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 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A01 compound treatment 0.1157 0.00961 0.56 0.1214 0.00945 0.61 0.8262 0.9993 1172919 ChemDiv3_001409 COc1ccc(cc1OC)C(=O)Nc2ccc(cc2)c3nc4cc(C)cc(C)c4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A02 compound treatment 0.1079 0.00181 0.11 0.1046 -0.00735 -0.47 -0.259 -0.5356 1360520 ChemDiv3_001410 CC(C)C1C(NC(CC1=O)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A03 compound treatment 0.1197 0.0136 0.8 0.1057 -0.00625 -0.4 0.2789 0.313 1912544 ChemDiv3_001411 OC(=O)CSCCc1ccncc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A04 compound treatment 0.2593 0.153 8.96 0.2559 0.144 9.24 12.8692 0.9999 1141661 ChemDiv3_001412 Clc1cccc2n(c3ccc(Br)cc3)c4nc(=O)[nH]c(=O)c4cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A05 compound treatment 0.1042 -0.00189 -0.11 0.0855 -0.0265 -1.7 -1.2789 -0.7516 3021166 ChemDiv3_001413 CC1(C)CC(=O)C(=CNCCN2CCOCC2)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A06 compound treatment 0.0886 -0.0175 -1.02 0.078 -0.034 -2.18 -2.2644 -0.9405 3119497 ChemDiv3_001414 CC(O)c1cccc(NC(=O)c2cnn3C(CC(Nc23)c4cccs4)C(F)(F)F)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A07 compound treatment 0.0831 -0.023 -1.34 0.0783 -0.0336 -2.16 -2.4782 -0.974 1556247 ChemDiv3_001415 COc1cccc(c1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A08 compound treatment 0.1245 0.0184 1.08 0.1381 0.0262 1.68 1.9481 0.9769 1464561 ChemDiv3_001416 CC(=O)Nc1cc2ccc(OC(=O)C)cc2oc1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A09 compound treatment 0.3864 0.28 16.39 0.3027 0.191 12.25 20.2489 0.9897 3021167 ChemDiv3_001417 Cc1cc(c(C#N)c(=S)[nH]1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A10 compound treatment 0.6485 0.542 31.72 0.3922 0.28 17.99 35.1491 0.9639 1216127 ChemDiv3_001418 CC(=O)N(Cc1ccccc1)C2CCCc3c2[nH]c4ccc(C)cc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A11 compound treatment 0.12 0.0139 0.81 0.1179 0.00595 0.38 0.8451 0.9406 1428104 ChemDiv3_001419 O=C(Nn1cnc2ccccc2c1=O)C3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A12 compound treatment 0.2021 0.096 5.61 0.1972 0.0853 5.47 7.8395 0.9999 3119498 ChemDiv3_001420 CCOc1cc(/C=C\2/SC(=O)NC2=O)ccc1OCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A13 compound treatment 0.1046 -0.00149 -0.09 0.1116 -3.5E-4 -0.02 -0.0777 -0.861 3021168 ChemDiv3_001421 O=C1CC(CC(=O)C1=CNCc2ccco2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A14 compound treatment 0.1173 0.0112 0.66 0.1353 0.0233 1.5 1.5233 0.9311 3119499 ChemDiv3_001422 CC(C)c1ccc(/C=C\2/N(C(=O)C)C(=S)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A15 compound treatment 0.4197 0.314 18.34 0.1733 0.0614 3.94 15.752 0.8398 1202793 ChemDiv3_001423 Cn1c(NC(=O)c2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A16 compound treatment 0.1025 -0.00359 -0.21 0.1074 -0.00455 -0.29 -0.3551 -0.987 1785399 ChemDiv3_001424 CCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A17 compound treatment 0.1019 -0.00419 -0.25 0.1028 -0.00915 -0.59 -0.5888 -0.9249 1694993 ChemDiv3_001425 Clc1c(cnn(c2ccccc2)c1=O)N3CCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A18 compound treatment 0.7258 0.62 36.24 0.5738 0.462 29.65 46.5886 0.995 3119500 ChemDiv3_001426 O=C1/C(=C\NCc2ccccc2)/Sc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A19 compound treatment 0.2387 0.133 7.75 0.1788 0.0669 4.29 8.5176 0.9611 1385512 ChemDiv3_001427 O=C(Nc1ccc2nn(nc2c1)c3ccccc3)C(c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A20 compound treatment 0.1058 -2.94E-4 -0.02 0.0891 -0.0228 -1.47 -1.0494 -0.7153 3021169 ChemDiv3_001428 Brc1ccccc1c2nc3sc4CCCc4c3c(=O)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A21 compound treatment 0.1191 0.013 0.76 0.1263 0.0144 0.92 1.1892 0.9955 1737060 ChemDiv3_001429 CN1CCc2c(C1)sc3NC(NC(=O)c23)c4ccc(OC(=O)c5ccccc5Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A22 compound treatment 0.1158 0.00971 0.57 0.1033 -0.00865 -0.56 0.0087 0.0109 3021170 ChemDiv3_001430 CCOC(=O)c1c(N/C=C\2/C(=O)N(C)c3ccccc23)scc1c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A23 mock treatment 0.1247 0.0186 1.09 0.104 -0.00795 -0.51 0.4085 0.3399 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 A24 mock treatment 0.1159 0.00981 0.57 0.1203 0.00835 0.54 0.7845 0.9994 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B01 compound treatment 0.1078 0.00171 0.1 0.1264 0.0144 0.93 0.7265 0.7787 3119501 ChemDiv3_001431 CCOc1ccc(/C=N\n2c(C)nnc2C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B02 compound treatment 0.1791 0.073 4.27 0.1858 0.0738 4.74 6.371 0.9986 3119502 ChemDiv3_001432 CCOc1ccc(/C=C/2\SC(=NC2=O)Nc3cccc(C)c3C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B03 compound treatment 0.0961 -0.00999 -0.58 0.1025 -0.00945 -0.61 -0.8422 -0.9998 3021171 ChemDiv3_001433 Cc1ccc(CN2CCN(CC2)/N=C\C=C\c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B04 compound treatment 0.082 -0.0241 -1.41 0.0975 -0.0144 -0.93 -1.6522 -0.9794 3119503 ChemDiv3_001434 Cn1/c(=N/C(=O)CCSc2ccccc2)/sc3cc(Cl)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B05 compound treatment 0.0796 -0.0265 -1.55 0.0927 -0.0193 -1.24 -1.9693 -0.9937 1384175 ChemDiv3_001435 Cc1cc(C)n(n1)C(=O)CNC(=O)c2cccs2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B06 compound treatment 0.6491 0.543 31.75 0.5298 0.418 26.82 41.4199 0.9965 3119504 ChemDiv3_001436 CC(C)(C)n1nc2CSCc2c1NC(=O)/C=C/c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B07 compound treatment 0.3734 0.267 15.63 0.2279 0.116 7.44 16.316 0.9424 1576625 ChemDiv3_001437 Cc1ccc(C)c(c1)C(=O)COC(=O)c2cccc(n2)C(=O)OCC(=O)c3cc(C)ccc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B08 compound treatment 0.1041 -0.00199 -0.12 0.1354 0.0234 1.51 0.982 0.6504 1569810 ChemDiv3_001438 Clc1ccc(COc2ccc3c4CCCc4c(=O)oc3c2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B09 compound treatment 0.1013 -0.00479 -0.28 0.114 0.00205 0.13 -0.1052 -0.3396 1294258 ChemDiv3_001439 Brc1cc(Br)c2cccnc2c1OC(=O)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B10 compound treatment 0.6005 0.494 28.91 0.5658 0.454 29.13 41.0445 1.0 3119505 ChemDiv3_001440 COc1cc([o+]c2ccccc12)c3ccc(cc3)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B11 compound treatment 0.1185 0.0124 0.73 0.1068 -0.00515 -0.33 0.2792 0.3502 3119506 ChemDiv3_001441 C(N1C2=NCCCN2c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B12 compound treatment 0.1051 -9.94E-4 -0.06 0.1108 -0.00115 -0.07 -0.0933 -0.993 3021172 ChemDiv3_001442 Clc1ccc2sc(cc(=O)c2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B13 compound treatment 0.1294 0.0233 1.36 0.1131 0.00115 0.07 1.0159 0.7443 1656193 ChemDiv3_001443 CC(C)(C)c1ccc(Cn2c(=N)n(CCO)c3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B14 compound treatment 0.1006 -0.00549 -0.32 0.1502 0.0382 2.46 1.5091 0.6094 1367556 ChemDiv3_001444 Cc1nn(C(=O)C2(CC3CC4CC(C3)C2)C4)c(C)c1Sc5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B15 compound treatment 0.49 0.384 22.45 0.4285 0.317 20.32 30.2431 0.9988 3119507 ChemDiv3_001445 O=C1OC2(CCCC2)OC(=O)C1=Cc3c[nH]c4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B16 compound treatment 0.1246 0.0185 1.08 0.1441 0.0321 2.06 2.2246 0.9546 1164014 ChemDiv3_001446 COc1ccc(Cn2c3ccccc3c4nc5ccccc5nc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B17 compound treatment 0.1263 0.0202 1.18 0.13 0.0181 1.16 1.6548 1.0 1193371 ChemDiv3_001447 CN(C)c1ccc(CNc2ccc3n(cnc3c2)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B18 compound treatment 0.1149 0.00881 0.51 0.1214 0.00945 0.61 0.7931 0.9967 3119508 ChemDiv3_001448 CCN(CC)c1nc2c(C)cccn2c(=O)c1/C=N/O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B19 compound treatment 0.1961 0.09 5.26 0.2227 0.111 7.11 8.7489 0.989 3021173 ChemDiv3_001449 CCCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B20 compound treatment 0.3616 0.256 14.94 0.2111 0.0992 6.36 15.0655 0.9277 1665994 ChemDiv3_001450 C=CCN(CC=C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B21 compound treatment 0.0896 -0.0165 -0.96 0.1042 -0.00775 -0.5 -1.0338 -0.9526 1144767 ChemDiv3_001451 Cn1cc(C(=O)c2ccccc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B22 compound treatment 0.2092 0.103 6.03 0.2072 0.0953 6.11 8.587 1.0 1499357 ChemDiv3_001452 CC(=O)N1CCN(CC1)C(=S)c2ccc(o2)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B23 mock treatment 0.0969 -0.00919 -0.54 0.1062 -0.00575 -0.37 -0.6412 -0.9832 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 B24 mock treatment 0.1023 -0.00379 -0.22 0.1173 0.00535 0.34 0.086 0.2103 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C01 compound treatment 0.6031 0.497 29.06 0.3027 0.191 12.25 29.2092 0.9262 1424763 ChemDiv3_001453 Ic1ccc(Nc2nc3nonc3nc2N4CCCCC4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C02 compound treatment 0.4369 0.331 19.34 0.4383 0.326 20.95 28.4923 0.9992 3021226 ChemDiv3_001454 CCN/1CCS\C1=C/C=C/C2=[N+](CC)CCS2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C03 compound treatment 0.181 0.0749 4.38 0.1832 0.0712 4.57 6.3315 0.9998 1048602 ChemDiv3_001455 CCCCc1oc2ccccc2c1C(=O)c3ccc(O)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C04 compound treatment 0.1252 0.0191 1.12 0.1182 0.00625 0.4 1.0737 0.9045 1647191 ChemDiv3_001456 CC(C)(C)C1CCc2nc(N)c3c(=O)oc4ccccc4c3c2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C05 compound treatment 0.1058 -2.94E-4 -0.02 0.1031 -0.00885 -0.57 -0.4139 -0.7282 1247277 ChemDiv3_001457 COc1cccc(c1)C2N(C(=O)C)c3ccccc3NC4=C2C(=O)CC(C)(C)C4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C06 compound treatment 0.0904 -0.0157 -0.92 0.0997 -0.0123 -0.79 -1.205 -0.997 3119509 ChemDiv3_001458 CCC(C)NC(=O)c1nn2C(CC(Nc2c1Cl)c3ccc(OC)cc3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C07 compound treatment 0.1173 0.0112 0.66 0.1108 -0.00115 -0.07 0.4112 0.6235 1174490 ChemDiv3_001459 COc1ccc(cc1)C2CC(=NN2S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C08 compound treatment 0.1345 0.0284 1.66 0.1573 0.0454 2.91 3.2331 0.9646 3021227 ChemDiv3_001460 O=C/1SC(=N\C1=C\c2ccco2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C09 compound treatment 0.1113 0.00521 0.3 0.1164 0.00445 0.29 0.4173 0.9995 1606754 ChemDiv3_001461 COc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C10 compound treatment 0.1529 0.0468 2.74 0.1731 0.0612 3.93 4.7111 0.9845 3021228 ChemDiv3_001462 CN(C)/C=C\1/Nc2ccccc2C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C11 compound treatment 0.1254 0.0193 1.13 0.5849 0.473 30.36 22.2668 0.7329 3119510 ChemDiv3_001463 Clc1ccccc1/C=C/C(=O)Nn2cnc3ccccc3c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C12 compound treatment 0.1 -0.00609 -0.36 0.0984 -0.0136 -0.87 -0.867 -0.9224 3021229 ChemDiv3_001464 C/C(=C\c1ccccc1)/C=C\2/SC(=O)NC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C13 compound treatment 0.1157 0.00961 0.56 0.0998 -0.0121 -0.78 -0.1543 -0.1605 3119511 ChemDiv3_001465 CC(C)CCNC=C1C(=O)CC(CC1=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C14 compound treatment 0.1307 0.0246 1.44 0.1674 0.0554 3.56 3.5345 0.9206 3119512 ChemDiv3_001466 CC(=O)N/1C(=S)NC(=O)\C1=C/c2c(Cl)cccc2Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C15 compound treatment 0.1027 -0.00339 -0.2 0.1173 0.00535 0.34 0.1025 0.2585 1388103 ChemDiv3_001467 COc1ccc(cc1)n2c(nc3ccccc3c2=O)c4ccco4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C16 compound treatment 1.9954 1.89 110.48 1.9222 1.81 116.21 160.2925 0.9997 3119513 ChemDiv3_001468 CN1CCN(Cc2c(O)ccc3c(=O)c(c4ccc(Cl)cc4Cl)c(oc23)C(F)(F)F)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C17 compound treatment 0.1247 0.0186 1.09 0.1234 0.0115 0.74 1.2891 0.9818 1040451 ChemDiv3_001469 Clc1c(cnn(c2ccccc2)c1=O)N3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C18 compound treatment 1.2211 1.12 65.2 0.8152 0.703 45.15 78.0264 0.9839 3119818 ChemDiv3_001470 CCC(=O)Oc1ccc(Br)cc1/C=C/2\Sc3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C19 compound treatment 0.093 -0.0131 -0.77 0.1024 -0.00955 -0.61 -0.9749 -0.9939 1725871 ChemDiv3_001471 CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)oc4ccccc43)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C20 compound treatment 0.0922 -0.0139 -0.81 0.1077 -0.00425 -0.27 -0.7674 -0.8954 3021230 ChemDiv3_001472 CCOC(=O)c1c(C)n(CC)c2ccc(OC)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C21 compound treatment 0.0742 -0.0319 -1.87 0.0859 -0.0261 -1.67 -2.5012 -0.9985 1698973 ChemDiv3_001473 Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C22 compound treatment 0.1124 0.00631 0.37 0.1146 0.00265 0.17 0.381 0.9383 3119657 ChemDiv3_001474 CN1C(=O)/C(=C/Nc2cccc3ccccc23)/c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C23 mock treatment 0.1141 0.00801 0.47 0.1073 -0.00465 -0.3 0.12 0.2161 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 C24 mock treatment 0.1232 0.0171 1.0 0.1138 0.00185 0.12 0.7913 0.7855 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D01 compound treatment 0.0953 -0.0108 -0.63 0.1133 0.00135 0.09 -0.385 -0.6043 3021231 ChemDiv3_001475 CCc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D02 compound treatment 1.79 1.68 98.47 2.0006 1.89 121.24 155.3583 0.9947 3119658 ChemDiv3_001476 COC(=O)CCN1C(=O)/C(=C\c2cccs2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D03 compound treatment 0.1781 0.072 4.21 0.1743 0.0624 4.0 5.8076 0.9997 3119659 ChemDiv3_001477 Clc1ccc(CN2CCN(CC2)/N=C\3/C(=O)Nc4ccccc34)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D04 compound treatment 0.088 -0.0181 -1.06 0.1207 0.00875 0.56 -0.351 -0.293 1518636 ChemDiv3_001478 CCOC(=O)C1CCN(CC1)C(=S)NC2Cc3ccccc3C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D05 compound treatment 0.0995 -0.00659 -0.39 0.1134 0.00145 0.09 -0.2068 -0.5214 1671796 ChemDiv3_001479 Cc1cc(C)n(n1)C(=O)CNC(=O)COc2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D06 compound treatment 1.3149 1.21 70.69 0.8929 0.781 50.13 85.4319 0.9858 1229552 ChemDiv3_001480 Cc1ccc(cc1)C(=O)Nc2c3CSCc3nn2c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D07 compound treatment 0.0977 -0.00839 -0.49 0.1266 0.0147 0.94 0.3179 0.2997 1448199 ChemDiv3_001481 O=C(c1ccccc1)c2ccc(Oc3cc(C#N)c4ccccc4n3)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D08 compound treatment 0.0981 -0.00799 -0.47 0.1164 0.00445 0.29 -0.1285 -0.2346 1186512 ChemDiv3_001482 OC(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D09 compound treatment 0.0844 -0.0217 -1.27 0.1064 -0.00555 -0.36 -1.1489 -0.872 1377235 ChemDiv3_001483 CCCCn1c(N)nc2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D10 compound treatment 0.0933 -0.0128 -0.75 0.0994 -0.0126 -0.81 -1.0987 -0.9993 1023460 ChemDiv3_001484 Cc1cc(cc([o+]1)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D11 compound treatment 0.1707 0.0646 3.78 0.1538 0.0418 2.69 4.5711 0.986 3021232 ChemDiv3_001485 Brc1ccc(s1)C(=O)CN2C3=NCCCN3c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D12 compound treatment 0.0894 -0.0167 -0.98 0.0945 -0.0175 -1.12 -1.4824 -0.9976 1192182 ChemDiv3_001486 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCCC2)c3ccccn3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D13 compound treatment 0.097 -0.00909 -0.53 0.105 -0.00695 -0.45 -0.6915 -0.9962 1376656 ChemDiv3_001487 CCCCn1c(=N)n(CCOc2ccccc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D14 compound treatment 0.1145 0.00841 0.49 0.1152 0.00325 0.21 0.4951 0.9272 1598019 ChemDiv3_001488 CC(=O)Oc1ccc2c(=O)c(c(C)oc2c1C)c3ccccc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D15 compound treatment 0.1062 1.06E-4 0.01 0.106 -0.00595 -0.38 -0.2657 -0.6955 3119660 ChemDiv3_001489 CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c3cccc(Cl)c3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D16 compound treatment 0.117 0.0109 0.64 0.1283 0.0164 1.05 1.1931 0.9715 1618279 ChemDiv3_001490 Cc1ccc2nc(Cl)c(CC3CC(=NN3C(=O)CCCC(=O)O)c4ccccc4)cc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D17 compound treatment 0.0936 -0.0125 -0.73 0.0873 -0.0246 -1.58 -1.6355 -0.9384 1508458 ChemDiv3_001491 Cc1ccc(cc1)n2cnc3cc(NC(=O)c4ccccc4)ccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D18 compound treatment 0.1373 0.0312 1.82 0.1444 0.0325 2.08 2.7633 0.9978 1297401 ChemDiv3_001492 Cc1cc(OCc2c(F)cccc2Cl)c3c4CCCCc4c(=O)oc3c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D19 compound treatment 0.891 0.785 45.9 0.3347 0.223 14.3 42.566 0.8854 1442148 ChemDiv3_001493 Cc1cccc(c1)N2COc3ccc4ccccc4c3C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D20 compound treatment 0.0945 -0.0116 -0.68 0.1002 -0.0118 -0.75 -1.0128 -0.9986 1177599 ChemDiv3_001494 COc1ccccc1C(=O)Nc2c3CSCc3nn2c4ccc(Oc5ccccc5)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D21 compound treatment 0.5462 0.44 25.74 0.4091 0.297 19.08 31.6862 0.9891 1313552 ChemDiv3_001495 O=C(Cn1c2ncnn2c3ccccc13)c4ccc(cc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D22 compound treatment 0.1004 -0.00569 -0.33 0.1161 0.00415 0.27 -0.047 -0.1103 1124488 ChemDiv3_001496 CSc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D23 mock treatment 0.1051 -9.94E-4 -0.06 0.1149 0.00295 0.19 0.0928 0.4686 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 D24 mock treatment 0.0953 -0.0108 -0.63 0.1173 0.00535 0.34 -0.2035 -0.2831 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E01 compound treatment 0.1002 -0.00589 -0.34 0.1083 -0.00365 -0.23 -0.4094 -0.9823 1465681 ChemDiv3_001497 Brc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E02 compound treatment 0.1048 -0.00129 -0.08 0.112 5.0E-5 0.0 -0.0512 -0.6765 1437302 ChemDiv3_001498 Clc1nc(NCCN2CCOCC2)nc(NC3CCCCC3)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E03 compound treatment 0.14 0.0339 1.98 0.1262 0.0143 0.91 2.0488 0.9383 1173233 ChemDiv3_001499 S=C(Nc1ccccc1)Nc2ccc3c(c2)oc4ccccc43 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E04 compound treatment 0.106 -9.38E-5 -0.01 0.1103 -0.00165 -0.11 -0.0788 -0.7427 1598038 ChemDiv3_001500 CCOc1cccc(c1)C(=O)Oc2cccc3ccc(C)nc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E05 compound treatment 0.1275 0.0214 1.25 0.1174 0.00545 0.35 1.1325 0.8713 1192729 ChemDiv3_001501 CC(C)OC(=O)C1=C(C)OC23OC(=C(C#N)C31C(=O)c4ccccc42)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E06 compound treatment 0.1043 -0.00179 -0.1 0.1158 0.00385 0.25 0.1006 0.3747 1490936 ChemDiv3_001502 CCC(C)C1NC(=O)NC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E07 compound treatment 0.1013 -0.00479 -0.28 0.0925 -0.0194 -1.25 -1.0811 -0.8448 3119661 ChemDiv3_001503 Cc1ccc2nc(O)c(C3=NN(C(C3)c4ccccc4)C(=O)CCC(=O)O)c(c5ccccc5)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E08 compound treatment 0.113 0.00691 0.4 0.1166 0.00465 0.3 0.4966 0.9889 1449149 ChemDiv3_001504 CCC(=O)Nc1ccc(cc1NC(=O)CC)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E09 compound treatment 0.111 0.00491 0.29 0.0914 -0.0205 -1.32 -0.73 -0.5407 1579424 ChemDiv3_001505 Cc1c(Cc2ccccc2)c(Cl)n3c4ccccc4nc3c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E10 compound treatment 0.4663 0.36 21.06 0.2737 0.162 10.38 22.2363 0.9469 3119662 ChemDiv3_001506 CCN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E11 compound treatment 0.1855 0.0794 4.64 0.2014 0.0895 5.74 7.3437 0.9944 1182144 ChemDiv3_001507 Cc1cc(N2CCOCC2)c3c(N)cc(C)c(C)c3n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E12 compound treatment 0.6001 0.494 28.89 0.5919 0.48 30.81 42.2127 0.9995 3021233 ChemDiv3_001508 COc1cc(/C=C\2/SC(=S)NC2=O)ccc1OC(=O)c3cccc(C)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E13 compound treatment 0.1043 -0.00179 -0.1 0.1125 5.5E-4 0.04 -0.0492 -0.4446 1369185 ChemDiv3_001509 CCNCC(O)c1cccc(OC(=O)c2ccccc2C)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E14 compound treatment 0.1751 0.069 4.04 0.1633 0.0514 3.3 5.1842 0.995 3119663 ChemDiv3_001510 CCN1C(=O)/C(=C/2\NC(=S)NC2=O)/c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E15 compound treatment 0.1028 -0.00329 -0.19 0.1001 -0.0118 -0.76 -0.6741 -0.859 1448713 ChemDiv3_001511 CC(=O)Nc1ccccc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E16 compound treatment 0.1574 0.0513 3.0 0.1604 0.0485 3.11 4.3207 0.9998 3119664 ChemDiv3_001512 Cc1ccccc1/N=C/2\C(=O)N(CN3CCCCC3)c4ccc(Br)cc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E17 compound treatment 0.1125 0.00641 0.37 0.1173 0.00535 0.34 0.5077 0.9991 3021234 ChemDiv3_001513 Clc1c(cn[nH]c1=O)N2CCCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E18 compound treatment 0.3284 0.222 13.0 0.2861 0.174 11.18 17.0972 0.9972 3119665 ChemDiv3_001514 C/C(=C/1\Sc2ccccc2C1=O)/Nc3ccc(C)cc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E19 compound treatment 0.0662 -0.0399 -2.33 0.0708 -0.0411 -2.64 -3.5175 -0.9981 1455795 ChemDiv3_001515 O=C(COc1ccc2ccccc2c1)Nc3cccc(c3)c4nc5ncccc5o4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E20 compound treatment 0.1559 0.0498 2.91 0.1498 0.0379 2.43 3.7775 0.9959 1548836 ChemDiv3_001516 CCOC(=O)c1c(C)n(c2ccc(OC)cc2)c3ccc(OC)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E21 compound treatment 0.0779 -0.0282 -1.65 0.0795 -0.0325 -2.08 -2.6388 -0.9933 3021235 ChemDiv3_001517 Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E22 compound treatment 0.6866 0.581 33.95 0.7533 0.641 41.17 53.1158 0.9954 3119666 ChemDiv3_001518 O=C/1OC(=N\C1=C/Nc2ccccc2)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E23 mock treatment 0.098 -0.00809 -0.47 0.1043 -0.00765 -0.49 -0.6819 -0.9998 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 E24 mock treatment 0.1085 0.00241 0.14 0.1215 0.00955 0.61 0.533 0.8474 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F01 compound treatment 0.0966 -0.00949 -0.56 0.1015 -0.0104 -0.67 -0.8669 -0.9956 3119667 ChemDiv3_001519 Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F02 compound treatment 0.1203 0.0142 0.83 0.1251 0.0132 0.84 1.1843 1.0 3021236 ChemDiv3_001520 Brc1cccc(/C=C/2\SC(=S)N(CC(=O)N3CCCc4ccccc34)C2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F03 compound treatment 0.0876 -0.0185 -1.08 0.0933 -0.0187 -1.2 -1.6113 -0.9987 3119668 ChemDiv3_001521 C(N1CCN(CC1)/N=C/C=C/c2ccccc2)c3cccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F04 compound treatment 0.1832 0.0771 4.51 0.162 0.05 3.21 5.4601 0.9862 1686599 ChemDiv3_001522 O=C(NCc1n[nH]c(=S)n1c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F05 compound treatment 0.1064 3.06E-4 0.02 0.1254 0.0135 0.86 0.6232 0.7216 1371196 ChemDiv3_001523 CCOc1ccc(cc1)C(=O)NCC(=O)n2nc(C)cc2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F06 compound treatment 0.1167 0.0106 0.62 0.1202 0.00825 0.53 0.813 0.9969 1292858 ChemDiv3_001524 Clc1ccc(cc1)n2nc3CSCc3c2NC(=O)Cc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F07 compound treatment 0.2414 0.135 7.91 0.1412 0.0293 1.88 6.9225 0.8513 1135980 ChemDiv3_001525 COc1cccc(c1)C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(OC)c4)cc3)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F08 compound treatment 2.0082 1.9 111.23 2.0123 1.9 121.99 164.9116 0.9989 3021237 ChemDiv3_001526 CC(C)C(N1C(=O)/C(=C/c2ccc(C)cc2)/SC1=S)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F09 compound treatment 0.094 -0.0121 -0.71 0.1179 0.00595 0.38 -0.23 -0.2861 1387806 ChemDiv3_001527 Nc1nc2ccccc2n1CCN3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F10 compound treatment 0.4651 0.359 20.99 0.1804 0.0684 4.39 17.9515 0.837 3119819 ChemDiv3_001528 Cc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F11 compound treatment 0.0885 -0.0176 -1.03 0.1127 7.5E-4 0.05 -0.6934 -0.6733 1175819 ChemDiv3_001529 CCn1c2nc(C)c(C(=O)OC)n2c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F12 compound treatment 0.4982 0.392 22.93 0.4726 0.361 23.15 32.584 1.0 3021293 ChemDiv3_001530 COc1cc(/C=C/2\SC(=S)N(C(C(C)C)C(=O)O)C2=O)cc(OC)c1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F13 compound treatment 0.0858 -0.0203 -1.19 0.1022 -0.00975 -0.63 -1.2817 -0.9553 1207608 ChemDiv3_001531 Cc1ccc(OCCn2c(N)nc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F14 compound treatment 0.6499 0.544 31.8 0.2433 0.131 8.43 28.4479 0.8647 3021294 ChemDiv3_001532 CC(=O)Oc1ccc2c(=O)c(c3ccccc3)c(oc2c1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F15 compound treatment 0.1062 1.06E-4 0.01 0.1099 -0.00205 -0.13 -0.0887 -0.673 1429215 ChemDiv3_001533 Brc1cccc(NC(=O)C2C(=C2c3ccccc3)c4ccccc4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F16 compound treatment 0.1078 0.00171 0.1 0.115 0.00305 0.2 0.209 0.9511 1221702 ChemDiv3_001534 COc1ccc(cc1)C2=NN(C(C2)c3cc4ccccc4nc3Cl)C(=O)c5cccs5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F17 compound treatment 0.1114 0.00531 0.31 0.1219 0.00995 0.64 0.6711 0.945 1912856 ChemDiv3_001535 Clc1ccccc1S(=O)(=O)NC(=O)NCc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F18 compound treatment 0.103 -0.00309 -0.18 0.1213 0.00935 0.6 0.2965 0.473 3021295 ChemDiv3_001536 COC(=O)C1=C(C)N(C)C(=S)NC1c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F19 compound treatment 0.0981 -0.00799 -0.47 0.094 -0.018 -1.15 -1.1453 -0.9211 3021296 ChemDiv3_001537 C=CCn1c(=S)n(CC=C)c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F20 compound treatment 0.5751 0.469 27.43 0.2499 0.138 8.86 25.6547 0.8902 1512592 ChemDiv3_001538 CC(C)C(=O)Nc1c2CSCc2nn1c3ccc(Oc4ccccc4)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F21 compound treatment 0.0905 -0.0156 -0.91 0.0963 -0.0157 -1.0 -1.3552 -0.9988 1573297 ChemDiv3_001539 c1coc(c1)c2cn3ccc4ccccc4c3n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F22 compound treatment 0.0882 -0.0179 -1.05 0.1004 -0.0116 -0.74 -1.2642 -0.9858 1238343 ChemDiv3_001540 CSc1nc2ccc3nc(NC(=O)c4ccccc4Cl)sc3c2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F23 mock treatment 0.1086 0.00251 0.15 0.1166 0.00465 0.3 0.3147 0.9464 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 F24 mock treatment 0.1059 -1.94E-4 -0.01 0.1151 0.00315 0.2 0.135 0.6664 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G01 compound treatment 0.1368 0.0307 1.8 0.134 0.0221 1.42 2.2706 0.9931 3119820 ChemDiv3_001541 COC(=O)c1cc(ccc1Cl)c2ccc(/C=C\3/C(=C(C#N)C(=O)N=C3O)C)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G02 compound treatment 0.1032 -0.00289 -0.17 0.1066 -0.00535 -0.34 -0.3625 -0.9468 3021297 ChemDiv3_001542 COc1nc(Nc2ccc3OCOc3c2)nc(OC)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G03 compound treatment 0.1062 1.06E-4 0.01 0.1061 -0.00585 -0.38 -0.2612 -0.6953 1468410 ChemDiv3_001543 CC1(C)CC(=O)C=C(C1)NCC2CCN(CC2)C(=S)Nc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G04 compound treatment 0.1167 0.0106 0.62 0.1141 0.00215 0.14 0.5361 0.8438 3119821 ChemDiv3_001544 CCOC(=O)c1cc2NC(CC(n2n1)C(F)(F)F)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G05 compound treatment 0.1093 0.00321 0.19 0.1143 0.00235 0.15 0.2392 0.9942 3021298 ChemDiv3_001545 CC(C)OC(=O)CSc1nc2ccccc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G06 compound treatment 0.1044 -0.00169 -0.1 0.0992 -0.0127 -0.82 -0.6488 -0.7869 3119822 ChemDiv3_001546 CCc1ccc(cc1)N2N(O)c3ccccc3NC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G07 compound treatment 0.1043 -0.00179 -0.1 0.1094 -0.00255 -0.16 -0.1899 -0.9769 1165154 ChemDiv3_001547 Cc1cc(C)cc(CC2CC(=O)N(CCc3ccc4OCOc4c3)C2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G08 compound treatment 0.114 0.00791 0.46 0.1169 0.00495 0.32 0.5516 0.9833 1431964 ChemDiv3_001548 CC(=O)N1CC2(NC(=O)c3ccccc3N2)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G09 compound treatment 0.1346 0.0285 1.67 0.1342 0.0222 1.43 2.1887 0.997 1737262 ChemDiv3_001549 Cc1cc(NCCO)n2c3ccccc3nc2c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G10 compound treatment 1.9985 1.89 110.66 1.8945 1.78 114.43 159.1633 0.9999 3119823 ChemDiv3_001550 CCN1C(=O)/C(=C\c2ccsc2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G11 compound treatment 0.1124 0.00631 0.37 0.1134 0.00145 0.09 0.3266 0.8587 3119824 ChemDiv3_001551 O=C1CC(CC(=O)C1=CNCc2ccncc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G12 compound treatment 1.8771 1.77 103.56 1.5052 1.39 89.44 136.4721 0.9973 3021299 ChemDiv3_001552 COc1ccc(cc1)N2C(=O)/C(=C\C=C\c3ccccc3)/SC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G13 compound treatment 0.1049 -0.00119 -0.07 0.1152 0.00325 0.21 0.0982 0.4462 3119825 ChemDiv3_001553 COc1ccc(/C=c/2\oc3cccc4c(OC)ccc(c2=O)c34)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G14 compound treatment 0.0904 -0.0157 -0.92 0.1102 -0.00175 -0.11 -0.7284 -0.7878 1172050 ChemDiv3_001554 CCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G15 compound treatment 0.1989 0.0928 5.43 0.1808 0.0688 4.42 6.9627 0.9948 3119826 ChemDiv3_001555 COc1cc(/C=C/2\SC(=S)NC2=O)ccc1OCc3cccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G16 compound treatment 0.131 0.0249 1.46 0.1465 0.0345 2.22 2.5982 0.9792 3119827 ChemDiv3_001556 O=C/1N(CN2CCOCC2)c3ccccc3\C1=N\c4cccnc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G17 compound treatment 0.1448 0.0387 2.26 0.1414 0.0295 1.89 2.9373 0.996 3021300 ChemDiv3_001557 CC1=C(C(NC(=S)N1)c2ccc(F)cc2)C(=O)Nc3cccc(Cl)c3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G18 compound treatment 0.1447 0.0386 2.26 0.1538 0.0418 2.69 3.496 0.9963 3119828 ChemDiv3_001558 CC(=O)N(/N=C/1\Sc2ccccc2C1=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G19 compound treatment 0.1026 -0.00349 -0.2 0.121 0.00905 0.58 0.2663 0.4325 1604755 ChemDiv3_001559 O=C(COc1ccc2ccccc2c1)Nc3ccc4nn(nc4c3)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G20 compound treatment 0.1074 0.00131 0.08 0.1023 -0.00965 -0.62 -0.384 -0.6153 1447009 ChemDiv3_001560 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OC(=O)C)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G21 compound treatment 1.2983 1.19 69.72 0.8345 0.723 46.38 82.0946 0.9804 3119829 ChemDiv3_001561 CCc1ccc(cc1)N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G22 compound treatment 0.11 0.00391 0.23 0.118 0.00605 0.39 0.4361 0.968 3021301 ChemDiv3_001562 CC/1=NN(C(=S)\C1=C\Nc2cccc(Br)c2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G23 mock treatment 0.0967 -0.00939 -0.55 0.1012 -0.0107 -0.69 -0.8764 -0.9936 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 G24 mock treatment 0.0995 -0.00659 -0.39 0.0999 -0.0121 -0.77 -0.8196 -0.9483 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H01 compound treatment 0.0906 -0.0155 -0.91 0.1151 0.00315 0.2 -0.4977 -0.5361 3119830 ChemDiv3_001563 Oc1ccc2ccccc2c1/C=N/N3CCN(Cc4ccccc4)CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H02 compound treatment 0.1154 0.00931 0.54 0.1206 0.00865 0.56 0.7774 0.9999 1322139 ChemDiv3_001564 CCOC(=O)c1c(C)n(c2ccccc2)c3ccc(OC(=O)c4ccccc4NC(=O)CC)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H03 compound treatment 0.1068 7.06E-4 0.04 0.1143 0.00235 0.15 0.1359 0.8687 3119831 ChemDiv3_001565 C1CN(CCN1/N=C\c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H04 compound treatment 0.114 0.00791 0.46 0.1167 0.00475 0.3 0.5425 0.9796 3119832 ChemDiv3_001566 CCOc1ccc2n(C)/c(=N/C(=O)c3cc4ccccc4cc3OC)/sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H05 compound treatment 0.1372 0.0311 1.82 0.1454 0.0335 2.15 2.8046 0.9966 1575164 ChemDiv3_001567 O=C(Sc1ccc(Oc2ccc(SC(=O)c3ccco3)cc2)cc1)c4ccco4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H06 compound treatment 0.3742 0.268 15.68 0.2266 0.115 7.36 16.2901 0.9406 1615009 ChemDiv3_001568 CC(C)(C)n1nc2CSCc2c1NC(=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H07 compound treatment 0.1078 0.00171 0.1 0.1203 0.00835 0.54 0.4496 0.8246 1373227 ChemDiv3_001569 OC(=O)C1CCCCC1C(=O)Nc2cccc(c2)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H08 compound treatment 0.1451 0.039 2.28 0.1301 0.0181 1.17 2.4367 0.9514 1684031 ChemDiv3_001570 OCc1cc(=O)c(O)c(o1)C(Nc2ccccn2)c3ccccc3O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H09 compound treatment 0.0975 -0.00859 -0.5 0.1028 -0.00915 -0.59 -0.7707 -0.997 1601378 ChemDiv3_001571 OC(Cn1c(=N)n(Cc2ccccc2)c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H10 compound treatment 0.6652 0.559 32.69 0.643 0.531 34.09 47.2241 0.9998 3119833 ChemDiv3_001572 CCOc1ccc(cc1)c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H11 compound treatment 0.6526 0.547 31.96 0.4184 0.306 19.67 36.5079 0.9728 1449806 ChemDiv3_001573 COc1ccc(cc1)C(=O)Cn2c(=N)n(CC=C)c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H12 compound treatment 0.2331 0.127 7.43 0.2418 0.13 8.34 11.1458 0.9983 3119834 ChemDiv3_001574 Cc1ccc(Sc2c(nc3sccn23)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H13 compound treatment 0.0763 -0.0298 -1.74 0.0901 -0.0219 -1.4 -2.2238 -0.9942 1668029 ChemDiv3_001575 Nc1nc2ccccc2n1CCOc3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H14 compound treatment 0.1001 -0.00599 -0.35 0.1055 -0.00645 -0.41 -0.5406 -0.9966 3119835 ChemDiv3_001576 COc1ccc2c(=O)c(c3ccccc3C)c(oc2c1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H15 compound treatment 0.4024 0.296 17.33 0.1063 -0.00565 -0.36 11.9954 0.6922 3021302 ChemDiv3_001577 Brc1cccc(c1)N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H16 compound treatment 0.1151 0.00901 0.53 0.1273 0.0154 0.99 1.0692 0.9569 3119836 ChemDiv3_001578 Cc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(Br)o3)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H17 compound treatment 1.7194 1.61 94.34 0.9976 0.886 56.85 106.91 0.9706 1123601 ChemDiv3_001579 CCOC(=O)CNc1ccc(cc1)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H18 compound treatment 0.0917 -0.0144 -0.84 0.1372 0.0253 1.62 0.551 0.3017 3119837 ChemDiv3_001580 Clc1ccc(cc1)C(=O)/C=C/C=C/c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H19 compound treatment 0.1227 0.0166 0.97 0.1297 0.0177 1.14 1.4924 0.9968 3119838 ChemDiv3_001581 Cc1ccc(O)c(c1)c2cc(nc(n2)c3ccccc3)C(F)(F)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H20 compound treatment 0.1246 0.0185 1.08 0.1182 0.00625 0.4 1.0489 0.9088 3021303 ChemDiv3_001582 Cc1ccc(c(C)c1)n2nc3CSCc3c2NC(=O)Cc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H21 compound treatment 0.0987 -0.00739 -0.43 0.112 5.0E-5 0.0 -0.3035 -0.7018 1718858 ChemDiv3_001583 Cc1nc2n(CCN3CCOCC3)c4ccccc4n2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H22 compound treatment 0.1394 0.0333 1.95 0.1437 0.0318 2.04 2.8184 0.9997 1657446 ChemDiv3_001584 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)c4ccc(Oc5ccccc5)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H23 mock treatment 0.0875 -0.0186 -1.09 0.1041 -0.00785 -0.5 -1.1252 -0.9389 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 H24 mock treatment 0.1011 -0.00499 -0.29 0.102 -0.00995 -0.64 -0.6581 -0.9371 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I01 compound treatment 0.1138 0.00771 0.45 0.1272 0.0153 0.98 1.0109 0.938 1538533 ChemDiv3_001585 COc1ccc(cc1)C2NC(=S)NC(=C2C(=O)N)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I02 compound treatment 0.1194 0.0133 0.78 0.1055 -0.00645 -0.41 0.2574 0.292 3119978 ChemDiv3_001586 Cc1cccc(CSCc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I03 compound treatment 0.0965 -0.00959 -0.56 0.109 -0.00295 -0.19 -0.5306 -0.8961 3021304 ChemDiv3_001587 CC1(C)CC(=O)C(=CNCCN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I04 compound treatment 0.1023 -0.00379 -0.22 0.1186 0.00665 0.43 0.145 0.3014 3119979 ChemDiv3_001588 FC(F)(F)c1c2CCc3ccccc3-c2nc4cc(nn14)C(=O)Nc5ccc(Cl)cc5Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I05 compound treatment 0.0828 -0.0233 -1.36 0.0882 -0.0238 -1.52 -2.0412 -0.9984 1590870 ChemDiv3_001589 CCOc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I06 compound treatment 1.9083 1.8 105.39 1.8968 1.78 114.58 155.538 0.9991 3119980 ChemDiv3_001590 CC(C)N1C(=O)/C(=C/c2cccc(Br)c2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I07 compound treatment 0.0856 -0.0205 -1.2 0.0984 -0.0136 -0.87 -1.4625 -0.9876 3119981 ChemDiv3_001591 OC(=O)C(CC(=O)Nc1cccc(c1)C(F)(F)F)Cc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I08 compound treatment 0.1168 0.0107 0.63 0.1287 0.0168 1.08 1.203 0.9669 3427363 ChemDiv3_001592 COc1cc2CCN3CC4N(CCc5cc(OC)c(OC)cc45)CC3c2cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I09 compound treatment 0.13 0.0239 1.4 0.1255 0.0136 0.87 1.6036 0.9739 1494132 ChemDiv3_001593 N#Cc1c2CCCc2c(Nc3ccccc3)n4c5ccccc5nc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I10 compound treatment 0.1104 0.00431 0.25 0.1244 0.0124 0.8 0.7432 0.8869 3119982 ChemDiv3_001594 C/C(=C\c1ccccc1)/C=C\2/SC(=S)N(C3CCCCC3)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I11 compound treatment 0.0994 -0.00669 -0.39 0.1107 -0.00125 -0.08 -0.3335 -0.8347 3021305 ChemDiv3_001595 O=C1CC(CC(=O)C1=CNCCN2CCOCC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I12 compound treatment 0.126 0.0199 1.16 0.1527 0.0408 2.62 2.6729 0.9335 3119983 ChemDiv3_001596 O=C/1N\C(=N/c2ccccc2)\S\C1=C\c3cccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I13 compound treatment 0.0977 -0.00839 -0.49 0.119 0.00705 0.45 -0.027 -0.0405 3021306 ChemDiv3_001597 COc1ccc2c(=O)/c(=C/c3ccc4OCOc4c3)/oc5cccc1c52 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I14 compound treatment 0.0852 -0.0209 -1.22 0.1039 -0.00805 -0.52 -1.2293 -0.9267 1203947 ChemDiv3_001598 CC(C)Nc1nc(nc2ccccc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I15 compound treatment 0.1128 0.00671 0.39 0.1191 0.00715 0.46 0.6019 0.9969 3021307 ChemDiv3_001599 COc1cc(/C=c\2/sc3nc4ccccc4n3c2=O)cc(OC)c1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I16 compound treatment 0.1496 0.0435 2.54 0.1469 0.035 2.24 3.3854 0.998 3119984 ChemDiv3_001600 CN(C)CN1C(=O)/C(=N\c2ccc3ccccc3c2)/c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I17 compound treatment 0.1082 0.00211 0.12 0.1077 -0.00425 -0.27 -0.1058 -0.3535 1726741 ChemDiv3_001601 O=C(NCc1ccncc1)C2c3ccccc3Oc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I18 compound treatment 0.2675 0.161 9.44 0.2525 0.141 9.02 13.0539 0.9997 3021308 ChemDiv3_001602 CCOc1ccc(cc1)N(/C=C/2\Sc3ccccc3C2=O)C(=O)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I19 compound treatment 0.096 -0.0101 -0.59 0.1058 -0.00615 -0.39 -0.6965 -0.9809 1339625 ChemDiv3_001603 Fc1ccccc1C(=O)Nc2ccc3OCCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I20 compound treatment 0.0848 -0.0213 -1.25 0.1003 -0.0117 -0.75 -1.4093 -0.9703 1713175 ChemDiv3_001604 COc1ccc2n(c(C)c(C(=O)O)c2c1)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I21 compound treatment 0.0959 -0.0102 -0.6 0.1061 -0.00585 -0.38 -0.687 -0.9752 3119985 ChemDiv3_001605 OC(=O)c1ccc(cc1)n2nnnc2SCC(=O)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I22 compound treatment 0.1135 0.00741 0.43 0.1415 0.0296 1.9 1.6476 0.8468 3119986 ChemDiv3_001606 CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I23 mock treatment 0.1125 0.00641 0.37 0.1112 -7.5E-4 -0.05 0.2308 0.6112 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 I24 mock treatment 0.1065 4.06E-4 0.02 0.1198 0.00785 0.5 0.3731 0.7396 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J01 compound treatment 0.1104 0.00431 0.25 0.1309 0.019 1.22 1.0383 0.8358 3021309 ChemDiv3_001607 Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J02 compound treatment 0.106 -9.38E-5 -0.01 0.1106 -0.00135 -0.09 -0.0652 -0.7503 1644734 ChemDiv3_001608 C=CCNC(=O)c1cc(=O)c2ccccc2o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J03 compound treatment 0.1365 0.0304 1.78 0.1384 0.0265 1.7 2.4579 0.9997 3021310 ChemDiv3_001609 COc1ccccc1/C=C/C=N\N2CCN(CC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J04 compound treatment 0.1015 -0.00459 -0.27 0.104 -0.00795 -0.51 -0.5508 -0.9551 1423874 ChemDiv3_001610 O=C(CCOc1ccccc1)Nc2nc3c(ccc4ccccc34)s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J05 compound treatment 0.1826 0.0765 4.47 0.1704 0.0585 3.75 5.8166 0.9962 1201781 ChemDiv3_001611 O=C(COC(=O)c1ccccc1Nc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J06 compound treatment 0.4438 0.338 19.75 0.2299 0.118 7.57 19.3177 0.9134 1685020 ChemDiv3_001612 CC(C)(C)c1ccc(cc1)C(=O)Nc2c3CSCc3nn2c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J07 compound treatment 0.1152 0.00911 0.53 0.1173 0.00535 0.34 0.6194 0.9775 1369848 ChemDiv3_001613 COc1ccc(NC(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J08 compound treatment 2.0738 1.97 115.06 2.0866 1.97 126.76 170.9968 0.9988 3021370 ChemDiv3_001614 CC(N1C(=O)/C(=C\c2ccc(C)o2)/SC1=S)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J09 compound treatment 0.1119 0.00581 0.34 0.1214 0.00945 0.61 0.669 0.9624 1352921 ChemDiv3_001615 COC(=O)Cn1c(=N)n(C)c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J10 compound treatment 0.1044 -0.00169 -0.1 0.1074 -0.00455 -0.29 -0.2766 -0.8967 1463142 ChemDiv3_001616 COC(=O)C1C(C(=C(NC1=O)SCc2ccccc2)C#N)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J11 compound treatment 0.2932 0.187 10.94 0.2335 0.122 7.8 13.2541 0.9863 1215092 ChemDiv3_001617 C=CCn1c(=N)n(CC(=O)c2ccc(cc2)c3ccccc3)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J12 compound treatment 0.4658 0.36 21.03 0.4554 0.343 22.05 30.4635 0.9997 3021371 ChemDiv3_001618 COc1ccc(cc1)C(=O)On2c(cc3ccccc23)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J13 compound treatment 0.1069 8.06E-4 0.05 0.1294 0.0175 1.12 0.8254 0.7362 1340086 ChemDiv3_001619 O=C(Nc1ccccc1C(=O)NC2CCCCC2)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J14 compound treatment 0.3645 0.258 15.11 0.3734 0.261 16.78 22.5527 0.9986 3021372 ChemDiv3_001620 Oc1ccccc1/C=C/2\N=C3CCCCCN3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J15 compound treatment 0.1513 0.0452 2.64 0.1884 0.0765 4.91 5.3395 0.9579 1558867 ChemDiv3_001621 Cc1cc(C)cc(NC(=O)Nc2ccccc2C(=O)Nc3cc(C)cc(C)c3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J16 compound treatment 0.1341 0.028 1.64 0.1478 0.0359 2.3 2.7854 0.9861 1137505 ChemDiv3_001622 Cc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccc(C)cc4)c5ccccc5)C(=O)CCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J17 compound treatment 0.1004 -0.00569 -0.33 0.1274 0.0155 0.99 0.4659 0.4453 1319284 ChemDiv3_001623 Cc1cc(O)ccc1n2c(=O)c3cc4c(=O)n(c5ccc(O)cc5C)c(=O)c4cc3c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J18 compound treatment 0.3456 0.24 14.01 0.3297 0.218 13.98 19.7875 1.0 1596958 ChemDiv3_001624 CC1CCc2nc(NC(=O)c3ccc(cc3)S(=O)(=O)N(CC=C)CC=C)sc2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J19 compound treatment 0.1161 0.01 0.59 0.1256 0.0137 0.88 1.0334 0.9807 3021373 ChemDiv3_001625 FC(F)(F)C1(CC(=O)c2ccco2)NCCN1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J20 compound treatment 0.153 0.0469 2.74 0.131 0.0191 1.22 2.8042 0.9338 3119987 ChemDiv3_001626 Cc1ccc(cc1)n2nc3CSCc3c2NC(=O)/C=C\c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J21 compound treatment 1.6745 1.57 91.71 0.3476 0.236 15.13 75.5481 0.8128 3021374 ChemDiv3_001627 O=C(CCCN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCCc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J22 compound treatment 0.1048 -0.00129 -0.08 0.1154 0.00345 0.22 0.1031 0.4406 3119988 ChemDiv3_001628 Cn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)/sc4c1ccc5ccccc45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J23 mock treatment 0.1113 0.00521 0.3 0.1097 -0.00225 -0.14 0.1131 0.3358 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 J24 mock treatment 0.1035 -0.00259 -0.15 0.1105 -0.00145 -0.09 -0.1731 -0.9725 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K01 compound treatment 0.141 0.0349 2.04 0.1267 0.0147 0.95 2.1129 0.939 1467244 ChemDiv3_001629 CC(C)(C)c1cc(cc(c1)S(=O)(=O)CCc2ccccn2)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K02 compound treatment 0.1121 0.00601 0.35 0.1275 0.0156 1.0 0.9542 0.9017 3021375 ChemDiv3_001630 Fc1ccccc1CSCc2nnc(NC(=O)/C=C/c3ccccc3)s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K03 compound treatment 0.1039 -0.00219 -0.13 0.1079 -0.00405 -0.26 -0.2745 -0.947 3119989 ChemDiv3_001631 CCCC/1=NN(C(=O)\C1=C\N(C)C)c2nc3ccccc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K04 compound treatment 0.1047 -0.00139 -0.08 0.1195 0.00755 0.48 0.2851 0.5801 3119990 ChemDiv3_001632 CC(C)OC(=O)c1cnn2c(cc(nc12)c3ccc(C)cc3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K05 compound treatment 0.1092 0.00311 0.18 0.1167 0.00475 0.3 0.3441 0.9694 1566112 ChemDiv3_001633 COC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K06 compound treatment 0.1045 -0.00159 -0.09 0.1197 0.00775 0.5 0.2859 0.5648 3119991 ChemDiv3_001634 O=S(=O)(NCc1ccccc1)c2ccc3OCCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K07 compound treatment 0.1081 0.00201 0.12 0.1375 0.0256 1.64 1.2427 0.7558 1513154 ChemDiv3_001635 OC(=O)CN1C(=O)CC(Cc2ccc(Cl)cc2)C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K08 compound treatment 0.3014 0.195 11.42 0.2607 0.149 9.55 14.8278 0.996 1680762 ChemDiv3_001636 COC(CN(C1CCCc2c1[nH]c3ccc(C)cc23)C(=O)C)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K09 compound treatment 0.1206 0.0145 0.85 0.1247 0.0127 0.82 1.1786 0.9998 1379664 ChemDiv3_001637 CCc1c(C)c(C#N)c2nc3ccccc3n2c1n4ccnc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K10 compound treatment 0.2425 0.136 7.98 0.1863 0.0743 4.77 9.0152 0.9699 3119992 ChemDiv3_001638 CN(C)c1ccc(/C=C/C=C\2/SC(=S)N(C)C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K11 compound treatment 0.1188 0.0127 0.74 0.1372 0.0253 1.62 1.6716 0.9374 3119993 ChemDiv3_001639 Cc1ccc(SCC/2=NN(C(=O)\C2=C\NCc3ccco3)c4nc5ccccc5s4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K12 compound treatment 0.1466 0.0405 2.37 0.1639 0.052 3.33 4.033 0.9859 3021376 ChemDiv3_001640 OC(=O)COc1ccc(/C=C\2/NC(=S)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K13 compound treatment 0.1176 0.0115 0.67 0.1268 0.0149 0.95 1.1499 0.9855 3021377 ChemDiv3_001641 COc1ccc(cc1)C(=O)C(=C2Nc3ccccc3N2)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K14 compound treatment 1.0788 0.973 56.88 1.2525 1.14 73.22 91.9928 0.9922 3119994 ChemDiv3_001642 Oc1ccc2c(=O)c(c3ccc(Cl)cc3Cl)c(oc2c1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K15 compound treatment 0.1595 0.0534 3.12 0.1268 0.0149 0.95 2.8824 0.8827 1190196 ChemDiv3_001643 COc1cc(OC)cc(c1)c2nc3ccccc3c(=O)n2OC(=O)c4ccccc4Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K16 compound treatment 0.1068 7.06E-4 0.04 0.1348 0.0228 1.47 1.0664 0.7267 3021378 ChemDiv3_001644 O=C(CCN1C(=O)c2ccccc2C1=O)C(=C3Nc4ccccc4N3)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K17 compound treatment 0.106 -9.38E-5 -0.01 0.1116 -3.5E-4 -0.02 -0.0198 -0.8546 1229182 ChemDiv3_001645 Cc1onc(c1C(=O)n2cnc3cc(C)c(C)cc23)c4ccccc4Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K18 compound treatment 0.0941 -0.012 -0.7 0.1109 -0.00105 -0.07 -0.5436 -0.7715 1396504 ChemDiv3_001646 CCOC(=O)c1c(NC=O)scc1c2cccs2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K19 compound treatment 0.1104 0.00431 0.25 0.103 -0.00895 -0.57 -0.2282 -0.3638 1614792 ChemDiv3_001647 COc1cc2ccccc2cc1C(=O)Nc3ccc4OCCOc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K20 compound treatment 0.2643 0.158 9.25 0.2217 0.11 7.05 11.5235 0.991 3021379 ChemDiv3_001648 CN1C(=O)/C(=C\NN2CCOCC2)/c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K21 compound treatment 0.1416 0.0355 2.08 0.1257 0.0138 0.88 2.0923 0.9274 3120138 ChemDiv3_001649 CCN(CC)c1ccc(/C=C\2/C(=O)NN(C2=O)c3ccc(C)cc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K22 compound treatment 0.1028 -0.00329 -0.19 0.1189 0.00695 0.45 0.1793 0.3689 1271860 ChemDiv3_001650 O=c1n(cnc2sc3CCCCc3c12)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K23 mock treatment 0.1058 -2.94E-4 -0.02 0.1148 0.00285 0.18 0.1172 0.6379 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 K24 mock treatment 0.108 0.00191 0.11 0.1176 0.00565 0.36 0.3353 0.8836 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L01 compound treatment 0.1079 0.00181 0.11 0.1249 0.013 0.83 0.6625 0.7906 3120139 ChemDiv3_001651 CCOc1ccccc1/C=N\n2cnnc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L02 compound treatment 0.1788 0.0727 4.25 0.1798 0.0678 4.36 6.0862 0.9999 3120140 ChemDiv3_001652 COC(=O)c1ccccc1NC=C2C(=O)NC(=S)NC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L03 compound treatment 0.114 0.00791 0.46 0.1245 0.0126 0.81 0.8966 0.9652 3021380 ChemDiv3_001653 Cc1ccc(cc1)N2CCN(CC2)/N=C\C=C\c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L04 compound treatment 0.0867 -0.0194 -1.13 0.0831 -0.0289 -1.85 -2.1115 -0.9723 3120141 ChemDiv3_001654 CCOc1ccc2n(C)/c(=N\C(=O)CCOc3ccccc3)/sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L05 compound treatment 1.4034 1.3 75.86 1.2227 1.11 71.3 104.0618 0.9995 1125649 ChemDiv3_001655 CNc1ccccc1C(=O)OCC(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L06 compound treatment 0.8174 0.711 41.59 0.4298 0.318 20.4 43.8396 0.9463 1333133 ChemDiv3_001656 Clc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L07 compound treatment 0.1104 0.00431 0.25 0.1248 0.0129 0.82 0.7614 0.8827 3021381 ChemDiv3_001657 CC(=O)N1N=C(N)SC21CCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L08 compound treatment 1.9876 1.88 110.02 2.253 2.14 137.45 174.9859 0.9939 3120142 ChemDiv3_001658 COc1cccc(/C=C/2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L09 compound treatment 0.1015 -0.00459 -0.27 0.1323 0.0204 1.31 0.7338 0.5502 1735087 ChemDiv3_001659 Cc1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L10 compound treatment 0.0903 -0.0158 -0.92 0.1149 0.00295 0.19 -0.5191 -0.5507 1873281 ChemDiv3_001660 CCOC(=O)CSC1=C(C#N)C(C(C(=O)OC)C(=O)N1)c2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L11 compound treatment 0.1011 -0.00499 -0.29 0.0886 -0.0233 -1.5 -1.2664 -0.8293 3021382 ChemDiv3_001661 C=CCn1c2nc(cn2c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L12 compound treatment 0.0943 -0.0118 -0.69 0.1033 -0.00865 -0.56 -0.8803 -0.9942 1591933 ChemDiv3_001662 Cc1[nH]c2ccccc2c1CN3CCC(Cc4ccccc4)CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L13 compound treatment 0.128 0.0219 1.28 0.1153 0.00335 0.22 1.0579 0.8144 1237818 ChemDiv3_001663 O=C(NCc1ccccc1)c2ccccc2NC(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L14 compound treatment 0.0845 -0.0216 -1.26 0.1171 0.00515 0.33 -0.6591 -0.5049 1564490 ChemDiv3_001664 COc1ccc(C)cc1S(=O)(=O)N2CCN(C)CC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L15 compound treatment 0.0931 -0.013 -0.76 0.1265 0.0146 0.93 0.1232 0.1023 1447061 ChemDiv3_001665 COc1ccc(OC)c(Nc2nc3nonc3nc2N4CCC(C)CC4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L16 compound treatment 0.1101 0.00401 0.23 0.1267 0.0147 0.95 0.8352 0.8562 1193553 ChemDiv3_001666 CC(C)c1cc(NS(=O)(=O)c2ccccc2)c(O)c(c1)C(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L17 compound treatment 0.0786 -0.0275 -1.61 0.0887 -0.0233 -1.49 -2.1922 -0.9993 1642809 ChemDiv3_001667 O=C(OCc1nc2ccccc2[nH]1)C3(CC4CC5CC(C4)C3)C5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L18 compound treatment 0.1016 -0.00449 -0.26 0.1102 -0.00175 -0.11 -0.2652 -0.9281 3021383 ChemDiv3_001668 CCOC(=O)c1s/c(=N\C(=O)c2ccc(OCC)cc2)/n(C)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L19 compound treatment 0.0951 -0.011 -0.64 0.1003 -0.0117 -0.75 -0.9834 -0.9972 3120143 ChemDiv3_001669 COc1ccccc1NC(=O)c2cc3ccccc3c(/C=N/c4ccc(NC(=O)C)cc4)c2O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L20 compound treatment 0.1337 0.0276 1.61 0.1097 -0.00225 -0.14 1.0393 0.6413 1201425 ChemDiv3_001670 COc1ccc(CC(=O)Nc2c3CSCc3nn2c4ccc(C)cc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L21 compound treatment 0.0965 -0.00959 -0.56 0.0997 -0.0123 -0.79 -0.9528 -0.9863 3120144 ChemDiv3_001671 O=C(CCCN1C(=O)/C(=C/c2cccs2)/SC1=S)N3c4ccccc4Sc5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L22 compound treatment 0.1087 0.00261 0.15 0.1163 0.00435 0.28 0.3052 0.9594 3021384 ChemDiv3_001672 Cc1cccc(NC(=S)NCCCN2CCOCC2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L23 mock treatment 0.103 -0.00309 -0.18 0.1271 0.0152 0.97 0.5598 0.5659 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 L24 mock treatment 0.1184 0.0123 0.72 0.1136 0.00165 0.11 0.5837 0.8025 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M01 compound treatment 0.116 0.00991 0.58 0.1132 0.00125 0.08 0.4664 0.7974 1915602 ChemDiv3_001673 CC(C)c1ccc(cc1)S(=O)(=O)CCc2ccc(C)[n+](C)c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M02 compound treatment 0.1677 0.0616 3.6 0.1658 0.0539 3.46 4.9917 0.9998 3120145 ChemDiv3_001674 CC(C)(C)C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M03 compound treatment 0.1036 -0.00249 -0.15 0.1199 0.00795 0.51 0.2578 0.4856 1626138 ChemDiv3_001675 CC(=C1C(=O)CC(C)(C)CC1=O)NCC2CCNCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M04 compound treatment 0.0761 -0.03 -1.75 0.0785 -0.0335 -2.15 -2.7586 -0.995 3021385 ChemDiv3_001676 CC1CCCCN1C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M05 compound treatment 1.4828 1.38 80.5 0.9633 0.851 54.65 95.57 0.9822 3120146 ChemDiv3_001677 CC(C)(C)c1cc(/C=C/2\SC(=S)NC2=O)cc(c1O)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M06 compound treatment 0.0933 -0.0128 -0.75 0.121 0.00905 0.58 -0.1182 -0.1248 1369956 ChemDiv3_001678 OC(=O)c1ccccc1C(=O)Nc2ccc3OCCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M07 compound treatment 0.0834 -0.0227 -1.33 0.0894 -0.0226 -1.45 -1.962 -0.9991 3021386 ChemDiv3_001679 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)Nc2cccc(c2)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M08 compound treatment 0.0978 -0.00829 -0.48 0.0915 -0.0204 -1.31 -1.2712 -0.9083 1367959 ChemDiv3_001680 CCOC(=O)c1c(C)sc2Sc3ccc(Cl)cc3Nc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M09 compound treatment 0.1115 0.00541 0.32 0.1316 0.0197 1.26 1.1155 0.8578 1584915 ChemDiv3_001681 CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M10 compound treatment 0.1648 0.0587 3.43 0.1255 0.0136 0.87 3.0425 0.8591 3120147 ChemDiv3_001682 CN1C(=O)/C(=C\c2ccc(o2)c3ccc(C)c(Cl)c3)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M11 compound treatment 0.0898 -0.0163 -0.95 0.1023 -0.00965 -0.62 -1.1118 -0.9783 1579702 ChemDiv3_001683 CCC(=O)N1C(C2=C(CC(CC2=O)c3ccccc3)Nc4ccccc14)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M12 compound treatment 0.0928 -0.0133 -0.78 0.0713 -0.0406 -2.61 -2.3949 -0.8796 1133651 ChemDiv3_001684 C(Cc1cccs1)Nc2ncnc3sc4CCCc4c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M13 compound treatment 0.0882 -0.0179 -1.05 0.1289 0.017 1.09 0.0295 0.0196 3120148 ChemDiv3_001685 O=C(COc1ccccc1)C(=C2Nc3ccccc3N2)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M14 compound treatment 1.2272 1.12 65.56 1.0619 0.95 60.98 89.4771 0.9993 3021387 ChemDiv3_001686 OC(=O)c1ccc(/N=C/2\SC(Cc3cccc(Cl)c3)C(=O)N2CC=C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M15 compound treatment 0.1405 0.0344 2.01 0.1064 -0.00555 -0.36 1.1707 0.573 1726607 ChemDiv3_001687 Cc1cccc(c1)c2nc3ccccc3c(=O)n2OC(=O)c4ccc(C)c(C)c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M16 compound treatment 0.1012 -0.00489 -0.29 0.1222 0.0103 0.66 0.2629 0.3664 3120149 ChemDiv3_001688 CC1CN(CC(C)O1)C(=O)c2sc3cc(C)ccc3c2Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M17 compound treatment 0.1245 0.0184 1.08 0.1209 0.00895 0.57 1.1673 0.9568 1427209 ChemDiv3_001689 CC(C)CCNC(=O)C1c2ccccc2Oc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M18 compound treatment 0.1058 -2.94E-4 -0.02 0.1157 0.00375 0.24 0.1581 0.655 1691429 ChemDiv3_001690 CCOC(=O)c1c(C)c(C)sc1NC(=O)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M19 compound treatment 0.1047 -0.00139 -0.08 0.1076 -0.00435 -0.28 -0.2551 -0.8769 1389933 ChemDiv3_001691 Cc1ccc2cc(C(=O)N)c(=N)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M20 compound treatment 0.1295 0.0234 1.37 0.1291 0.0171 1.1 1.7463 0.9942 3120150 ChemDiv3_001692 CCOC(=O)c1c(N/C=C\2/C(=O)N(C)c3ccccc23)sc4CCCc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M21 compound treatment 1.2712 1.17 68.13 0.2704 0.158 10.17 55.3679 0.8038 3021478 ChemDiv3_001693 CC/1=NN(C(=O)\C1=C\c2ccc(o2)c3cccc(Cl)c3C)c4cccc(c4)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M22 compound treatment 0.0978 -0.00829 -0.48 0.0925 -0.0194 -1.25 -1.2258 -0.9152 3120151 ChemDiv3_001694 Cc1cccc(OCCOc2ccc(Br)cc2/C=C/3\SC(=S)NC3=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M23 mock treatment 0.1094 0.00331 0.19 0.1224 0.0104 0.67 0.6111 0.8753 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 M24 mock treatment 0.1211 0.015 0.88 0.1166 0.00465 0.3 0.8316 0.8972 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N01 compound treatment 0.1131 0.00701 0.41 0.1243 0.0124 0.79 0.8503 0.9528 3021479 ChemDiv3_001695 C(=N/n1cnnc1)\c2cccc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N02 compound treatment 0.7036 0.598 34.94 0.4827 0.371 23.8 41.5354 0.9825 3118032 ChemDiv3_001696 COc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4ccccc4C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N03 compound treatment 0.1149 0.00881 0.51 0.1139 0.00195 0.13 0.4526 0.8541 3021480 ChemDiv3_001697 Clc1ccccc1CN2CCN(CC2)/N=C/C=C\c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N04 compound treatment 0.0862 -0.0199 -1.16 0.0945 -0.0175 -1.12 -1.6147 -0.9998 3117871 ChemDiv3_001698 Cn1/c(=N\C(=O)CCOc2ccccc2)/sc3cc(Br)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N05 compound treatment 0.2817 0.176 10.27 0.2209 0.109 6.99 12.2066 0.9825 1590935 ChemDiv3_001699 CCC(=O)c1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N06 compound treatment 0.103 -0.00309 -0.18 0.1007 -0.0113 -0.72 -0.6386 -0.8577 1201811 ChemDiv3_001700 Cc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N07 compound treatment 0.0908 -0.0153 -0.89 0.1165 0.00455 0.29 -0.4258 -0.4526 1923213 ChemDiv3_001701 OCCN1CCN(CC#CCn2c3ccccc3c4ccccc24)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N08 compound treatment 0.1022 -0.00389 -0.23 0.109 -0.00295 -0.19 -0.2949 -0.9958 1578316 ChemDiv3_001702 O=C(CC(C1CCCCC1=O)c2ccco2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N09 compound treatment 0.0963 -0.00979 -0.57 0.0965 -0.0155 -0.99 -1.1063 -0.9659 1582025 ChemDiv3_001703 CCN(CC)CCCn1c(cn2c1nc3ccccc32)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N10 compound treatment 0.0984 -0.00769 -0.45 0.1148 0.00285 0.18 -0.1888 -0.3886 1873341 ChemDiv3_001704 COC(=O)C1C(C(=C(NC1=O)SCC=C)C#N)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N11 compound treatment 0.106 -9.38E-5 -0.01 0.1088 -0.00315 -0.2 -0.1469 -0.726 1619409 ChemDiv3_001705 OCCn1c(=N)n(CC=C)c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N12 compound treatment 0.0948 -0.0113 -0.66 0.1062 -0.00575 -0.37 -0.728 -0.9622 1130658 ChemDiv3_001706 O=c1c2ccccc2nc3c4ccccc4c(nn13)N5CCOCC5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N13 compound treatment 0.0951 -0.011 -0.64 0.1142 0.00225 0.14 -0.3524 -0.5349 1508826 ChemDiv3_001707 CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N14 compound treatment 0.0866 -0.0195 -1.14 0.1034 -0.00855 -0.55 -1.1941 -0.9439 1777814 ChemDiv3_001708 C/C(=C(\C#N)/c1nc2ccccc2[nH]1)/O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N15 compound treatment 2.2891 2.18 127.65 2.4968 2.38 153.1 198.5193 0.9959 1709331 ChemDiv3_001709 Cn1c(Sc2nnc(N)s2)nc3n(C)c(=O)n(C)c(=O)c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N16 compound treatment 0.0821 -0.024 -1.4 0.1238 0.0118 0.76 -0.4542 -0.2846 3117873 ChemDiv3_001710 COc1ccc(Nc2nc3c(C)cccn3c(=O)c2/C=N/Cc4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N17 compound treatment 0.9178 0.812 47.47 0.6264 0.514 33.03 56.9152 0.9843 3117874 ChemDiv3_001711 COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N18 compound treatment 0.1273 0.0212 1.24 0.1294 0.0175 1.12 1.669 0.9987 3021481 ChemDiv3_001712 CCOc1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc45)/sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N19 compound treatment 0.6046 0.499 29.15 0.5509 0.439 28.18 40.5377 0.9999 3117875 ChemDiv3_001713 CCCN1C/C(=C\c2ccc(OC)cc2)/C(=O)\C(=C/c3ccc(OC)cc3)\C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N20 compound treatment 0.0771 -0.029 -1.7 0.1527 0.0408 2.62 0.6509 0.2088 1525047 ChemDiv3_001714 Cc1ccc(c(C)c1)n2nc3CSCc3c2NC(=O)COc4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N21 compound treatment 0.1208 0.0147 0.86 0.119 0.00705 0.45 0.9281 0.9551 3021482 ChemDiv3_001715 Cc1cccc(NC2=NC(=O)/C(=C/c3ccc(F)cc3)/S2)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N22 compound treatment 0.1259 0.0198 1.16 0.1249 0.013 0.83 1.4068 0.9868 1667814 ChemDiv3_001716 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)N4CCc5ccccc5C4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N23 mock treatment 0.0965 -0.00959 -0.56 0.1158 0.00385 0.25 -0.2219 -0.362 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 N24 mock treatment 0.1043 -0.00179 -0.1 0.1084 -0.00355 -0.23 -0.2353 -0.938 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O01 compound treatment 0.1889 0.0828 4.84 0.1831 0.0712 4.57 6.6536 0.9996 3021483 ChemDiv3_001717 OC(=O)C/1=NN(C(=O)\C1=C\c2cccs2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O02 compound treatment 0.0904 -0.0157 -0.92 0.1004 -0.0116 -0.74 -1.1732 -0.9944 3117876 ChemDiv3_001718 CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc3ccc(cc3)C(C)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O03 compound treatment 0.0956 -0.0105 -0.61 0.102 -0.00995 -0.64 -0.8856 -0.9998 3021484 ChemDiv3_001719 CC1(C)CC(=O)C=C(C1)NCCCn2ccnc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O04 compound treatment 0.0935 -0.0126 -0.74 0.0964 -0.0156 -1.0 -1.2266 -0.9888 3117877 ChemDiv3_001720 CC(C)NC(=O)c1cc2NC(CC(n2n1)C(F)(F)F)c3cccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O05 compound treatment 0.1035 -0.00259 -0.15 0.1208 0.00885 0.57 0.2945 0.5008 3021485 ChemDiv3_001721 CCOc1cc(/C=c\2/sc3nc4ccccc4n3c2=O)ccc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O06 compound treatment 0.0872 -0.0189 -1.1 0.1003 -0.0117 -0.75 -1.3101 -0.9819 3117878 ChemDiv3_001722 CC(C)(C)C(O)(CC#CCN1CCCC1)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O07 compound treatment 0.0948 -0.0113 -0.66 0.0936 -0.0184 -1.18 -1.2999 -0.9626 1383847 ChemDiv3_001723 CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O08 compound treatment 0.1105 0.00441 0.26 0.1085 -0.00345 -0.22 0.0256 0.0753 1624938 ChemDiv3_001724 O=C1CCCN1CCNC(=S)Nc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O09 compound treatment 0.3074 0.201 11.77 0.2415 0.13 8.32 14.2044 0.9855 1249695 ChemDiv3_001725 CCC1(CC)Cc2ccccc2-c3[nH]c(=S)n(Cc4ccccc4)c(=O)c31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O10 compound treatment 1.9662 1.86 108.77 2.0948 1.98 127.29 166.9199 0.9969 3117879 ChemDiv3_001726 CN1C(=O)/C(=C\c2ccncc2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O11 compound treatment 0.1207 0.0146 0.85 0.1041 -0.00785 -0.5 0.2476 0.2497 1610336 ChemDiv3_001727 CC(=O)Nc1ncc2C(=O)CC(Cc2n1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O12 compound treatment 0.0942 -0.0119 -0.7 0.1159 0.00395 0.25 -0.3125 -0.4221 1305118 ChemDiv3_001728 CCOc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O13 compound treatment 0.132 0.0259 1.51 0.0968 -0.0152 -0.97 0.3835 0.213 3117880 ChemDiv3_001729 CC(N1C(=O)c2ccccc2C1=O)C(=O)C(=C3Nc4ccccc4N3)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O14 compound treatment 0.0834 -0.0227 -1.33 0.0988 -0.0132 -0.84 -1.5353 -0.9762 3021518 ChemDiv3_001730 Cc1ccc(cc1)n/2c(cs\c2=N\C(=O)c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O15 compound treatment 0.101 -0.00509 -0.3 0.101 -0.011 -0.7 -0.7077 -0.9269 1281278 ChemDiv3_001731 Clc1c(cnn(c2ccccc2)c1=O)N3CCN(CC3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O16 compound treatment 0.3057 0.2 11.67 0.3301 0.218 14.0 18.1559 0.9959 3021519 ChemDiv3_001732 COc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O17 compound treatment 0.098 -0.00809 -0.47 0.1118 -1.5E-4 -0.01 -0.3415 -0.7213 1330175 ChemDiv3_001733 CCC(C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O18 compound treatment 0.0832 -0.0229 -1.34 0.124 0.0121 0.77 -0.3996 -0.2585 1220991 ChemDiv3_001734 CCOC(=O)c1c(CC(C)C)csc1NC(=O)c2ccccc2OC(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O19 compound treatment 0.0838 -0.0223 -1.3 0.0947 -0.0173 -1.11 -1.7048 -0.9967 3117881 ChemDiv3_001735 N/C(=N\O)/CCCN1CCCCC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O20 compound treatment 0.1072 0.00111 0.06 0.1015 -0.0104 -0.67 -0.4286 -0.636 3117882 ChemDiv3_001736 CCOC(=O)c1c(C)c(C)sc1N/C=C\2/C(=O)N(C)c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O21 compound treatment 0.3683 0.262 15.33 0.2276 0.116 7.42 16.0915 0.9446 1915686 ChemDiv3_001737 O=C(CSc1nnnn1c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O22 compound treatment 0.1004 -0.00569 -0.33 0.1007 -0.0113 -0.72 -0.7461 -0.9382 3021520 ChemDiv3_001738 Cc1nnc(C)n1/N=C\c2cccc(OCc3ccccc3)c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O23 mock treatment 0.0906 -0.0155 -0.91 0.1116 -3.5E-4 -0.02 -0.6565 -0.7244 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 O24 mock treatment 0.1155 0.00941 0.55 0.107 -0.00495 -0.32 0.1642 0.2586 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P01 compound treatment 0.1082 0.00211 0.12 0.1119 -5.0E-5 0.0 0.0848 0.6884 3021521 ChemDiv3_001739 C(=N/n1cnnc1)\c2cccs2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P02 compound treatment 0.1025 -0.00359 -0.21 0.1191 0.00715 0.46 0.176 0.3486 1680808 ChemDiv3_001740 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(C)cc3C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P03 compound treatment 0.2185 0.112 6.57 0.1419 0.03 1.92 6.0074 0.8772 3021522 ChemDiv3_001741 Cc1nnc(C)n1/N=C/c2cc(Br)cc(Br)c2O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P04 compound treatment 0.1266 0.0205 1.2 0.1126 6.5E-4 0.04 0.8774 0.7313 3117883 ChemDiv3_001742 O=C(CN1C(=O)/C(=C/c2ccccc2)/SC1=S)NC3CCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P05 compound treatment 0.0991 -0.00699 -0.41 0.127 0.015 0.97 0.394 0.3755 1137126 ChemDiv3_001743 Cc1cc(C)c(C)c(C(=O)COC(=O)c2cc(O)nc3ccccc23)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P06 compound treatment 0.0908 -0.0153 -0.89 0.1041 -0.00785 -0.5 -0.9887 -0.9632 1455967 ChemDiv3_001744 CCCc1cc(=O)oc2cc(OCC(=O)OCc3ccccc3)ccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P07 compound treatment 0.0934 -0.0127 -0.74 0.0874 -0.0245 -1.58 -1.6393 -0.941 1311949 ChemDiv3_001745 OC(CN1CCCCC1)CN2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P08 compound treatment 0.186 0.0799 4.67 0.184 0.0721 4.63 6.5746 1.0 3021523 ChemDiv3_001746 CN1/C(=C\C=C/2\C(=O)Oc3ccccc3C2=O)/C(C)(C)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P09 compound treatment 0.0727 -0.0334 -1.95 0.0769 -0.035 -2.25 -2.9718 -0.9975 3117884 ChemDiv3_001747 Clc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCCNC5CCCCC5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P10 compound treatment 0.1058 -2.94E-4 -0.02 0.1285 0.0165 1.06 0.7391 0.6956 3021524 ChemDiv3_001748 Cc1cccn2c(=O)c(/C=N/O)c(nc12)N3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P11 compound treatment 0.079 -0.0271 -1.58 0.0866 -0.0254 -1.63 -2.271 -0.9999 1157071 ChemDiv3_001749 OCCn1c(=N)n(Cc2ccc(Cl)cc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P12 compound treatment 0.1146 0.00851 0.5 0.0994 -0.0126 -0.81 -0.218 -0.2302 3117885 ChemDiv3_001750 Cc1ccc(cc1)c2cnc(o2)c3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P13 compound treatment 0.3608 0.255 14.89 0.4441 0.332 21.32 25.609 0.9846 3021525 ChemDiv3_001751 C=CCn1cc(C=C2C(=O)OC3(CCCC3)OC2=O)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P14 compound treatment 0.0779 -0.0282 -1.65 0.0912 -0.0208 -1.33 -2.1077 -0.9944 3117886 ChemDiv3_001752 O/C(=C(/C#N)\c1nc2ccccc2[nH]1)/C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P15 compound treatment 0.0947 -0.0114 -0.67 0.1003 -0.0117 -0.75 -0.9999 -0.9983 1689476 ChemDiv3_001753 Cn1c(CCN)nc2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P16 compound treatment 0.1043 -0.00179 -0.1 0.1116 -3.5E-4 -0.02 -0.0901 -0.8395 3118033 ChemDiv3_001754 CCN(CC)c1nc2c(C)cccn2c(=O)c1C=C3C(=O)NC(=O)NC3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P17 compound treatment 0.0753 -0.0308 -1.8 0.0961 -0.0159 -1.02 -1.9928 -0.9635 1463531 ChemDiv3_001755 CCc1ccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)OC)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P18 compound treatment 0.0856 -0.0205 -1.2 0.0808 -0.0312 -2.0 -2.2614 -0.97 1302503 ChemDiv3_001756 Cc1nc2c(ccc3nc(NC(=O)c4cccc(Oc5ccccc5)c4)sc32)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P19 compound treatment 0.0809 -0.0252 -1.47 0.0896 -0.0223 -1.43 -2.0563 -0.9999 3118034 ChemDiv3_001757 CCC(=O)N1N=C(CC1c2ccc(cc2)N(C)C)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P20 compound treatment 0.479 0.373 21.81 0.2223 0.11 7.08 20.4282 0.891 1354491 ChemDiv3_001758 O=C(Nc1c2CSCc2nn1c3ccc(Oc4ccccc4)cc3)c5ccco5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P21 compound treatment 0.4404 0.334 19.55 0.4542 0.342 21.97 29.3588 0.9983 3118035 ChemDiv3_001759 Cc1cccc(NC2=NC(=O)/C(=C\3/C(=O)N(CC(=O)O)c4ccccc34)/S2)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P22 compound treatment 0.0826 -0.0235 -1.37 0.1015 -0.0104 -0.67 -1.4458 -0.9457 3021526 ChemDiv3_001760 CCC(C)(C)n1c(=O)[nH]c2CCCc2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P23 mock treatment 0.1112 0.00511 0.3 0.1064 -0.00555 -0.36 -0.0408 -0.0878 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2005 P24 mock treatment 0.0941 -0.012 -0.7 0.1041 -0.00785 -0.5 -0.8523 -0.9869 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A01 compound treatment 0.1324 0.00979 0.57 0.0992 -0.00656 -0.42 0.1068 0.1504 1658490 ChemDiv3_001761 Cc1cc(=O)[nH]c(Nc2ccccc2)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A02 compound treatment 0.1658 0.0432 2.53 0.1309 0.0251 1.61 2.9268 0.9766 1465213 ChemDiv3_001762 CCOc1ccc2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A03 compound treatment 0.1321 0.00949 0.55 0.0956 -0.0102 -0.65 -0.069 -0.0805 3118036 ChemDiv3_001763 COc1cccc2s/c(=N/C(=O)Cc3cccc4ccccc34)/n(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A04 compound treatment 0.9054 0.783 45.77 0.8101 0.704 45.22 64.3391 1.0 3118037 ChemDiv3_001764 NC1=NC(=O)CC(S1)C(=O)Nc2ccc(Br)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A05 compound treatment 0.1898 0.0672 3.93 0.122 0.0162 1.04 3.5152 0.8648 1135271 ChemDiv3_001765 Oc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc4nc5ccccc5s4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A06 compound treatment 0.1221 -5.13E-4 -0.03 0.0867 -0.0191 -1.22 -0.8865 -0.7242 1132838 ChemDiv3_001766 O=C(CSC#N)n1c2ccccc2c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A07 compound treatment 0.1185 -0.00411 -0.24 0.0879 -0.0179 -1.15 -0.9808 -0.8372 3118038 ChemDiv3_001767 O=S(=O)(/N=C(/NC(=S)OC1CCCCC1)\c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A08 compound treatment 0.1142 -0.00841 -0.49 0.0895 -0.0163 -1.04 -1.086 -0.9411 3021527 ChemDiv3_001768 CC(C)COc1ccc(cc1)C(=S)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A09 compound treatment 0.1408 0.0182 1.06 0.1011 -0.00466 -0.3 0.5404 0.4892 3021563 ChemDiv3_001769 COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A10 compound treatment 0.1411 0.0185 1.08 0.112 0.00624 0.4 1.0476 0.9087 3021564 ChemDiv3_001770 Cc1cc(C(=O)O)c(=O)[nH]c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A11 compound treatment 0.0817 -0.0409 -2.39 0.0758 -0.03 -1.92 -3.0517 -0.9941 1689022 ChemDiv3_001771 Cc1ccc2n(CC(O)CNCc3ccco3)c(c(c4ccccc4)c2c1)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A12 compound treatment 0.2981 0.175 10.26 0.2164 0.111 7.1 12.2783 0.9838 3118039 ChemDiv3_001772 NNC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A13 compound treatment 0.1256 0.00299 0.17 0.101 -0.00476 -0.31 -0.0926 -0.2631 1296978 ChemDiv3_001773 C=CCNC(=O)c1cc2ccccc2o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A14 compound treatment 0.2514 0.129 7.53 0.2405 0.135 8.65 11.4413 0.9976 3021565 ChemDiv3_001774 CCOC(=O)/C(=C/1\Nc2ccccc2C1=O)/C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A15 compound treatment 0.1177 -0.00491 -0.29 0.1089 0.00314 0.2 -0.0607 -0.1729 1549910 ChemDiv3_001775 CC(=O)Nc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A16 compound treatment 0.1249 0.00229 0.13 0.1162 0.0104 0.67 0.5684 0.8318 3021566 ChemDiv3_001776 Clc1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A17 compound treatment 0.1271 0.00449 0.26 0.1081 0.00234 0.15 0.2917 0.9649 3118040 ChemDiv3_001777 NC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A18 compound treatment 0.1723 0.0497 2.91 0.1656 0.0598 3.84 4.7707 0.9905 3021567 ChemDiv3_001778 O=C1C=C(N2CCOCC2)C(=O)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A19 compound treatment 0.1136 -0.00901 -0.53 0.1122 0.00644 0.41 -0.0804 -0.12 1179633 ChemDiv3_001779 COc1cc(CN2CCN(CC2)C(=O)COc3ccccc3)cc(OC)c1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A20 compound treatment 0.1323 0.00969 0.57 0.1136 0.00784 0.5 0.7564 0.9983 3118041 ChemDiv3_001780 CC(C)(C)c1n[nH]c2OC(=C(C#N)C(c12)c3ccc(OC(=O)c4ccccc4Cl)cc3)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A21 compound treatment 0.1988 0.0762 4.46 0.181 0.0752 4.83 6.5655 0.9992 3021568 ChemDiv3_001781 Cc1ccc(cc1)C2C3=C(NC4=C2C(=O)CC(C)(C)C4)c5ccccc5C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A22 compound treatment 0.1488 0.0262 1.53 0.1213 0.0155 1.0 1.7881 0.9784 3118042 ChemDiv3_001782 COc1cccc(c1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A23 mock treatment 0.1292 0.00659 0.39 0.1083 0.00254 0.16 0.3876 0.9267 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 A24 mock treatment 0.1099 -0.0127 -0.74 0.1197 0.0139 0.89 0.1071 0.092 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B01 compound treatment 0.1379 0.0153 0.89 0.1097 0.00394 0.25 0.8109 0.8729 1408187 ChemDiv3_001783 Cc1ccc(NC(=O)CSc2nnc(s2)N3C(=O)c4ccccc4C3=O)c(C)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B02 compound treatment 0.0895 -0.0331 -1.94 0.086 -0.0198 -1.27 -2.2662 -0.979 1465544 ChemDiv3_001784 S=C(Nc1ccccc1)N2CCC(=N2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B03 compound treatment 0.1399 0.0173 1.01 0.1091 0.00334 0.21 0.8663 0.8384 3118043 ChemDiv3_001785 Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\Nc3cccc(O)c3)/C2=O)c(C)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B04 compound treatment 0.1003 -0.0223 -1.3 0.0871 -0.0187 -1.2 -1.7697 -0.9991 1229641 ChemDiv3_001786 CCOC(=O)C(Cc1ccccc1)C(=O)Nc2nc3ccccc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B05 compound treatment 0.1109 -0.0117 -0.68 0.0853 -0.0205 -1.31 -1.4131 -0.9539 3021569 ChemDiv3_001787 CCN1C(=O)C(=Cc2ccc(o2)c3ccccc3F)C(=O)N(CC)C1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B06 compound treatment 0.1114 -0.0112 -0.66 0.087 -0.0188 -1.2 -1.3153 -0.9591 1193124 ChemDiv3_001788 Cc1oc2ccc(O)cc2c1C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B07 compound treatment 2.0996 1.98 115.61 1.9831 1.88 120.52 166.9633 0.9998 3021570 ChemDiv3_001789 CC(C)(C)N(CCO)C(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B08 compound treatment 0.1449 0.0223 1.3 0.1056 -1.61E-4 -0.01 0.9142 0.7015 1231195 ChemDiv3_001790 COC(=O)COc1cccc2c1ccc3c4CCCCc4c(=O)oc32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B09 compound treatment 0.1138 -0.00881 -0.52 0.0936 -0.0122 -0.78 -0.9164 -0.9797 3118044 ChemDiv3_001791 CCCCn1c-2c(CCc3nonc32)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B10 compound treatment 0.1174 -0.00521 -0.3 0.1032 -0.00256 -0.16 -0.3318 -0.958 1442608 ChemDiv3_001792 COc1ccc(cc1OC)C2CC(=O)c3cnc(N)nc3C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B11 compound treatment 0.1205 -0.00211 -0.12 0.0969 -0.00886 -0.57 -0.4896 -0.8411 1122476 ChemDiv3_001793 Clc1ccc(cc1)c2nc(N3CCCCC3)c4ccccc4n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B12 compound treatment 0.1374 0.0148 0.86 0.1059 1.39E-4 0.01 0.6177 0.7144 3118045 ChemDiv3_001794 CN1C(=O)/C(=C/2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)/c4cc(Br)ccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B13 compound treatment 1.2349 1.11 65.04 1.3597 1.25 80.5 102.9113 0.9944 1382733 ChemDiv3_001795 Oc1ccc(I)nc1CCc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B14 compound treatment 0.1549 0.0323 1.89 0.1148 0.00904 0.58 1.7453 0.8836 1453546 ChemDiv3_001796 CN(C)c1ccc(cc1)N2C(=O)C3CC(=C(C)CC3C2=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B15 compound treatment 0.1155 -0.00711 -0.42 0.1043 -0.00146 -0.09 -0.3604 -0.8454 1593282 ChemDiv3_001797 COc1ccc2N(C(=O)Nc3ccc(Cl)cc3)C(C)(C)CC(C)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B16 compound treatment 0.1413 0.0187 1.09 0.1134 0.00764 0.49 1.1194 0.9346 3021571 ChemDiv3_001798 CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B17 compound treatment 0.1322 0.00959 0.56 0.117 0.0112 0.72 0.9066 0.9922 1026532 ChemDiv3_001799 Cc1ccc(cc1)C(=O)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B18 compound treatment 1.7188 1.6 93.34 1.6122 1.51 96.71 134.3816 0.9998 3021572 ChemDiv3_001800 O=C1C=CC2(CC3(CCCCC3)N=C2SCc4ccccc4)C=C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B19 compound treatment 1.2884 1.17 68.17 1.0158 0.91 58.42 89.5129 0.997 1698847 ChemDiv3_001801 O=c1n(Cc2ccccc2)c(=S)[nH]c3sc4CCCCCc4c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B20 compound treatment 0.0961 -0.0265 -1.55 0.1028 -0.00296 -0.19 -1.2307 -0.7879 1202827 ChemDiv3_001802 Cc1nc2ccccc2c(=O)n1NCc3ccccc3Br 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B21 compound treatment 0.1152 -0.00741 -0.43 0.1181 0.0123 0.79 0.2536 0.2808 1391827 ChemDiv3_001803 CNC(=O)c1c(c2ccccc2)c3cc(OC)ccc3n1CCN(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B22 compound treatment 0.1143 -0.00831 -0.49 0.1021 -0.00366 -0.24 -0.5099 -0.9444 3118046 ChemDiv3_001804 CCOC(=O)c1c(C)oc2ccc(OCC)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B23 mock treatment 0.1239 0.00129 0.08 0.1119 0.00614 0.39 0.3319 0.8272 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 B24 mock treatment 0.1283 0.00569 0.33 0.1134 0.00764 0.49 0.5819 0.9821 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C01 compound treatment 2.2413 2.12 123.89 1.2509 1.15 73.51 139.5857 0.9689 3118047 ChemDiv3_001805 COc1ccc(cc1OC)C(CC(=O)c2ccco2)Sc3cccc4cccnc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C02 compound treatment 0.1276 0.00499 0.29 0.0908 -0.015 -0.96 -0.4729 -0.4712 1315783 ChemDiv3_001806 Cn1ccnc1SCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C03 compound treatment 0.1077 -0.0149 -0.87 0.0941 -0.0117 -0.75 -1.146 -0.9971 3118179 ChemDiv3_001807 COc1cccc2s/c(=N/C(=O)COc3ccc(Cl)cc3Cl)/n(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C04 compound treatment 0.1433 0.0207 1.21 0.1206 0.0148 0.95 1.529 0.993 3021573 ChemDiv3_001808 CCOC(=O)CCSc1nc(C)c2ccccc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C05 compound treatment 0.1291 0.00649 0.38 0.1043 -0.00146 -0.09 0.2019 0.5167 1356071 ChemDiv3_001809 CP(=O)(O)c1nccn1c2ccc(Cl)nn2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C06 compound treatment 0.1245 0.00189 0.11 0.0966 -0.00916 -0.59 -0.3378 -0.5646 3118180 ChemDiv3_001810 COCc1cc(=O)nc(Sc2c(O)nc3cc(Cl)ccc3c2c4ccccc4)[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C07 compound treatment 0.1293 0.00669 0.39 0.0965 -0.00926 -0.59 -0.1439 -0.2022 3021574 ChemDiv3_001811 Cc1n(C)c2ccccc2[n+]1CC(=O)c3ccc(F)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C08 compound treatment 0.1081 -0.0145 -0.85 0.104 -0.00176 -0.11 -0.68 -0.7943 1515483 ChemDiv3_001812 S=C(N1CCCCC1)c2cccc(OCc3ccccc3)c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C09 compound treatment 1.8571 1.73 101.43 1.8546 1.75 112.27 151.1033 0.9987 1633788 ChemDiv3_001813 COc1ccc(cc1OC)C2CC(=O)n3nc(nc3S2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C10 compound treatment 0.168 0.0454 2.65 0.152 0.0462 2.97 3.9756 0.9984 3118181 ChemDiv3_001814 C/C(=C\C=C\c1ccccc1)/C(=O)c2c(C)cc(C)[nH]c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C11 compound treatment 0.1286 0.00599 0.35 0.0993 -0.00646 -0.41 -0.0457 -0.0843 1558595 ChemDiv3_001815 Cc1ccc2n(CC(O)Cn3c(C)cc(C)nc3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C12 compound treatment 0.1131 -0.00951 -0.56 0.0966 -0.00916 -0.59 -0.8092 -0.9996 3021616 ChemDiv3_001816 COC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(OC)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C13 compound treatment 0.1249 0.00229 0.13 0.1109 0.00514 0.33 0.3278 0.921 1164199 ChemDiv3_001817 COc1ccc(CNc2ncn[nH]2)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C14 compound treatment 0.1236 9.87E-4 0.06 0.1076 0.00184 0.12 0.1243 0.9459 1183780 ChemDiv3_001818 Cc1ccc(cc1C)C(=O)c2cc(F)c(cc2Cl)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C15 compound treatment 0.097 -0.0256 -1.5 0.0905 -0.0153 -0.98 -1.7518 -0.9788 1590710 ChemDiv3_001819 Clc1ccccc1C(=O)NCCc2c[nH]c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C16 compound treatment 0.2046 0.082 4.79 0.1834 0.0776 4.98 6.9143 0.9998 3118182 ChemDiv3_001820 COc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C17 compound treatment 0.1425 0.0199 1.16 0.1109 0.00514 0.33 1.0556 0.8732 3021617 ChemDiv3_001821 OC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccccc3Br 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C18 compound treatment 0.1104 -0.0122 -0.71 0.0981 -0.00766 -0.49 -0.8528 -0.9834 3118183 ChemDiv3_001822 Ic1ccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C19 compound treatment 0.1012 -0.0214 -1.25 0.0947 -0.0111 -0.71 -1.3875 -0.9639 1705372 ChemDiv3_001823 CCn1c2ccccc2c3cc(CN4CCN(Cc5cccc(C)c5)CC4)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C20 compound treatment 0.1274 0.00479 0.28 0.0955 -0.0103 -0.66 -0.2678 -0.3742 1427498 ChemDiv3_001824 Clc1ccc(CN2CCNCC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C21 compound treatment 0.1084 -0.0142 -0.83 0.0792 -0.0266 -1.71 -1.7934 -0.9454 1410682 ChemDiv3_001825 CC1CC(Nc2ccccc2)c3ccccc3N1S(=O)(=O)c4ccc(Br)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C22 compound treatment 0.167 0.0444 2.6 0.1015 -0.00426 -0.27 1.6419 0.6291 3021618 ChemDiv3_001826 COc1cccc(/C=C/2\C(=O)NC(=O)N(C)C2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C23 mock treatment 0.1244 0.00179 0.1 0.1041 -0.00166 -0.11 -0.0015 -0.0102 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 C24 mock treatment 0.1227 8.71E-5 0.01 0.1096 0.00384 0.25 0.1779 0.7216 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D01 compound treatment 0.1325 0.00989 0.58 0.1018 -0.00396 -0.25 0.229 0.3626 3021619 ChemDiv3_001827 CCOC(=O)c1nc2ccccc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D02 compound treatment 0.13 0.00739 0.43 0.109 0.00324 0.21 0.4525 0.9438 1548078 ChemDiv3_001828 O=C(c1c(oc2C(=O)c3ccccc3C(=O)c12)c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D03 compound treatment 0.2042 0.0816 4.77 0.1473 0.0415 2.67 5.2591 0.9622 3118184 ChemDiv3_001829 Oc1ccc(/C=C/2\C(=O)NC(=O)N(CC=C)C2=O)cc1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D04 compound treatment 0.1165 -0.00611 -0.36 0.1091 0.00334 0.21 -0.1012 -0.2428 1159195 ChemDiv3_001830 O=C(CCC1CCCCC1)Nc2nc3ccccc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D05 compound treatment 0.1284 0.00579 0.34 0.1032 -0.00256 -0.16 0.123 0.327 3021621 ChemDiv3_001831 Clc1ccc(cc1)c2ccc(=S)n(n2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D06 compound treatment 0.1198 -0.00281 -0.16 0.0974 -0.00836 -0.54 -0.4959 -0.8833 1463047 ChemDiv3_001832 Cc1ccc(OC(=O)c2cc(ccc2C)S(=O)(=O)N3CCCC3)cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D07 compound treatment 0.1285 0.00589 0.34 0.1079 0.00214 0.14 0.3405 0.9187 3021622 ChemDiv3_001833 CCOC(=O)C1C(NC(=S)NC1(O)C(F)(F)F)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D08 compound treatment 0.1137 -0.00891 -0.52 0.0984 -0.00736 -0.47 -0.7027 -0.9988 1242363 ChemDiv3_001834 CCOC(=O)C(C)Oc1cc2oc(=O)c3CCCCc3c2cc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D09 compound treatment 0.1548 0.0322 1.88 0.1005 -0.00526 -0.34 1.0921 0.5711 3021623 ChemDiv3_001835 CCOC(=O)c1c(C)n(OCc2ccccc2)c3ccc4nonc4c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D10 compound treatment 0.0988 -0.0238 -1.39 0.0975 -0.00826 -0.53 -1.3596 -0.9125 1388539 ChemDiv3_001836 COc1ccc(cc1)C2CC(=O)C3=C(C2)Nc4ccccc4N(C3c5ccccc5)C(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D11 compound treatment 0.1316 0.00899 0.53 0.1094 0.00364 0.23 0.5368 0.9334 3021624 ChemDiv3_001837 CCOc1nc(nc2ccccc12)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D12 compound treatment 0.3592 0.237 13.83 0.1585 0.0527 3.39 12.1765 0.8549 3118185 ChemDiv3_001838 Cc1cccn2c(=O)c(/C=C/3\SC(=S)NC3=O)c(NCC=C)nc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D13 compound treatment 0.1851 0.0625 3.65 0.1085 0.00274 0.18 2.7081 0.7403 3021625 ChemDiv3_001839 CC1(C)CC(=O)/C(=C/c2ccco2)/CO1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D14 compound treatment 0.1161 -0.00651 -0.38 0.1017 -0.00406 -0.26 -0.4537 -0.9829 1476666 ChemDiv3_001840 Brc1ccccc1C(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D15 compound treatment 0.1212 -0.00141 -0.08 0.0907 -0.0151 -0.97 -0.7421 -0.7647 3118186 ChemDiv3_001841 CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(SC4=NCCS4)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D16 compound treatment 0.1028 -0.0198 -1.16 0.0913 -0.0145 -0.93 -1.4757 -0.994 3021626 ChemDiv3_001842 O=C1OC(OC(=O)C1=Cc2cccc(OCc3ccccc3)c2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D17 compound treatment 0.1406 0.018 1.05 0.1165 0.0107 0.69 1.2312 0.979 1107247 ChemDiv3_001843 CC1CCCC(C)N1C(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D18 compound treatment 0.1035 -0.0191 -1.12 0.098 -0.00776 -0.5 -1.1426 -0.9337 3021627 ChemDiv3_001844 COc1cc2CC(C)(C)N=C(Nc3nc(cs3)c4ccccc4)c2cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D19 compound treatment 0.1123 -0.0103 -0.6 0.096 -0.00976 -0.63 -0.8695 -0.9998 3118187 ChemDiv3_001845 CCCCc1nc2ccccc2c(=O)n1c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D20 compound treatment 0.117 -0.00561 -0.33 0.099 -0.00676 -0.43 -0.539 -0.9905 1507247 ChemDiv3_001846 Clc1c(sc2ccccc12)C(=O)NCCC3=CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D21 compound treatment 0.9886 0.866 50.64 0.5275 0.422 27.07 54.9512 0.957 3021628 ChemDiv3_001847 COC(=O)Cn1c2CCCCc2c3cc(C)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D22 compound treatment 0.1263 0.00369 0.22 0.1026 -0.00316 -0.2 0.009 0.0302 1488517 ChemDiv3_001848 COC(=O)c1c(C)oc2ccc(OCC#N)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D23 mock treatment 0.1384 0.0158 0.92 0.0985 -0.00726 -0.47 0.3232 0.3125 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 D24 mock treatment 0.1232 5.87E-4 0.03 0.1093 0.00354 0.23 0.1849 0.8048 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E01 compound treatment 0.1464 0.0238 1.39 0.105 -7.61E-4 -0.05 0.949 0.6818 1575197 ChemDiv3_001849 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)c4ccc(cc4)C(=O)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E02 compound treatment 0.1287 0.00609 0.36 0.1077 0.00194 0.12 0.3397 0.9009 1324387 ChemDiv3_001850 Cc1ccc(cc1)C(=O)N2C(=O)C(Oc3ccccc23)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E03 compound treatment 0.1258 0.00319 0.19 0.1054 -3.61E-4 -0.02 0.1154 0.6144 3118188 ChemDiv3_001851 COc1cccc2s/c(=N/C(=S)NC(=O)c3ccc(C)cc3)/n(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E04 compound treatment 0.1432 0.0206 1.2 0.1176 0.0118 0.76 1.3886 0.9754 3021629 ChemDiv3_001852 CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E05 compound treatment 0.1167 -0.00591 -0.35 0.1014 -0.00436 -0.28 -0.4425 -0.9945 1633868 ChemDiv3_001853 O=C(Nc1ccccc1c2nc3ccccc3s2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E06 compound treatment 0.1338 0.0112 0.65 0.1039 -0.00186 -0.12 0.3781 0.5685 1479197 ChemDiv3_001854 Oc1nc2cc(Cl)ccc2c(c1SC3=NCCS3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E07 compound treatment 0.1157 -0.00691 -0.4 0.0912 -0.0146 -0.93 -0.9468 -0.9297 1403729 ChemDiv3_001855 COc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E08 compound treatment 0.1411 0.0185 1.08 0.1141 0.00834 0.54 1.1429 0.9475 1609478 ChemDiv3_001856 COc1ccc(cc1OC)C(=S)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E09 compound treatment 0.1162 -0.00641 -0.37 0.1045 -0.00126 -0.08 -0.3224 -0.8404 3118189 ChemDiv3_001857 Cc1ccc(c(C)c1)n2c(C)cc(=O)cc2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E10 compound treatment 0.1472 0.0246 1.44 0.1122 0.00644 0.41 1.3089 0.875 1627173 ChemDiv3_001858 OC(=O)CCCC(=O)Nc1cccc2cccnc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E11 compound treatment 1.0431 0.92 53.83 0.552 0.446 28.65 58.3169 0.9564 3021676 ChemDiv3_001859 Cc1cc(O)nc(SCC(=O)c2cccs2)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E12 compound treatment 0.107 -0.0156 -0.91 0.1049 -8.61E-4 -0.06 -0.6847 -0.7486 3118190 ChemDiv3_001860 Cc1ccc2[nH]c(=O)c(c(c3ccccc3)c2c1)[n+]4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E13 compound treatment 1.5428 1.42 83.05 1.5191 1.41 90.73 122.8782 0.999 3118191 ChemDiv3_001861 C/C(=C/1\SC(=S)NC1=O)/C\C(=C/2\SC(=S)NC2=O)\C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E14 compound treatment 0.1268 0.00419 0.24 0.1182 0.0124 0.8 0.7378 0.8833 1418462 ChemDiv3_001862 O=C(Oc1ccc2ccc(=O)oc2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E15 compound treatment 0.1097 -0.0129 -0.76 0.1012 -0.00456 -0.29 -0.741 -0.9149 1307975 ChemDiv3_001863 CCOC(=O)c1ccc(Nc2cc(C)nc(n2)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E16 compound treatment 0.1416 0.019 1.11 0.1346 0.0288 1.85 2.0942 0.9701 3021677 ChemDiv3_001864 COc1cccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3cccc(OC)c3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E17 compound treatment 0.13 0.00739 0.43 0.1229 0.0171 1.1 1.0834 0.9166 3118326 ChemDiv3_001865 Clc1ccccc1C(=O)N/C(=C\c2ccc3OCOc3c2)/C(=O)N4CCOCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E18 compound treatment 0.136 0.0134 0.78 0.1314 0.0256 1.65 1.7174 0.9423 1535987 ChemDiv3_001866 CC1CCN(Cn2c(=S)n(CN3CCC(C)CC3)c4ccccc24)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E19 compound treatment 0.1289 0.00629 0.37 0.1243 0.0185 1.19 1.1015 0.8843 1155262 ChemDiv3_001867 COc1ccccc1CN2CCN(Cc3ccccc3)CC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E20 compound treatment 0.1197 -0.00291 -0.17 0.0905 -0.0153 -0.98 -0.8132 -0.8178 1640740 ChemDiv3_001868 CCCC1=C(C(C(=C(N1)SC)C#N)c2ccccc2Cl)C(=O)OCC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E21 compound treatment 0.1137 -0.00891 -0.52 0.1006 -0.00516 -0.33 -0.6028 -0.9761 1272136 ChemDiv3_001869 CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E22 compound treatment 0.1434 0.0208 1.22 0.1147 0.00894 0.57 1.2653 0.9413 3118327 ChemDiv3_001870 CN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E23 mock treatment 0.1267 0.00409 0.24 0.1109 0.00514 0.33 0.4023 0.9875 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 E24 mock treatment 0.1371 0.0145 0.85 0.1185 0.0127 0.82 1.1773 0.9998 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F01 compound treatment 0.1234 7.87E-4 0.05 0.1155 0.00974 0.63 0.4746 0.7571 1132984 ChemDiv3_001871 COc1ccc(NC(=S)NCC2CCCO2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F02 compound treatment 0.1159 -0.00671 -0.39 0.1086 0.00284 0.18 -0.1487 -0.3436 3118328 ChemDiv3_001872 O=C1c2oc(c(C#N)c2C(=O)c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F03 compound treatment 0.1828 0.0602 3.52 0.1579 0.0521 3.35 4.8554 0.9997 3021678 ChemDiv3_001873 CCN1C(=O)/C(=C/c2ccc[nH]2)/C(=O)NC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F04 compound treatment 1.609 1.49 86.92 1.0957 0.99 63.55 106.3961 0.9882 3118329 ChemDiv3_001874 COc1ccc(cc1OC)C2CC(=NN2)c3cc(Cl)ccc3O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F05 compound treatment 0.1115 -0.0111 -0.65 0.1056 -1.61E-4 -0.01 -0.4668 -0.7183 1704441 ChemDiv3_001875 CCSc1ccc(NC(=O)CC2c3ccccc3Oc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F06 compound treatment 0.123 3.87E-4 0.02 0.1187 0.0129 0.83 0.6033 0.7261 1175553 ChemDiv3_001876 Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)NCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F07 compound treatment 1.9804 1.86 108.64 1.564 1.46 93.61 143.0104 0.9973 3118330 ChemDiv3_001877 CCCCN(C)Cc1c(O)ccc2c(=O)c(c3ccccc3OC)c(oc12)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F08 compound treatment 0.1298 0.00719 0.42 0.1025 -0.00326 -0.21 0.1491 0.3176 1437891 ChemDiv3_001878 Cc1cn2c(n1)n(Cc3ccc(C)cc3)c4ccccc42 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F09 compound treatment 0.1032 -0.0194 -1.14 0.1045 -0.00126 -0.08 -0.8599 -0.7556 3118331 ChemDiv3_001879 [O-][n+]1c(c2ccccc2)c(=O)n(OCc3ccccc3)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F10 compound treatment 0.3544 0.232 13.55 0.2527 0.147 9.43 16.254 0.9843 1724763 ChemDiv3_001880 CCNC(=S)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4ccc(cc4)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F11 compound treatment 0.1144 -0.00821 -0.48 0.1078 0.00204 0.13 -0.247 -0.4963 1445265 ChemDiv3_001881 C1CCN(C1)c2nc3ccccc3n4cnnc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F12 compound treatment 0.1377 0.0151 0.88 0.1111 0.00534 0.34 0.8662 0.9152 1581689 ChemDiv3_001882 Cc1ccc(cc1)c2nnc(Sc3nc4ccccc4o3)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F13 compound treatment 0.1477 0.0251 1.47 0.1306 0.0248 1.59 2.1648 0.9991 1785410 ChemDiv3_001883 CC(C)N1CC2(N3CC4(C)CN2CC(C)(C3)C4=O)c5ccccc15 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F14 compound treatment 0.0985 -0.0241 -1.41 0.0944 -0.0114 -0.73 -1.5128 -0.9529 1701789 ChemDiv3_001884 CS(=O)(=O)N(Cc1ccc(Cl)cc1)c2ccc(cc2)C(=O)N3CCCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F15 compound treatment 0.1197 -0.00291 -0.17 0.1215 0.0157 1.01 0.594 0.5797 3118332 ChemDiv3_001885 NC(=N)/N=c/1\[nH]c(=O)c2ccccc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F16 compound treatment 0.1402 0.0176 1.03 0.1156 0.00984 0.63 1.1738 0.9726 3118333 ChemDiv3_001886 CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F17 compound treatment 0.1248 0.00219 0.13 0.1146 0.00884 0.57 0.4916 0.8453 1472344 ChemDiv3_001887 O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F18 compound treatment 0.1853 0.0627 3.67 0.1617 0.0559 3.59 5.1312 0.9999 1671379 ChemDiv3_001888 COc1ccc(OC)c2C(=NC(C)(C)Cc12)SC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F19 compound treatment 0.1202 -0.00241 -0.14 0.1118 0.00604 0.39 0.1743 0.4226 3021679 ChemDiv3_001889 CCOC(=O)c1c(C)c2/C(=N/O)/CCCc2n1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F20 compound treatment 0.1925 0.0699 4.09 0.1649 0.0591 3.8 5.5742 0.9993 1637847 ChemDiv3_001890 CC(=O)Oc1ccc2cc(c3nc4ccccc4n3C)c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F21 compound treatment 0.1405 0.0179 1.05 0.1244 0.0186 1.2 1.5857 0.9978 3021680 ChemDiv3_001891 N#CCc1nnc2CCCCCn12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F22 compound treatment 0.1077 -0.0149 -0.87 0.0863 -0.0195 -1.25 -1.5 -0.9846 1388136 ChemDiv3_001892 COC(=O)c1c(C)oc2ccc(OCc3ccccc3C)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F23 mock treatment 0.1381 0.0155 0.91 0.1128 0.00704 0.45 0.9599 0.9484 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 F24 mock treatment 0.1356 0.013 0.76 0.1346 0.0288 1.85 1.8461 0.9226 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G01 compound treatment 0.1294 0.00679 0.4 0.1073 0.00154 0.1 0.3505 0.857 3021681 ChemDiv3_001893 Cn1/c(=N/C(=O)c2cccc(c2)C(F)(F)F)/sc3c1ccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G02 compound treatment 0.1049 -0.0177 -1.04 0.093 -0.0128 -0.82 -1.3117 -0.9933 1418652 ChemDiv3_001894 COc1ccc(OCC(=O)N2c3ccccc3Sc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G03 compound treatment 0.1114 -0.0112 -0.66 0.0937 -0.0121 -0.77 -1.0111 -0.9966 1381191 ChemDiv3_001895 Nc1c(C(=O)c2ccccc2)n3ccccc3c1c4nc(cs4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G04 compound treatment 0.127 0.00439 0.26 0.1144 0.00864 0.55 0.5735 0.9386 1522414 ChemDiv3_001896 Cc1ccc(SCc2cc(O)nc(Nc3nc4ccccc4o3)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G05 compound treatment 0.1225 -1.13E-4 -0.01 0.1006 -0.00516 -0.33 -0.239 -0.7211 1650593 ChemDiv3_001897 CCCCC1CCC(CC1)C(=O)ON2C(=O)c3cccc4cccc(C2=O)c34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G06 compound treatment 0.2346 0.112 6.55 0.1679 0.0621 3.99 7.4512 0.9717 1442367 ChemDiv3_001898 S=c1[nH]nc(c2cccnc2)n1C3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G07 compound treatment 0.4033 0.281 16.41 0.3009 0.195 12.53 20.4639 0.9911 1200273 ChemDiv3_001899 CC1(C)CC(=O)C2=C(C1)Nc3[nH]c(=S)[nH]c(=O)c3C2c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G08 compound treatment 0.1231 4.87E-4 0.03 0.1095 0.00374 0.24 0.1899 0.7855 3020977 ChemDiv3_001900 Clc1ccc(cc1)C(=S)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G09 compound treatment 0.342 0.219 12.83 0.201 0.0952 6.11 13.3945 0.9425 3020978 ChemDiv3_001901 CCCCn1c(nc(=S)c2CCCCc21)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G10 compound treatment 0.1113 -0.0113 -0.66 0.1024 -0.00336 -0.22 -0.6204 -0.8915 1183988 ChemDiv3_001902 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G11 compound treatment 0.7956 0.673 39.35 0.4362 0.33 21.21 42.8266 0.958 3020979 ChemDiv3_001903 Nc1cc(O)nc(SCC(=O)c2cccs2)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G12 compound treatment 0.1953 0.0727 4.25 0.148 0.0422 2.71 4.9228 0.9764 1644588 ChemDiv3_001904 CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G13 compound treatment 0.1435 0.0209 1.22 0.1116 0.00584 0.37 1.1287 0.8834 3118334 ChemDiv3_001905 C/N=C(\c1ccc(C)cc1)/n2c(=S)nc(c3ccc(C)cc3)n(C)c2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G14 compound treatment 0.122 -6.13E-4 -0.04 0.1123 0.00654 0.42 0.2715 0.6444 3020980 ChemDiv3_001906 CCC(=O)NC(Nc1cccnc1Cl)(C(F)(F)F)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G15 compound treatment 0.1284 0.00579 0.34 0.1164 0.0106 0.68 0.7222 0.9475 1404360 ChemDiv3_001907 Cc1sc(NC(=O)C(Cc2ccccc2)Cc3ccccc3)c(C#N)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G16 compound treatment 0.1147 -0.00791 -0.46 0.1101 0.00434 0.28 -0.1302 -0.2412 1312332 ChemDiv3_001908 Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G17 compound treatment 0.1331 0.0105 0.61 0.1177 0.0119 0.77 0.9756 0.9939 3118335 ChemDiv3_001909 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G18 compound treatment 0.1003 -0.0223 -1.3 0.1051 -6.61E-4 -0.04 -0.9526 -0.7297 1265569 ChemDiv3_001910 CC1(C)C(C(=O)N2CCN(CC2)c3ccc(Cl)cc3)C1(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G19 compound treatment 0.1135 -0.00911 -0.53 0.1066 8.39E-4 0.05 -0.3387 -0.6324 1567377 ChemDiv3_001911 COc1ccc(CNC2C3CC4CC(C3)CC2C4)c(OC)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G20 compound treatment 0.13 0.00739 0.43 0.1045 -0.00126 -0.08 0.2482 0.5647 1616500 ChemDiv3_001912 CC(C)OC(=O)CSC1=C(C#N)C(CC(=O)N1)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G21 compound treatment 0.124 0.00139 0.08 0.0975 -0.00826 -0.53 -0.3176 -0.5921 1342244 ChemDiv3_001913 O=C(CN1C(=O)c2ccccc2C1=O)N3c4ccccc4Sc5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G22 compound treatment 0.1121 -0.0105 -0.61 0.0963 -0.00946 -0.61 -0.8642 -1.0 3020981 ChemDiv3_001914 Cc1ccc(cc1)c2nc(no2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G23 mock treatment 0.0961 -0.0265 -1.55 0.0946 -0.0112 -0.72 -1.6029 -0.9385 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 G24 mock treatment 0.1277 0.00509 0.3 0.0916 -0.0142 -0.91 -0.4325 -0.4521 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H01 compound treatment 0.1908 0.0682 3.99 0.1781 0.0723 4.64 6.1031 0.9971 1224823 ChemDiv3_001915 CC(Oc1ccc(Cl)c(C)c1)C(=O)Nc2sc3CCCCCCc3c2C(=O)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H02 compound treatment 0.1251 0.00249 0.15 0.1148 0.00904 0.58 0.5131 0.8578 1608454 ChemDiv3_001916 O=C1OC(Oc2cccc3cccnc23)(c4ccccc14)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H03 compound treatment 0.1297 0.00709 0.41 0.1188 0.013 0.84 0.8849 0.9474 3020982 ChemDiv3_001917 CCc1n[nH]c2OC(=C(C#N)C(c12)c3cccc(OC(=O)N4CCOCC4)c3)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H04 compound treatment 0.1338 0.0112 0.65 0.1186 0.0128 0.82 1.0454 0.9935 1208340 ChemDiv3_001918 N(c1ccc2ccccc2c1)c3ncnc4[nH]ncc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H05 compound treatment 0.2533 0.131 7.64 0.2257 0.12 7.7 10.8481 1.0 3118467 ChemDiv3_001919 Clc1ccccc1OCCNC(=O)CC2c3ccccc3Oc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H06 compound treatment 0.135 0.0124 0.72 0.106 2.39E-4 0.02 0.523 0.7219 1533326 ChemDiv3_001920 OC(=O)c1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H07 compound treatment 2.2506 2.13 124.44 1.9383 1.83 117.64 171.1733 0.9996 3118468 ChemDiv3_001921 COC(=O)CN1C(=O)/C(=C\c2ccc(O)cc2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H08 compound treatment 0.1171 -0.00551 -0.32 0.1029 -0.00286 -0.18 -0.3578 -0.9644 3118469 ChemDiv3_001922 CC(C)CCOc1ccc(/C=N/c2nc3ccccc3n2CC=C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H09 compound treatment 0.1249 0.00229 0.13 0.1019 -0.00386 -0.25 -0.0807 -0.2865 1416640 ChemDiv3_001923 CCOn1c(=O)c(=O)n(OC)c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H10 compound treatment 0.1514 0.0288 1.68 0.1372 0.0314 2.02 2.6174 0.9959 3020983 ChemDiv3_001924 O=C1C(=CNCCN2CCOCC2)C(=O)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H11 compound treatment 0.1242 0.00159 0.09 0.0966 -0.00916 -0.59 -0.3502 -0.5882 3118470 ChemDiv3_001925 C(Nc1ccccc1)C2OCc3ccccc3CO2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H12 compound treatment 1.1665 1.04 61.04 0.1553 0.0495 3.18 45.4119 0.7429 1432963 ChemDiv3_001926 COc1ccc(cc1)c2nnc(Nc3ccc(Cl)cc3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H13 compound treatment 0.1175 -0.00511 -0.3 0.1056 -1.61E-4 -0.01 -0.2187 -0.7312 3020985 ChemDiv3_001927 Oc1ccc(/C=N/CC2OCCc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H14 compound treatment 0.1118 -0.0108 -0.63 0.1011 -0.00466 -0.3 -0.6587 -0.9416 1651658 ChemDiv3_001928 CS(=O)(=O)N(CC(=O)NCc1ccco1)c2ccccc2Br 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H15 compound treatment 0.1069 -0.0157 -0.92 0.1039 -0.00186 -0.12 -0.7342 -0.7924 3020986 ChemDiv3_001929 CC(=O)/N=C(/Nc1cc(C)cc(C)c1)\Nc2nc(C)cc(C)n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H16 compound treatment 0.124 0.00139 0.08 0.1035 -0.00226 -0.15 -0.0453 -0.2724 3118471 ChemDiv3_001930 CCOc1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H17 compound treatment 0.1382 0.0156 0.91 0.1202 0.0144 0.93 1.2999 1.0 1104705 ChemDiv3_001931 OC(=O)c1ccc2[n+]([O-])onc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H18 compound treatment 0.1501 0.0275 1.61 0.1363 0.0305 1.96 2.5228 0.9951 1710057 ChemDiv3_001932 COc1ccc(OC)c2-c3nnc(c4ccc(Cl)cc4)n3C(C)(C)Cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H19 compound treatment 0.2656 0.143 8.36 0.1854 0.0796 5.11 9.5273 0.9721 1559608 ChemDiv3_001933 CCOC(=O)c1c(C)sc2c3CCCCc3[nH]c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H20 compound treatment 0.1356 0.013 0.76 0.1064 6.39E-4 0.04 0.566 0.7442 1736634 ChemDiv3_001934 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3nc4ccccc4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H21 compound treatment 0.1258 0.00319 0.19 0.0996 -0.00616 -0.4 -0.1479 -0.3383 1604867 ChemDiv3_001935 O=c1cc(Nc2ccccc2)cc[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H22 compound treatment 0.1019 -0.0207 -1.21 0.0933 -0.0125 -0.8 -1.4221 -0.9797 1199255 ChemDiv3_001936 CC(C)OC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccco3)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H23 mock treatment 0.1055 -0.0171 -1.0 0.0993 -0.00646 -0.41 -1.0009 -0.924 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 H24 mock treatment 0.1034 -0.0192 -1.12 0.0885 -0.0173 -1.11 -1.578 -1.0 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I01 compound treatment 0.1381 0.0155 0.91 0.119 0.0132 0.85 1.2413 0.9995 3020987 ChemDiv3_001937 CCN(CC)c1ccc(cc1)C(=O)/N=c/2\sc3c(ccc4ccccc34)n2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I02 compound treatment 0.1212 -0.00141 -0.08 0.1058 3.87E-5 0.0 -0.0567 -0.6855 3118472 ChemDiv3_001938 COc1ccccc1C(=O)/N=C(\N)/Nc2nc3ccccc3o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I03 compound treatment 0.1234 7.87E-4 0.05 0.0906 -0.0152 -0.97 -0.6557 -0.6729 1156027 ChemDiv3_001939 CC1CCN(CC(O)COc2ccc(C)cc2C)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I04 compound treatment 0.1248 0.00219 0.13 0.1056 -1.61E-4 -0.01 0.0831 0.6477 3020988 ChemDiv3_001940 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I05 compound treatment 0.1264 0.00379 0.22 0.0965 -0.00926 -0.59 -0.2638 -0.4158 1061384 ChemDiv3_001941 CCOC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I06 compound treatment 0.1291 0.00649 0.38 0.1256 0.0198 1.27 1.1688 0.8795 1323512 ChemDiv3_001942 O=C(NC(Cc1ccccc1)C(=O)OCc2cnc(o2)c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I07 compound treatment 0.2359 0.113 6.62 0.1514 0.0456 2.93 6.7559 0.9327 3020989 ChemDiv3_001943 CC1(C)C/C(=N\O)/c2c(C1)nc(c3[nH]c4ccccc4c23)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I08 compound treatment 0.138 0.0154 0.9 0.1145 0.00874 0.56 1.0329 0.9741 3020990 ChemDiv3_001944 Oc1ccc(cc1)C(=S)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I09 compound treatment 0.1165 -0.00611 -0.36 0.1093 0.00354 0.23 -0.0921 -0.2175 3118473 ChemDiv3_001945 CCN(CC)c1ccc(/C=N/CCc2ccccc2)c(O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I10 compound treatment 0.1173 -0.00531 -0.31 0.1095 0.00374 0.24 -0.05 -0.1273 1727202 ChemDiv3_001946 CCOC(=O)CSc1nc2CCCCc2cc1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I11 compound treatment 0.1001 -0.0225 -1.32 0.1058 3.87E-5 0.0 -0.9291 -0.7058 1682537 ChemDiv3_001947 Cc1ccc(cc1)S(=O)(=O)N2N=C(CC2c3ccc(Cl)cc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I12 compound treatment 0.1235 8.87E-4 0.05 0.1158 0.01 0.64 0.4924 0.7616 1023355 ChemDiv3_001948 O=C1NC(=S)NC(=O)C1c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I13 compound treatment 0.1347 0.0121 0.71 0.1185 0.0127 0.82 1.078 0.9974 3118474 ChemDiv3_001949 O/N=C(/CC1(O)C(=O)Nc2ccccc21)\c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I14 compound treatment 0.1404 0.0178 1.04 0.1148 0.00904 0.58 1.1458 0.962 1292612 ChemDiv3_001950 CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I15 compound treatment 0.1325 0.00989 0.58 0.1506 0.0448 2.88 2.4442 0.8325 1268842 ChemDiv3_001951 COc1ccc(CN(CCC(c2ccc3OCOc3c2)c4ccccc4OC)C(=O)c5ccco5)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I16 compound treatment 0.4569 0.334 19.55 0.3713 0.266 17.05 25.8758 0.9977 3021034 ChemDiv3_001952 COC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc3CCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I17 compound treatment 0.1188 -0.00381 -0.22 0.1033 -0.00246 -0.16 -0.2694 -0.9858 3118475 ChemDiv3_001953 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I18 compound treatment 0.1114 -0.0112 -0.66 0.1002 -0.00556 -0.36 -0.7161 -0.9592 1441672 ChemDiv3_001954 O=C(NC1CCCCCC1)c2ccc3OCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I19 compound treatment 0.0965 -0.0261 -1.53 0.072 -0.0338 -2.17 -2.6123 -0.9853 1243149 ChemDiv3_001955 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I20 compound treatment 0.1745 0.0519 3.03 0.1276 0.0218 1.4 3.1368 0.9385 3021035 ChemDiv3_001956 Cn1cccc1/C=C/2\C(=O)NC(=S)N(C2=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I21 compound treatment 0.1137 -0.00891 -0.52 0.0936 -0.0122 -0.78 -0.9206 -0.9807 3118476 ChemDiv3_001957 FC(F)(F)c1ccc2Sc3ccccc3N(c2c1)S(=O)(=O)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I22 compound treatment 0.122 -6.13E-4 -0.04 0.1018 -0.00396 -0.25 -0.2052 -0.7989 1013814 ChemDiv3_001958 O=C(N1CN(CN(C1)C(=O)c2ccccc2)C(=O)c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I23 mock treatment 0.1241 0.00149 0.09 0.0995 -0.00626 -0.4 -0.2227 -0.5416 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 I24 mock treatment 0.1196 -0.00301 -0.18 0.1055 -2.61E-4 -0.02 -0.1364 -0.7709 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J01 compound treatment 0.1589 0.0363 2.12 0.13 0.0242 1.56 2.6007 0.9884 3021036 ChemDiv3_001959 CCC(C)NC=C1C(=O)NC(=O)NC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J02 compound treatment 0.1067 -0.0159 -0.93 0.1075 0.00174 0.11 -0.5791 -0.6179 3118477 ChemDiv3_001960 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(Br)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J03 compound treatment 0.1344 0.0118 0.69 0.1087 0.00294 0.19 0.6208 0.8687 3021037 ChemDiv3_001961 COc1ccc(cc1OC)/C(=C/c2ccc3OCOc3c2)/C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J04 compound treatment 1.3115 1.19 69.52 1.0795 0.974 62.51 93.3595 0.9986 1193383 ChemDiv3_001962 Cc1cccc(c1)n2ncc3c(Nc4ccc(cc4)c5ccccc5)ncnc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J05 compound treatment 0.1319 0.00929 0.54 0.105 -7.61E-4 -0.05 0.3495 0.6409 3118478 ChemDiv3_001963 CC1(C)CC(=C(C2C3=C(CC(C)(C)CC3=O)Oc4ccc(Br)cc24)C(=O)C1)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J06 compound treatment 0.2339 0.111 6.51 0.2074 0.102 6.52 9.2152 1.0 1079134 ChemDiv3_001964 OC1(CC(=O)CC2(O)C(=O)Nc3ccccc32)C(=O)Nc4ccccc41 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J07 compound treatment 2.0884 1.97 114.95 2.0249 1.92 123.2 168.3976 0.9994 3021006 ChemDiv3_001965 COC(=O)CN1C(=O)/C(=C/c2ccc(cc2)N(C)C)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J08 compound treatment 0.1268 0.00419 0.24 0.1106 0.00484 0.31 0.3928 0.9931 3021008 ChemDiv3_001966 COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J09 compound treatment 0.124 0.00139 0.08 0.1061 3.39E-4 0.02 0.0727 0.8661 3118479 ChemDiv3_001967 CC1(C)NC(=[N+]([O-])C1(C)O)C(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J10 compound treatment 0.1536 0.031 1.81 0.1365 0.0307 1.97 2.6766 0.9991 3118608 ChemDiv3_001968 O=C1C(=CNCCc2c[nH]c3ccccc23)C(=O)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J11 compound treatment 0.1261 0.00349 0.2 0.1057 -6.13E-5 0.0 0.1414 0.6933 3021012 ChemDiv3_001969 CCN(CC)c1nc(Cl)nc(n1)N(C)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J12 compound treatment 0.1098 -0.0128 -0.75 0.1037 -0.00206 -0.13 -0.6234 -0.8193 1214793 ChemDiv3_001970 Cc1ccccc1Nc2nnc(c3ccc(cc3)C(=O)NCCO)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J13 compound treatment 0.0976 -0.025 -1.46 0.1101 0.00434 0.28 -0.8373 -0.5624 1120090 ChemDiv3_001971 CCc1ccc(NC2=CC(=O)CC(C2)c3ccco3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J14 compound treatment 0.0967 -0.0259 -1.52 0.0893 -0.0165 -1.06 -1.8187 -0.9845 1659923 ChemDiv3_001972 O=C(NCc1ccccc1)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J15 compound treatment 0.1795 0.0569 3.33 0.1566 0.0508 3.26 4.6599 1.0 1418748 ChemDiv3_001973 CC(=O)NC(c1ccccc1)c2ccc3cccnc3c2O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J16 compound treatment 0.1038 -0.0188 -1.1 0.1002 -0.00556 -0.36 -1.0303 -0.8908 1553968 ChemDiv3_001974 COc1cc(OC)cc(c1)C(=O)Nc2cccc3nsnc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J17 compound treatment 0.1304 0.00779 0.46 0.1083 0.00254 0.16 0.4372 0.904 1597222 ChemDiv3_001975 CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J18 compound treatment 0.1162 -0.00641 -0.37 0.1077 0.00194 0.12 -0.1772 -0.4484 1631516 ChemDiv3_001976 COC(=O)Cn1c(SCc2ccccc2)nc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J19 compound treatment 0.1273 0.00469 0.27 0.1176 0.0118 0.76 0.7312 0.9051 1261544 ChemDiv3_001977 CCn1c2C(=O)CCCc2c3cc(ccc13)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J20 compound treatment 0.1348 0.0122 0.71 0.1062 4.39E-4 0.03 0.5238 0.7345 1370635 ChemDiv3_001978 O=C(Oc1ccc2cc(c3nc4ccccc4s3)c(=O)oc2c1)c5ccco5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J21 compound treatment 0.0816 -0.041 -2.4 0.0789 -0.0269 -1.72 -2.9151 -0.9869 1921265 ChemDiv3_001979 CC(=O)n1c(C)c(c2ccccc2)c3cc(Cl)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J22 compound treatment 0.1322 0.00959 0.56 0.1074 0.00164 0.11 0.4708 0.8254 1050374 ChemDiv3_001980 O=C1NC(=S)NC(=O)C1=Cc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J23 mock treatment 0.1208 -0.00181 -0.11 0.1074 0.00164 0.11 -6.0E-4 -0.0039 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 J24 mock treatment 0.1353 0.0127 0.74 0.0978 -0.00796 -0.51 0.1632 0.1812 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K01 compound treatment 0.0912 -0.0314 -1.84 0.0741 -0.0317 -2.03 -2.7361 -0.9987 1285843 ChemDiv3_001981 COC(=O)c1sc2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K02 compound treatment 0.1369 0.0143 0.84 0.1144 0.00864 0.55 0.9829 0.9802 1506924 ChemDiv3_001982 COc1ccc(OCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K03 compound treatment 0.1167 -0.00591 -0.35 0.0997 -0.00606 -0.39 -0.5196 -0.9983 1117809 ChemDiv3_001983 CC1CCCC(C)N1CC(O)COc2ccc(C)cc2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K04 compound treatment 0.1313 0.00869 0.51 0.1156 0.00984 0.63 0.8058 0.9942 3118609 ChemDiv3_001984 COc1ccc(/C=C/C(=O)N2c3ccccc3Sc4ccccc24)c(OC)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K05 compound treatment 0.1211 -0.00151 -0.09 0.1015 -0.00426 -0.27 -0.256 -0.8904 1720319 ChemDiv3_001985 CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K06 compound treatment 0.1325 0.00989 0.58 0.1152 0.00944 0.61 0.8373 0.9997 1677632 ChemDiv3_001986 O=C(Oc1ccc(cc1)C(=S)N2CCCCC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K07 compound treatment 0.1182 -0.00441 -0.26 0.1037 -0.00206 -0.13 -0.276 -0.9519 1191436 ChemDiv3_001987 O=C(CCN1C(=O)c2ccccc2C1=O)N(C3CCCCC3)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K08 compound treatment 0.149 0.0264 1.54 0.1292 0.0234 1.5 2.155 0.9999 3021061 ChemDiv3_001988 O=C(Oc1ccccc1)c2ccc(=O)oc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K09 compound treatment 0.1537 0.0311 1.82 0.1358 0.03 1.93 2.6489 0.9996 1177858 ChemDiv3_001989 O=S(=O)(N(Cc1ccccc1)Cc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K10 compound treatment 0.1128 -0.00981 -0.57 0.1053 -4.61E-4 -0.03 -0.4267 -0.7426 1319852 ChemDiv3_001990 CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K11 compound treatment 0.1217 -9.13E-4 -0.05 0.0973 -0.00846 -0.54 -0.4218 -0.7729 1184848 ChemDiv3_001991 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)N2CCOCCOCCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K12 compound treatment 0.1617 0.0391 2.29 0.161 0.0552 3.55 4.1236 0.9774 1733832 ChemDiv3_001992 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc3c(c2)oc4ccccc43 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K13 compound treatment 0.1269 0.00429 0.25 0.1261 0.0203 1.31 1.1005 0.8278 3021100 ChemDiv3_001993 C1CC(SC(C1)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K14 compound treatment 0.2391 0.116 6.81 0.1958 0.09 5.78 8.9037 0.9967 3118610 ChemDiv3_001994 Cc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K15 compound treatment 0.1339 0.0113 0.66 0.118 0.0122 0.79 1.0223 0.9962 1633163 ChemDiv3_001995 O=C(NN1C(=O)C2C3CC(C=C3)C2C1=O)c4ccncc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K16 compound treatment 0.1489 0.0263 1.54 0.1303 0.0245 1.58 2.2008 0.9999 1547041 ChemDiv3_001996 OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K17 compound treatment 0.1173 -0.00531 -0.31 0.1011 -0.00466 -0.3 -0.4313 -0.9998 1254558 ChemDiv3_001997 CCn1c2ccccc2c3cc(CN4CCN(CC4)C(=O)c5c(OC)cccc5OC)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K18 compound treatment 0.1123 -0.0103 -0.6 0.0955 -0.0103 -0.66 -0.8922 -0.999 3021103 ChemDiv3_001998 N#Cc1ccc(CSc2nc3ccccc3s2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K19 compound treatment 0.1407 0.0181 1.06 0.1322 0.0264 1.7 1.948 0.9741 1375332 ChemDiv3_001999 COc1ccccc1C(=O)Nc2cccc(c2)c3csc(n3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K20 compound treatment 0.3122 0.19 11.09 0.2575 0.152 9.74 14.727 0.9979 3118611 ChemDiv3_002000 O=C/1NC(=S)N(C(=O)\C1=C\C=C\c2ccco2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K21 compound treatment 0.1294 0.00679 0.4 0.1086 0.00284 0.18 0.4095 0.9377 1417257 ChemDiv3_002001 O=C(CSc1nc2ccccc2s1)n3c4ccccc4c5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K22 compound treatment 0.1137 -0.00891 -0.52 0.0955 -0.0103 -0.66 -0.8343 -0.9933 1162359 ChemDiv3_002002 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4cccc(Cl)c4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K23 mock treatment 0.1239 0.00129 0.08 0.1044 -0.00136 -0.09 -0.0086 -0.0743 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 K24 mock treatment 0.1162 -0.00641 -0.37 0.1139 0.00814 0.52 0.1043 0.1621 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L01 compound treatment 0.143 0.0204 1.19 0.1167 0.0109 0.7 1.3395 0.9681 3118612 ChemDiv3_002003 Cc1ccccc1N2C(=O)NC(=O)/C(=C\Nc3nccs3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L02 compound treatment 0.1985 0.0759 4.44 0.1693 0.0635 4.08 6.022 0.9991 3021107 ChemDiv3_002004 CCOC(=O)C(C1CCCCC1)C(=O)Nc2cccc(c2)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L03 compound treatment 0.1065 -0.0161 -0.94 0.099 -0.00676 -0.43 -0.9732 -0.9381 3118613 ChemDiv3_002005 Cc1cc(nc(SCC(=O)NCc2cccc(c2)C(F)(F)F)n1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L04 compound treatment 1.3689 1.25 72.88 0.4711 0.365 23.45 68.1159 0.8897 1175222 ChemDiv3_002006 C(c1ccccc1)n2ncc3c(Nc4ccc5ccccc5c4)ncnc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L05 compound treatment 0.3381 0.215 12.6 0.1776 0.0718 4.61 12.171 0.9071 1331687 ChemDiv3_002007 CC1(C)CC(=O)C2=C(C1)c3c(NC2C4CCC=CC4)ccc5ncccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L06 compound treatment 0.1244 0.00179 0.1 0.1179 0.0121 0.78 0.6249 0.7948 1043898 ChemDiv3_002008 CN(C)Cc1ccc(O)c(CN(C)C)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L07 compound treatment 0.4031 0.28 16.4 0.2853 0.18 11.53 19.7475 0.9851 3118614 ChemDiv3_002009 COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L08 compound treatment 0.1136 -0.00901 -0.53 0.096 -0.00976 -0.63 -0.8158 -0.9963 3021145 ChemDiv3_002010 CN(C)c1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L09 compound treatment 0.1224 -2.13E-4 -0.01 0.115 0.00924 0.59 0.4106 0.6921 3118615 ChemDiv3_002011 CC12CCCCC2(O)[N+](=C(N1)C(=O)c3ccccc3)[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L10 compound treatment 0.1169 -0.00571 -0.33 0.0994 -0.00636 -0.41 -0.525 -0.995 3021148 ChemDiv3_002012 Cc1ccsc1/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L11 compound treatment 0.1297 0.00709 0.41 0.1078 0.00204 0.13 0.3856 0.8872 1334871 ChemDiv3_002013 CCOC(=O)CSc1nc(NC#N)nc(n1)N(CC)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L12 compound treatment 0.116 -0.00661 -0.39 0.1069 0.00114 0.07 -0.2217 -0.5635 1265403 ChemDiv3_002014 COc1ccc(cc1OC)C(=O)c2nc3ccccc3n2C(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L13 compound treatment 0.1114 -0.0112 -0.66 0.1079 0.00214 0.14 -0.3666 -0.5472 1205179 ChemDiv3_002015 O=C1CC(CC(=C1)NCCc2ccccc2)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L14 compound treatment 0.1309 0.00829 0.48 0.1085 0.00274 0.18 0.467 0.9059 3021152 ChemDiv3_002016 O=C1OC(OC(=O)C1=C/C=C/c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L15 compound treatment 0.2136 0.091 5.32 0.206 0.1 6.43 8.3123 0.9955 1493360 ChemDiv3_002017 CCC(=O)NC(c1ccco1)c2c(OC(=O)C)ccc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L16 compound treatment 0.1081 -0.0145 -0.85 0.1074 0.00164 0.11 -0.5257 -0.6148 1179677 ChemDiv3_002018 CC(C)(C)c1ccc(OCC(=O)Nc2cccc3nsnc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L17 compound treatment 0.122 -6.13E-4 -0.04 0.1171 0.0113 0.73 0.4894 0.6715 3118616 ChemDiv3_002019 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)NC3=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L18 compound treatment 0.1222 -4.13E-4 -0.02 0.1039 -0.00186 -0.12 -0.1016 -0.8332 1728260 ChemDiv3_002020 O=C1c2ccccc2-c3nc(cc4cccc1c34)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L19 compound treatment 0.1303 0.00769 0.45 0.1045 -0.00126 -0.08 0.2606 0.5706 1780366 ChemDiv3_002021 CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L20 compound treatment 0.1362 0.0136 0.79 0.1048 -9.61E-4 -0.06 0.5182 0.6502 1567440 ChemDiv3_002022 CCOC(=O)COc1cc2oc(C)c(c3nc4ccccc4s3)c(=O)c2cc1CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L21 compound treatment 0.1586 0.036 2.1 0.1188 0.013 0.84 2.0799 0.9184 1579324 ChemDiv3_002023 COC(=O)c1c(N)c(C#N)c2CCCn12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L22 compound treatment 0.1325 0.00989 0.58 0.1133 0.00754 0.48 0.751 0.9961 3118756 ChemDiv3_002024 Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L23 mock treatment 0.1196 -0.00301 -0.18 0.1088 0.00304 0.2 0.0134 0.0508 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 L24 mock treatment 0.1189 -0.00371 -0.22 0.1019 -0.00386 -0.25 -0.3288 -0.9978 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M01 compound treatment 0.1502 0.0276 1.61 0.1219 0.0161 1.04 1.8733 0.9771 1553903 ChemDiv3_002025 COC(=O)c1ccc(cc1)C(=O)NC(=S)Nc2nc3CCCCc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M02 compound treatment 0.1198 -0.00281 -0.16 0.0916 -0.0142 -0.91 -0.7591 -0.8217 1287477 ChemDiv3_002026 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2c3ccccc3CCc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M03 compound treatment 0.1244 0.00179 0.1 0.0911 -0.0147 -0.94 -0.5916 -0.6248 1572495 ChemDiv3_002027 Cc1cc(OCC(O)CNC(C)(C)C)ccc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M04 compound treatment 0.1192 -0.00341 -0.2 0.0935 -0.0123 -0.79 -0.6977 -0.8592 3021223 ChemDiv3_002028 Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4ccccc4n3)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M05 compound treatment 0.1322 0.00959 0.56 0.1088 0.00304 0.2 0.5343 0.9002 3118757 ChemDiv3_002029 CCN(CC)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M06 compound treatment 0.1362 0.0136 0.79 0.1106 0.00484 0.31 0.7814 0.916 1719295 ChemDiv3_002030 O=C(Oc1ccccc1C(=S)N2CCOCC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M07 compound treatment 0.1852 0.0626 3.66 0.1388 0.033 2.12 4.0876 0.9663 1588037 ChemDiv3_002031 COc1ccc(cc1)n2c(SCC(=O)c3ccc(Cl)cc3)nc4ccccc4c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M08 compound treatment 0.1552 0.0326 1.91 0.1268 0.021 1.35 2.3024 0.9858 1217270 ChemDiv3_002032 CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M09 compound treatment 0.1035 -0.0191 -1.12 0.0932 -0.0126 -0.81 -1.3605 -0.9872 1402210 ChemDiv3_002033 COc1ccc(cc1)c2cc3ccccc3n2CC(O)CN(CC=C)CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M10 compound treatment 0.1264 0.00379 0.22 0.101 -0.00476 -0.31 -0.0595 -0.1577 1306235 ChemDiv3_002034 CC(=O)Nc1cc2nc(N)sc2cc1NC(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M11 compound treatment 0.1141 -0.00851 -0.5 0.0975 -0.00826 -0.53 -0.727 -0.9995 3118758 ChemDiv3_002035 COc1ccc(/C=N/c2nc3ccccc3n2CCN4CCCCC4)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M12 compound treatment 0.1097 -0.0129 -0.76 0.1062 4.39E-4 0.03 -0.514 -0.6803 3021285 ChemDiv3_002036 CCOC(=O)c1sc(c(C#N)c1C)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M13 compound treatment 0.1037 -0.0189 -1.11 0.0973 -0.00846 -0.54 -1.1661 -0.9464 1367535 ChemDiv3_002037 Brc1ccc(cc1)C(=O)NCC2OCCc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M14 compound treatment 0.3329 0.21 12.3 0.3114 0.206 13.2 18.0296 0.9994 3118759 ChemDiv3_002038 CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M15 compound treatment 1.513 1.39 81.3 1.141 1.04 66.46 104.4829 0.995 1234318 ChemDiv3_002039 CCOC(=O)c1c(NC(=S)NCC=C)sc2CCCCCc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M16 compound treatment 0.1198 -0.00281 -0.16 0.1134 0.00764 0.49 0.2304 0.4455 1416446 ChemDiv3_002040 O=C1C2C3CC(C=C3)C2C(=O)N1CN4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M17 compound treatment 0.127 0.00439 0.26 0.1013 -0.00446 -0.29 -0.0211 -0.0549 1311577 ChemDiv3_002041 O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c4ccco4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M18 compound treatment 0.1309 0.00829 0.48 0.1014 -0.00436 -0.28 0.1447 0.2585 3118760 ChemDiv3_002042 COC(=O)/C(=C/c1c[nH]c2ccccc12)/NC(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M19 compound treatment 0.1248 0.00219 0.13 0.1089 0.00314 0.2 0.2329 0.9759 1397577 ChemDiv3_002043 Nc1c(nc2ccccn12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M20 compound treatment 0.2455 0.123 7.19 0.185 0.0792 5.09 8.6781 0.9857 3021354 ChemDiv3_002044 CCN1C(=O)/C(=C/C=C/c2ccco2)/C(=O)NC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M21 compound treatment 0.1135 -0.00911 -0.53 0.1019 -0.00386 -0.25 -0.5521 -0.9394 1484277 ChemDiv3_002045 O=C(C1CC1)N2c3ccccc3CCc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M22 compound treatment 0.1387 0.0161 0.94 0.1189 0.0131 0.84 1.2616 0.9985 3118761 ChemDiv3_002046 Cc1cccc2c1nc3s/c(=C/c4c[nH]nc4c5ccccc5)/c(=O)n32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M23 mock treatment 0.1247 0.00209 0.12 0.1119 0.00614 0.39 0.365 0.8846 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 M24 mock treatment 0.1183 -0.00431 -0.25 0.1044 -0.00136 -0.09 -0.2401 -0.8996 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N01 compound treatment 0.1364 0.0138 0.81 0.1386 0.0328 2.11 2.0607 0.913 3021358 ChemDiv3_002047 Fc1ccccc1N2C(=O)NC(=O)/C(=C\NCCC3=CCCCC3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N02 compound treatment 0.1229 2.87E-4 0.02 0.1113 0.00554 0.36 0.2633 0.7397 1546469 ChemDiv3_002048 OC(=O)c1ccccc1C(=O)OCCN2CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N03 compound treatment 0.1277 0.00509 0.3 0.1068 0.00104 0.07 0.2575 0.8446 3021361 ChemDiv3_002049 Cn1cnnc1SCC(=O)NCc2cccc(c2)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N04 compound treatment 0.1264 0.00379 0.22 0.1035 -0.00226 -0.15 0.0539 0.2037 1201390 ChemDiv3_002050 CC1C(NC(C(C)C1=O)c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N05 compound treatment 0.1275 0.00489 0.29 0.1199 0.0141 0.91 0.8439 0.8868 1193866 ChemDiv3_002051 OC(=O)c1c2CCCCc2nc3ccc(Br)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N06 compound treatment 0.1047 -0.0179 -1.05 0.1026 -0.00316 -0.2 -0.8842 -0.8287 3118762 ChemDiv3_002052 CC(=O)OC1CCC2C3CCc4cc(OC(=O)C)c(Br)cc4C3CCC12C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N07 compound treatment 0.0982 -0.0244 -1.43 0.0871 -0.0187 -1.2 -1.8565 -0.9962 1701950 ChemDiv3_002053 Fc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N08 compound treatment 0.1191 -0.00351 -0.21 0.1125 0.00674 0.43 0.1606 0.3354 3118763 ChemDiv3_002054 Cn1c(/N=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)nc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N09 compound treatment 0.1185 -0.00411 -0.24 0.1158 0.01 0.64 0.2856 0.4152 3118764 ChemDiv3_002055 Cc1ccc(cc1)C2OCC3(CO2)COC(OC3)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N10 compound treatment 0.1189 -0.00371 -0.22 0.0958 -0.00996 -0.64 -0.6057 -0.8969 3021365 ChemDiv3_002056 Cc1ccc(cc1)S(=O)(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N11 compound treatment 1.3707 1.25 72.98 1.3563 1.25 80.28 108.3721 0.9989 1540197 ChemDiv3_002057 COc1ccc2oc(C)c(C(=O)CSc3ccccc3)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N12 compound treatment 0.099 -0.0236 -1.38 0.0907 -0.0151 -0.97 -1.66 -0.9848 1543540 ChemDiv3_002058 CCCn1c(nc2ccccc12)C(O)c3ccc(cc3)C(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N13 compound treatment 0.1273 0.00469 0.27 0.116 0.0102 0.66 0.6586 0.9248 3118765 ChemDiv3_002059 CC(=O)/N=C(\N)/Nc1nc2ccccc2o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N14 compound treatment 0.1197 -0.00291 -0.17 0.1051 -6.61E-4 -0.04 -0.1505 -0.8571 3021368 ChemDiv3_002060 O=C1OC(OC(=O)C1=Cc2cccs2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N15 compound treatment 0.1296 0.00699 0.41 0.108 0.00224 0.14 0.3905 0.9017 1445360 ChemDiv3_002061 CN1c2ccccc2C(C)(C)C31Cc4cc(NS(=O)(=O)c5ccc(Cl)cc5)ccc4O3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N16 compound treatment 0.1677 0.0451 2.64 0.1392 0.0334 2.15 3.3822 0.9948 3021615 ChemDiv3_002062 COc1cc2CC(C)(C)N/C(=N\N)/c2cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N17 compound treatment 0.1371 0.0145 0.85 0.1089 0.00314 0.2 0.7415 0.8515 3118766 ChemDiv3_002063 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)N(CC=C)C3=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N18 compound treatment 1.0592 0.937 54.77 0.5238 0.418 26.84 57.7025 0.9461 1141689 ChemDiv3_002064 Nc1ccc2nc(NC(=O)C3(CC4CC5CC(C4)C3)C5)sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N19 compound treatment 0.1166 -0.00601 -0.35 0.1005 -0.00526 -0.34 -0.4874 -0.9998 3021663 ChemDiv3_002065 COc1ccc(/N=C/2\CCCc3ccccc3N2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N20 compound treatment 0.1066 -0.016 -0.94 0.0983 -0.00746 -0.48 -1.0008 -0.9515 1293367 ChemDiv3_002066 COC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(OC)cc3)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N21 compound treatment 0.1197 -0.00291 -0.17 0.0954 -0.0104 -0.67 -0.5908 -0.8604 1917815 ChemDiv3_002067 Clc1ccc(CSc2cn3CCCc3n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N22 compound treatment 0.1326 0.00999 0.58 0.1143 0.00854 0.55 0.8005 0.9995 3021666 ChemDiv3_002068 CC(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N23 mock treatment 0.1233 6.87E-4 0.04 0.1157 0.00994 0.64 0.4796 0.7502 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 N24 mock treatment 0.1162 -0.00641 -0.37 0.1064 6.39E-4 0.04 -0.2362 -0.6261 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O01 compound treatment 0.1243 0.00169 0.1 0.1053 -4.61E-4 -0.03 0.0488 0.474 3118767 ChemDiv3_002069 COc1cccc2s/c(=N/C(=O)c3ccccc3)/n(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O02 compound treatment 0.1195 -0.00311 -0.18 0.0985 -0.00726 -0.47 -0.4583 -0.9159 1397032 ChemDiv3_002070 Oc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O03 compound treatment 0.1208 -0.00181 -0.11 0.0957 -0.0101 -0.65 -0.5317 -0.8123 3118768 ChemDiv3_002071 COc1cc(/C=C/C(=O)O)cc(c1OC)S(=O)(=O)N2CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O04 compound treatment 0.1152 -0.00741 -0.43 0.0978 -0.00796 -0.51 -0.6679 -0.9966 3021669 ChemDiv3_002072 O=C(/N=c/1\[nH]c(=O)c2ccccc2s1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O05 compound treatment 0.1164 -0.00621 -0.36 0.1011 -0.00466 -0.3 -0.4685 -0.9954 3118769 ChemDiv3_002073 CN(C)/C(=N/S(=O)(=O)c1cc(C)ccc1C)/c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O06 compound treatment 0.1205 -0.00211 -0.12 0.0898 -0.016 -1.02 -0.8119 -0.7867 3021673 ChemDiv3_002074 COc1ccc(cc1)C(=S)N2CCC(C)CC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O07 compound treatment 0.1196 -0.00301 -0.18 0.0956 -0.0102 -0.65 -0.5858 -0.867 3118916 ChemDiv3_002075 Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N2CCC(CC2)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O08 compound treatment 0.1742 0.0516 3.02 0.1558 0.05 3.21 4.4045 0.9995 3118917 ChemDiv3_002076 O=C/1N(C2=C(CCCC2)C(=O)\C1=C\Nc3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O09 compound treatment 1.48 1.36 79.37 0.8685 0.763 48.96 90.7489 0.9731 1215882 ChemDiv3_002077 NNC(=O)CCn1c(c(c2ccccc2)c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O10 compound treatment 0.1152 -0.00741 -0.43 0.0984 -0.00736 -0.47 -0.6407 -0.9991 1725909 ChemDiv3_002078 CC(=O)Nc1cc(NC(=O)C)c2nc(N)sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O11 compound treatment 0.1114 -0.0112 -0.66 0.0993 -0.00646 -0.41 -0.7569 -0.9756 3020973 ChemDiv3_002079 COc1cc(cc(OC)c1OC)C(=O)NN2CCN(C)CC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O12 compound treatment 2.0072 1.88 110.2 1.6944 1.59 101.98 150.0378 0.9993 1397238 ChemDiv3_002080 COc1cccc(c1)c2nc([nH]c2c3cccc(OC)c3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O13 compound treatment 0.0932 -0.0294 -1.72 0.0842 -0.0216 -1.38 -2.1949 -0.9942 1464925 ChemDiv3_002081 Cc1ccc(cc1)S(=O)(=O)NCC2OCCc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O14 compound treatment 0.0983 -0.0243 -1.42 0.092 -0.0138 -0.88 -1.63 -0.9738 1524063 ChemDiv3_002082 CC1(C)CC(=O)C2=C(C1)Oc3ccccc3C2CC(=O)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O15 compound treatment 1.0762 0.954 55.76 0.5065 0.401 25.73 57.6201 0.9383 1607555 ChemDiv3_002083 CC(C)Oc1ccc(Cc2c(O)nc(SCc3ccccc3)nc2O)cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O16 compound treatment 0.3404 0.218 12.74 0.2306 0.125 8.01 14.672 0.9751 1471552 ChemDiv3_002084 Oc1ccc(NCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O17 compound treatment 0.1096 -0.013 -0.76 0.0969 -0.00886 -0.57 -0.9403 -0.9897 1326920 ChemDiv3_002085 Brc1ccccc1CN2CCN(CC2)C(=O)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O18 compound treatment 0.7878 0.665 38.9 0.4138 0.308 19.77 41.4873 0.9508 3021020 ChemDiv3_002086 Nc1ccc2oc(=O)c(cc2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O19 compound treatment 0.0984 -0.0242 -1.42 0.0903 -0.0155 -0.99 -1.703 -0.9849 1185960 ChemDiv3_002087 CCCCc1nn2c(=O)cc(O)nc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O20 compound treatment 0.1028 -0.0198 -1.16 0.094 -0.0118 -0.76 -1.3531 -0.9785 1185069 ChemDiv3_002088 CSc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O21 compound treatment 0.0923 -0.0303 -1.77 0.0919 -0.0139 -0.89 -1.8826 -0.9492 3021024 ChemDiv3_002089 COc1ccc2c(C)nc(NC(=N)/N=C(\C)/c3ccccc3C(=O)O)nc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O22 compound treatment 0.1095 -0.0131 -0.77 0.0965 -0.00926 -0.59 -0.9626 -0.9921 3442330 ChemDiv3_002090 O=C1C2CC=CCC2C(=O)N1CNc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O23 mock treatment 0.1105 -0.0121 -0.71 0.1 -0.00576 -0.37 -0.7624 -0.9541 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 O24 mock treatment 0.1247 0.00209 0.12 0.1109 0.00514 0.33 0.3196 0.9085 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P01 compound treatment 0.125 0.00239 0.14 0.1121 0.00634 0.41 0.3864 0.8983 3118918 ChemDiv3_002091 CCN(CC)CCN/C=C/1\C(=O)NC(=O)N(C1=O)c2ccccc2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P02 compound treatment 0.1141 -0.00851 -0.5 0.0995 -0.00626 -0.4 -0.6362 -0.9944 1679160 ChemDiv3_002092 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(cc2)N(CC)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P03 compound treatment 0.1025 -0.0201 -1.18 0.1006 -0.00516 -0.33 -1.0659 -0.8724 3118919 ChemDiv3_002093 Fc1ccc(CN2C(=O)c3cccc4cccc2c34)c(Cl)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P04 compound treatment 0.0926 -0.03 -1.76 0.0905 -0.0153 -0.98 -1.9337 -0.9621 3021032 ChemDiv3_002094 CCN(CC)CCSc1nc2ccccc2c(=S)n1c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P05 compound treatment 0.1166 -0.00601 -0.35 0.1075 0.00174 0.11 -0.1697 -0.46 3118920 ChemDiv3_002095 Brc1cccc(/C=C/2\SC(=S)N(CC(=O)NCCc3ccccc3)C2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P06 compound treatment 0.0955 -0.0271 -1.59 0.1012 -0.00456 -0.29 -1.3281 -0.8238 3118921 ChemDiv3_002096 Oc1ccccc1c2nc(no2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P07 compound treatment 0.1055 -0.0171 -1.0 0.0904 -0.0154 -0.99 -1.4049 -1.0 1122737 ChemDiv3_002097 C(c1ccccc1)n2c-3c(CCc4nonc43)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P08 compound treatment 0.142 0.0194 1.13 0.1179 0.0121 0.78 1.3526 0.9833 3118922 ChemDiv3_002098 CCOc1ccc2n(C)c(S)nc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P09 compound treatment 0.0837 -0.0389 -2.28 0.0909 -0.0149 -0.95 -2.2836 -0.9255 1696348 ChemDiv3_002099 Ic1cn(Cc2ccccc2)c(=O)n(Cc3ccccc3)c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P10 compound treatment 0.2128 0.0902 5.27 0.1767 0.0709 4.55 6.9492 0.9973 3021064 ChemDiv3_002100 C=CCN1C(=O)/C(=C/2\SC(=NC2=O)N3CCCCC3)/c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P11 compound treatment 0.1159 -0.00671 -0.39 0.1023 -0.00346 -0.22 -0.4347 -0.9637 1341945 ChemDiv3_002101 CC(=O)Oc1ccc(cc1)C(=O)N(C(=O)c2ccc(OC(=O)C)cc2)c3cc(C)ccn3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P12 compound treatment 0.0903 -0.0323 -1.89 0.0802 -0.0256 -1.64 -2.4964 -0.9975 1706099 ChemDiv3_002102 Brc1ccc(CNc2ccc3n(cnc3c2)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P13 compound treatment 0.0975 -0.0251 -1.47 0.093 -0.0128 -0.82 -1.6177 -0.962 3118923 ChemDiv3_002103 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P14 compound treatment 0.1136 -0.00901 -0.53 0.1023 -0.00346 -0.22 -0.5298 -0.9263 3118924 ChemDiv3_002104 Brc1cccc(c1)c2ccc(C=C3C(=O)OC(OC3=O)c4ccccc4)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P15 compound treatment 1.0523 0.93 54.36 0.7027 0.597 38.32 65.538 0.9853 1477399 ChemDiv3_002105 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1Sc3nc4ccccc4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P16 compound treatment 0.1573 0.0347 2.03 0.1465 0.0407 2.62 3.2835 0.9921 3118925 ChemDiv3_002106 CCOC(=O)/C(=N\O)/C1=NC2(CCCC2)Cc3cc(OC)c(OC)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P17 compound treatment 0.1035 -0.0191 -1.12 0.1001 -0.00566 -0.36 -1.0473 -0.8911 3021069 ChemDiv3_002107 Fc1ccccc1CNn2c(nc3ccccc3c2=O)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P18 compound treatment 0.0956 -0.027 -1.58 0.0866 -0.0192 -1.23 -1.9867 -0.9924 1607792 ChemDiv3_002108 Cc1nc2ccccc2c(=O)n1NCc3cccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P19 compound treatment 0.0933 -0.0293 -1.71 0.0938 -0.012 -0.77 -1.755 -0.9344 3021070 ChemDiv3_002109 COc1ccc(CC/N=C\2/CCc3ccccc3N2)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P20 compound treatment 0.1424 0.0198 1.16 0.1262 0.0204 1.31 1.7459 0.998 1449139 ChemDiv3_002110 CCC1CCCCN1Cc2c(O)ccc3cc(c4nc5ccccc5[nH]4)c(=O)oc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P21 compound treatment 0.1073 -0.0153 -0.9 0.0944 -0.0114 -0.73 -1.1489 -0.9948 3118926 ChemDiv3_002111 FC(F)(F)c1cccc(CNC=C2C(=O)CC(CC2=O)c3ccccc3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P22 compound treatment 0.1192 -0.00341 -0.2 0.1145 0.00874 0.56 0.2556 0.4292 1566538 ChemDiv3_002112 Cc1c(C)c2ccccc2n1CC(O)CNC3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P23 mock treatment 0.1115 -0.0111 -0.65 0.1003 -0.00546 -0.35 -0.7074 -0.9581 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2006 P24 mock treatment 0.1193 -0.00331 -0.19 0.0988 -0.00696 -0.45 -0.453 -0.93 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A01 compound treatment 0.3306 0.22 12.87 0.3044 0.2 12.81 18.1627 1.0 1286976 ChemDiv3_003169 COc1ccc(cc1)n2c(NN)nc3sc4CCCc4c3c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A02 compound treatment 0.1128 0.00232 0.14 0.0968 -0.00799 -0.51 -0.2666 -0.5023 1560637 ChemDiv3_003170 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)C)S(=O)(=O)c3ccc4ccccc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A03 compound treatment 0.0911 -0.0194 -1.13 0.0995 -0.00529 -0.34 -1.0413 -0.8804 3119379 ChemDiv3_003171 CCN(CC)S(=O)(=O)c1ccc(cc1)c2cs/c(=N\c3ccc(C)cc3)/n2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A04 compound treatment 0.1174 0.00692 0.4 0.114 0.00921 0.59 0.7044 0.983 1585858 ChemDiv3_003172 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)NC(=S)N4CCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A05 compound treatment 0.066 -0.0445 -2.6 0.0749 -0.0299 -1.92 -3.1958 -0.9888 1866874 ChemDiv3_003173 CN(CC(O)Cn1c2ccccc2c3ccccc13)S(=O)(=O)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A06 compound treatment 0.1176 0.00712 0.42 0.1021 -0.00269 -0.17 0.1725 0.3824 1618410 ChemDiv3_003174 CC1(C)Cc2c(CO1)sc3nc(NN)n(Cc4ccccc4)c(=O)c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A07 compound treatment 1.1364 1.03 59.99 0.2909 0.186 11.95 50.8685 0.8316 1669656 ChemDiv3_003175 C(NC1CCCc2c1[nH]c3ccc(cc23)c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A08 compound treatment 0.3003 0.19 11.1 0.2473 0.143 9.15 14.3179 0.9954 3023072 ChemDiv3_003176 Cc1cc(NC2CCCCC2)nc(NCc3ccccc3)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A09 compound treatment 0.0656 -0.0449 -2.62 0.0628 -0.042 -2.7 -3.7616 -0.9999 1313123 ChemDiv3_003177 Clc1ccccc1C(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A10 compound treatment 0.1048 -0.00568 -0.33 0.1049 1.09E-4 0.01 -0.2297 -0.692 1391391 ChemDiv3_003178 O=C(CN1C(=O)c2ccccc2C1=O)N(c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A11 compound treatment 0.1581 0.0476 2.78 0.064 -0.0408 -2.62 0.1176 0.0308 1356650 ChemDiv3_003179 Fc1ccccc1Nc2nc(NCc3ccccc3)c4ccccc4n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A12 compound treatment 1.8527 1.74 101.88 1.801 1.7 108.89 149.0343 0.9994 3119380 ChemDiv3_003180 COc1ccc(/C=C/2\SC(=S)N(CC3CCCO3)C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A13 compound treatment 0.1005 -0.00997 -0.58 0.089 -0.0158 -1.01 -1.1292 -0.9656 1433370 ChemDiv3_003181 Cc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A14 compound treatment 0.0998 -0.0107 -0.62 0.0926 -0.0122 -0.78 -0.9948 -0.9937 1026172 ChemDiv3_003182 NC(=N)Nc1nc2ccccc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A15 compound treatment 0.2163 0.106 6.19 0.1818 0.077 4.94 7.8714 0.9938 3119381 ChemDiv3_003183 CC(=O)Nc1c(O)[nH]c2ccc(C)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A16 compound treatment 0.1949 0.0844 4.94 0.1276 0.0228 1.46 4.5262 0.879 1236383 ChemDiv3_003184 Fc1ccccc1C(=O)n2c3CCCCc3c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A17 compound treatment 0.1043 -0.00617 -0.36 0.0945 -0.0103 -0.66 -0.7224 -0.9596 3023073 ChemDiv3_003185 CCSc1nc2ccccc2n1C(=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A18 compound treatment 0.1031 -0.00738 -0.43 0.0867 -0.0181 -1.16 -1.1261 -0.909 3119528 ChemDiv3_003186 CCC(N1C(=O)c2ccccc2C1=O)C(=O)N3c4ccccc4Sc5ccc(cc35)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A19 compound treatment 0.0928 -0.0177 -1.03 0.0872 -0.0176 -1.13 -1.5293 -0.999 1545724 ChemDiv3_003187 COc1ccc(cc1)C2N(CCN2C(=O)c3ccc(C)cc3)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A20 compound treatment 0.1009 -0.00958 -0.56 0.0989 -0.00589 -0.38 -0.6633 -0.9817 3119529 ChemDiv3_003188 Cc1cc(C)c(C#N)c(SCc2ccccc2)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A21 compound treatment 0.093 -0.0175 -1.02 0.0896 -0.0152 -0.98 -1.4121 -0.9997 1360295 ChemDiv3_003189 CCCC(=O)Oc1ccc(cc1)N(C(=O)CCC)S(=O)(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A22 compound treatment 0.0878 -0.0227 -1.33 0.0835 -0.0213 -1.37 -1.904 -0.9999 1447802 ChemDiv3_003190 Fc1ccc(cc1)C(=O)N2c3ccccc3C=Cc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A23 mock treatment 0.1052 -0.00528 -0.31 0.094 -0.0108 -0.69 -0.7079 -0.9336 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 A24 mock treatment 0.1082 -0.00228 -0.13 0.0968 -0.00799 -0.51 -0.4568 -0.862 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B01 compound treatment 0.1158 0.00532 0.31 0.1105 0.00571 0.37 0.4793 0.9967 3119530 ChemDiv3_003191 CC1C=CCC2C1C(=O)N(C2=O)c3cccc(Cl)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B02 compound treatment 0.0852 -0.0253 -1.48 0.07 -0.0348 -2.23 -2.6243 -0.9799 3119531 ChemDiv3_003192 Nc1nc(SC/C=C/c2ccccc2)nc3sc4CCCCc4c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B03 compound treatment 0.1138 0.00332 0.19 0.1213 0.0165 1.06 0.8869 0.8231 1464526 ChemDiv3_003193 CCOC(=O)c1c(NC(=O)c2ccco2)sc3C(=O)CCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B04 compound treatment 0.1132 0.00272 0.16 0.1069 0.00211 0.14 0.2084 0.9967 3119532 ChemDiv3_003194 CCOC(=O)c1c(C)oc-2c1/C(=C/NCCC3=CCCCC3)/C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B05 compound treatment 1.3557 1.25 72.82 1.3042 1.2 77.0 105.9329 0.9996 3119533 ChemDiv3_003195 OC(=O)CCN1C(=O)/C(=C/c2ccccn2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B06 compound treatment 0.0947 -0.0158 -0.92 0.0885 -0.0163 -1.05 -1.3918 -0.998 3119534 ChemDiv3_003196 CCOC(=O)C1=CC(=C2C(=O)NC(=O)NC2=O)c3ccccc3O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B07 compound treatment 1.1728 1.06 62.12 0.181 0.0762 4.89 47.3849 0.7604 3023099 ChemDiv3_003197 FC(F)(F)c1ccccc1NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)/SC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B08 compound treatment 0.9697 0.859 50.24 0.2922 0.187 12.03 44.0347 0.8523 1219353 ChemDiv3_003198 O=C(CSC1=C(C#N)C(CC(=O)N1)c2ccccc2)Nc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B09 compound treatment 0.1063 -0.00417 -0.24 0.0968 -0.00799 -0.51 -0.5353 -0.9424 3023100 ChemDiv3_003199 CN(Cc1ccccc1)C(=S)NC(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B10 compound treatment 0.2033 0.0928 5.43 0.1549 0.0501 3.22 6.1128 0.9688 3119535 ChemDiv3_003200 Cc1[nH]c2ccccc2c1C(Nc3cccc(c3)C(F)(F)F)c4ccccn4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B11 compound treatment 0.1164 0.00592 0.35 0.1038 -9.91E-4 -0.06 0.2 0.5678 1069911 ChemDiv3_003201 Cc1ccc(cc1)S(=O)(=O)N2CN3CN(CN(C2)C3)S(=O)(=O)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B12 compound treatment 0.307 0.197 11.49 0.2553 0.151 9.66 14.9581 0.9963 1300854 ChemDiv3_003202 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc4sc(C)nc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B13 compound treatment 0.1967 0.0862 5.04 0.1974 0.0926 5.95 7.7691 0.9966 1562840 ChemDiv3_003203 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)Cc2c[nH]c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B14 compound treatment 0.149 0.0385 2.25 0.1264 0.0216 1.39 2.5739 0.9729 3119536 ChemDiv3_003204 CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c3ccccc3O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B15 compound treatment 1.808 1.7 99.26 1.414 1.31 84.04 129.6189 0.9966 1519780 ChemDiv3_003205 NS(=O)(=O)c1ccc(NC(=O)C2CCCNC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B16 compound treatment 0.0974 -0.0131 -0.76 0.0945 -0.0103 -0.66 -1.0078 -0.9974 1286586 ChemDiv3_003206 CCOC(=O)c1c(oc2ccc(OCc3ccc(cc3)C(=O)OC)cc12)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B17 compound treatment 0.0972 -0.0133 -0.78 0.1044 -3.91E-4 -0.03 -0.5666 -0.7296 1529438 ChemDiv3_003207 CCc1ccc(cc1)n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B18 compound treatment 0.0939 -0.0166 -0.97 0.0894 -0.0154 -0.99 -1.384 -1.0 3119537 ChemDiv3_003208 CCc1nnc2c3c(c(C)sc3ncn12)c4ccc(F)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B19 compound treatment 0.1089 -0.00158 -0.09 0.102 -0.00279 -0.18 -0.1918 -0.9522 3119538 ChemDiv3_003209 CC1=CCC2(C(C1)c3ccc(Br)cc3)C(=O)OC(C)(C)OC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B20 compound treatment 0.1065 -0.00398 -0.23 0.1075 0.00271 0.17 -0.0414 -0.1425 3023101 ChemDiv3_003210 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5ccco5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B21 compound treatment 0.0654 -0.0451 -2.64 0.0716 -0.0332 -2.13 -3.3704 -0.9944 3119539 ChemDiv3_003211 Clc1ccc(OCCn2c(NC(=S)Nc3ccccc3)nc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B22 compound treatment 0.0915 -0.019 -1.11 0.0836 -0.0212 -1.36 -1.7465 -0.9949 3023102 ChemDiv3_003212 CCOC(=O)N1CCN(CC1)C(=O)/C(=C/c2ccccc2Cl)/c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B23 mock treatment 0.1049 -0.00558 -0.33 0.0928 -0.012 -0.77 -0.7748 -0.9269 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 B24 mock treatment 0.1022 -0.00827 -0.48 0.0955 -0.00929 -0.6 -0.7639 -0.9946 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C01 compound treatment 0.0991 -0.0114 -0.67 0.0859 -0.0189 -1.21 -1.3278 -0.96 3119540 ChemDiv3_003213 CCC1(CN(CC2(CC)CN(C1)S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C02 compound treatment 0.1307 0.0202 1.18 0.1449 0.0401 2.57 2.657 0.9377 1175485 ChemDiv3_003214 CCOC(=O)c1c(oc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc12)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C03 compound treatment 0.1022 -0.00827 -0.48 0.0998 -0.00499 -0.32 -0.5687 -0.98 3023103 ChemDiv3_003215 CCOc1ccc(/N=c/2\scc(c3ccc(Cl)s3)n2C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C04 compound treatment 0.2412 0.131 7.64 0.2834 0.179 11.47 13.5129 0.9806 3023104 ChemDiv3_003216 O=C1c2ccccc2C(=Cc3cccs3)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C05 compound treatment 0.1023 -0.00818 -0.48 0.1003 -0.00449 -0.29 -0.5419 -0.9707 3119541 ChemDiv3_003217 CC1=C(C(NC(=O)N1)c2ccc(C)cc2)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C06 compound treatment 0.7736 0.663 38.78 0.3453 0.241 15.44 38.3367 0.9185 1374480 ChemDiv3_003218 CCNC(=S)Nc1sc2COC(C)(C)Cc2c1C(=O)OCC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C07 compound treatment 0.662 0.552 32.25 0.74 0.635 40.78 51.6387 0.9933 1491281 ChemDiv3_003219 CCNC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C08 compound treatment 0.1271 0.0166 0.97 0.1265 0.0217 1.39 1.6729 0.9845 3023105 ChemDiv3_003220 Cc1cc(OCC=C)nc(n1)N2CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C09 compound treatment 0.099 -0.0115 -0.67 0.089 -0.0158 -1.01 -1.1913 -0.9799 1399234 ChemDiv3_003221 CCc1ccc2oc(nc2c1)c3ccc(NC(=O)c4ccccc4)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C10 compound treatment 0.1517 0.0412 2.41 0.1391 0.0343 2.2 3.262 0.999 1371725 ChemDiv3_003222 O=P(CN(CC1CCCO1)Cc2cccs2)(c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C11 compound treatment 0.1046 -0.00588 -0.34 0.086 -0.0188 -1.21 -1.0959 -0.8737 3023106 ChemDiv3_003223 CCOC(=O)c1cnn(c1N)c2ncnc3sc4CCCCc4c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C12 compound treatment 2.0672 1.96 114.42 2.0389 1.93 124.16 168.7025 0.9992 3119542 ChemDiv3_003224 O=C/1N(CC2CCCO2)C(=S)S\C1=C/C3CCC=CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C13 compound treatment 0.0894 -0.0211 -1.23 0.0793 -0.0255 -1.64 -2.0285 -0.9902 1425019 ChemDiv3_003225 COc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C14 compound treatment 0.1138 0.00332 0.19 0.103 -0.00179 -0.11 0.0562 0.2488 3119543 ChemDiv3_003226 CC1CC(C)(C)N(C(=O)c2ccccc2F)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C15 compound treatment 0.0999 -0.0106 -0.62 0.0799 -0.0249 -1.6 -1.5671 -0.9147 3023107 ChemDiv3_003227 CCOC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C16 compound treatment 0.1134 0.00293 0.17 0.1024 -0.00239 -0.15 0.0124 0.0541 3119544 ChemDiv3_003228 CCOC(=O)C1=CS/C(=C\2/C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccc(OCC)cc23)/S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C17 compound treatment 0.1235 0.013 0.76 0.1158 0.011 0.71 1.0383 0.9993 1029312 ChemDiv3_003229 OC(=O)c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C18 compound treatment 0.1133 0.00282 0.17 0.0986 -0.00619 -0.4 -0.1642 -0.3815 3119545 ChemDiv3_003230 Cc1ccc(cc1)C(=O)N2CCc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C19 compound treatment 0.2065 0.096 5.62 0.1985 0.0937 6.02 8.2242 0.9994 3119546 ChemDiv3_003231 CC(C)CCSc1nc(N)c2c3C(C)CCCc3sc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C20 compound treatment 0.0992 -0.0113 -0.66 0.0878 -0.017 -1.09 -1.2375 -0.9709 3023108 ChemDiv3_003232 CSc1nc(cc(c2cccs2)c1C#N)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C21 compound treatment 0.1485 0.038 2.22 0.1019 -0.00289 -0.19 1.4411 0.6459 3023109 ChemDiv3_003233 Cc1ccc(cc1)S(=O)(=O)N=C2C=CC(=O)C=C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C22 compound treatment 0.1154 0.00492 0.29 0.1001 -0.00469 -0.3 -0.0093 -0.0223 1523680 ChemDiv3_003234 CN1C2CCC1C=C(C2)N(C(=O)c3ccc(Cl)cc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C23 mock treatment 0.1081 -0.00237 -0.14 0.1038 -9.91E-4 -0.06 -0.1432 -0.9373 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 C24 mock treatment 0.1054 -0.00508 -0.3 0.1102 0.00541 0.35 0.0357 0.0782 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D01 compound treatment 0.2166 0.106 6.21 0.1557 0.0509 3.27 6.699 0.9551 1419514 ChemDiv3_003235 Brc1ccc(cc1)C(=O)COC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D02 compound treatment 0.1272 0.0167 0.98 0.1082 0.00341 0.22 0.8463 0.8445 1537888 ChemDiv3_003236 CCCn1c(N)nc2n(C)c(=O)n(C)c(=O)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D03 compound treatment 0.6348 0.524 30.66 0.4018 0.297 19.07 35.1622 0.9739 3119547 ChemDiv3_003237 CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D04 compound treatment 0.0717 -0.0388 -2.27 0.0718 -0.033 -2.12 -3.1008 -0.9994 3119682 ChemDiv3_003238 CCOC(=O)c1c(C)oc-2c1/C(=C/NCCc3c[nH]c4ccccc34)/C(=O)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D05 compound treatment 0.0995 -0.011 -0.64 0.0941 -0.0107 -0.69 -0.9391 -0.9994 1526203 ChemDiv3_003239 Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D06 compound treatment 0.1458 0.0353 2.07 0.1373 0.0325 2.09 2.9363 1.0 1546958 ChemDiv3_003240 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCCc4ccc(OC)c(OC)c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D07 compound treatment 0.1178 0.00732 0.43 0.1136 0.00881 0.57 0.7028 0.9906 3023138 ChemDiv3_003241 CCOC(=O)C1=C(NC(=O)c2ccco2)Oc3ccc4ccccc4c3C1c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D08 compound treatment 0.2083 0.0978 5.72 0.1478 0.043 2.76 5.9972 0.9442 1685642 ChemDiv3_003242 Cc1ccccc1NC(=O)CSC2=C(C#N)C(C3=C(CCCC3=O)N2)c4ccccc4C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D09 compound treatment 0.1099 -5.75E-4 -0.03 0.0954 -0.00939 -0.6 -0.45 -0.7454 3023139 ChemDiv3_003243 S=C(NCCCN1CCOCC1)N(Cc2ccccc2)Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D10 compound treatment 0.2478 0.137 8.03 0.1632 0.0584 3.75 8.3296 0.9399 3119683 ChemDiv3_003244 Cc1[nH]c2ccccc2c1C(Nc3ccccc3C(F)(F)F)c4ccccn4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D11 compound treatment 0.1018 -0.00868 -0.51 0.0974 -0.00739 -0.47 -0.6942 -0.9994 1631606 ChemDiv3_003245 CCOc1ccc(cc1)C(=O)n2cnc3cc(C)c(C)cc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D12 compound treatment 0.1304 0.0199 1.17 0.1409 0.0361 2.32 2.463 0.9493 1137693 ChemDiv3_003246 CCN1C(=O)c2cccc3c(NC(=O)c4ccc(cc4)S(=O)(=O)N5CCCCC5C)ccc1c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D13 compound treatment 0.1292 0.0187 1.09 0.1212 0.0164 1.05 1.5191 0.9998 1575379 ChemDiv3_003247 O=C(CCCN1C(=O)c2ccccc2C1=O)n3ccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D14 compound treatment 0.1037 -0.00677 -0.4 0.1205 0.0157 1.01 0.433 0.3996 1720106 ChemDiv3_003248 Cc1nn(C(=O)C2CCCN2S(=O)(=O)c3ccccc3)c(C)c1Sc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D15 compound treatment 0.0836 -0.0269 -1.57 0.0758 -0.029 -1.86 -2.4272 -0.9965 3119684 ChemDiv3_003249 CC(Cc1c[nH]c2ccccc12)N(Cc3ccccc3)Cc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D16 compound treatment 0.0968 -0.0137 -0.8 0.0923 -0.0125 -0.8 -1.1324 -1.0 3023140 ChemDiv3_003250 Brc1ccc(cc1)N2Cc3ccccc3C2=N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D17 compound treatment 0.1364 0.0259 1.52 0.1055 7.09E-4 0.05 1.1042 0.728 3119685 ChemDiv3_003251 CC1(C)CC(=O)C(=CNn2cnc3ccccc3c2=O)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D18 compound treatment 0.1033 -0.00718 -0.42 0.1093 0.00451 0.29 -0.092 -0.1805 3023141 ChemDiv3_003252 Cc1ccc(SCc2cn3cccnc3n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D19 compound treatment 0.1126 0.00213 0.12 0.1024 -0.00239 -0.15 -0.0207 -0.1046 3023142 ChemDiv3_003253 CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D20 compound treatment 0.0958 -0.0147 -0.86 0.0913 -0.0135 -0.87 -1.2192 -1.0 1469730 ChemDiv3_003254 O=C1CC(c2ccccc2)c3c(N1)ccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D21 compound treatment 0.0582 -0.0523 -3.06 0.056 -0.0488 -3.13 -4.3762 -0.9999 3119686 ChemDiv3_003255 Clc1ccc(Cn2c(NC(=S)Nc3ccccc3)nc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D22 compound treatment 0.1132 0.00272 0.16 0.0959 -0.00889 -0.57 -0.2909 -0.4909 3023143 ChemDiv3_003256 COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c3ccc(OC)cc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D23 mock treatment 0.1179 0.00743 0.43 0.1 -0.00479 -0.31 0.0896 0.1683 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 D24 mock treatment 0.1161 0.00562 0.33 0.114 0.00921 0.59 0.6506 0.9617 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E01 compound treatment 0.0969 -0.0136 -0.79 0.0976 -0.00719 -0.46 -0.8877 -0.9667 1562483 ChemDiv3_003257 CCSc1nc2sc3CCCc3c2c(=O)n1CCc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E02 compound treatment 0.1672 0.0567 3.32 0.152 0.0472 3.03 4.4885 0.999 3119687 ChemDiv3_003258 OC(=O)c1cccc(c1)S(=O)(=O)/N=C\2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E03 compound treatment 0.1121 0.00162 0.1 0.1057 9.09E-4 0.06 0.1085 0.9726 3023144 ChemDiv3_003259 COC(=O)CSc1nc(C)c(Br)c(O)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E04 compound treatment 0.147 0.0365 2.14 0.1365 0.0317 2.04 2.9496 0.9997 1316178 ChemDiv3_003260 CC1(C)CC(=O)C2=C(C1)C(Nc3ccc4ccccc4c23)c5cccnc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E05 compound treatment 0.1114 9.25E-4 0.05 0.115 0.0102 0.66 0.5017 0.7629 1294879 ChemDiv3_003261 COc1ccc(cc1OC)C2NC(=O)NC(=C2C(=O)c3ccccc3)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E06 compound treatment 0.1103 -1.75E-4 -0.01 0.1081 0.00331 0.21 0.143 0.6723 3119688 ChemDiv3_003262 C(CC1OCCCO1)Sc2nnc(o2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E07 compound treatment 0.1141 0.00362 0.21 0.104 -7.91E-4 -0.05 0.114 0.523 1321422 ChemDiv3_003263 Cc1ccc2n(C)c3C(CCCc3c2c1)C(=O)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E08 compound treatment 0.0926 -0.0179 -1.05 0.082 -0.0228 -1.46 -1.7736 -0.9864 1409750 ChemDiv3_003264 O=C1CC(c2csc(n2)c3ccccc3)C4(CCCCC4)O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E09 compound treatment 1.9028 1.79 104.81 1.9039 1.8 115.49 155.7767 0.9988 1852910 ChemDiv3_003265 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccccc3)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E10 compound treatment 0.0977 -0.0128 -0.75 0.0989 -0.00589 -0.38 -0.7956 -0.9502 3119689 ChemDiv3_003266 O=c1c(/C=N/CCc2ccccc2)c(NCCc3ccccc3)nc4ccccn14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E11 compound treatment 1.0911 0.981 57.34 0.4762 0.371 23.84 57.4067 0.9244 3023145 ChemDiv3_003267 CCc1cc2c(SCC(=O)c3ccc(Br)cc3)ncnc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E12 compound treatment 0.1179 0.00743 0.43 0.106 0.00121 0.08 0.3619 0.8205 1550911 ChemDiv3_003268 Cc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E13 compound treatment 0.0942 -0.0163 -0.95 0.0883 -0.0165 -1.06 -1.4215 -0.9986 1203438 ChemDiv3_003269 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc3OCCOc3c2)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E14 compound treatment 0.1219 0.0114 0.67 0.1051 3.09E-4 0.02 0.4865 0.7278 3119690 ChemDiv3_003270 CC1(C)CC(C)(c2ccccc2)c3ccccc3N1C(=O)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E15 compound treatment 0.1189 0.00843 0.49 0.1127 0.00791 0.51 0.7074 0.9999 3119691 ChemDiv3_003271 CCOc1ccc(cc1C)C(=O)C2=C(O)C(=O)N(CCN(CC)CC)C2c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E16 compound treatment 0.1378 0.0273 1.6 0.112 0.00721 0.46 1.4571 0.8759 3023146 ChemDiv3_003272 N/C(=N\C(=O)Nc1ccc(Cl)c(Cl)c1)/Nc2nc3ccccc3o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E17 compound treatment 0.0996 -0.0109 -0.64 0.0972 -0.00759 -0.49 -0.7942 -0.9914 3119692 ChemDiv3_003273 COc1ccc(cc1)C2(CNC(=O)C(c3ccccc3)c4ccccc4)CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E18 compound treatment 1.1465 1.04 60.58 1.0603 0.956 61.34 86.2114 1.0 3023147 ChemDiv3_003274 Cc1c(C)c2ccccc2n1C(=O)CSc3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E19 compound treatment 1.0332 0.923 53.96 0.4302 0.325 20.89 52.9246 0.9147 3119693 ChemDiv3_003275 Brc1ccc(CN2C(=O)N/C(=C/c3c[nH]c4ccc(Br)cc34)/C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E20 compound treatment 0.1139 0.00343 0.2 0.1022 -0.00259 -0.17 0.024 0.0923 3023148 ChemDiv3_003276 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2cccs2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E21 compound treatment 0.2092 0.0987 5.77 0.2308 0.126 8.09 9.8021 0.9863 1153257 ChemDiv3_003277 CCCc1oc2c(cc(NS(=O)(=O)c3ccc(CC)cc3)c4ccccc24)c1C(=O)OCC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E22 compound treatment 0.1156 0.00512 0.3 0.0997 -0.00509 -0.33 -0.0192 -0.0432 1596083 ChemDiv3_003278 OCCNc1ccc2ccccc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E23 mock treatment 0.1159 0.00543 0.32 0.104 -7.91E-4 -0.05 0.1884 0.5865 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 E24 mock treatment 0.1264 0.0159 0.93 0.1141 0.00931 0.6 1.0811 0.977 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F01 compound treatment 0.1149 0.00443 0.26 0.1099 0.00511 0.33 0.4149 0.9931 1378106 ChemDiv3_003279 Cc1cccc(Oc2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4(C)C3=O)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F02 compound treatment 0.0888 -0.0217 -1.27 0.0853 -0.0195 -1.25 -1.781 -1.0 1397787 ChemDiv3_003280 COc1ccc(cc1)c2nc(c(SC)[nH]2)S(=O)(=O)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F03 compound treatment 0.202 0.0915 5.35 0.1836 0.0788 5.06 7.3618 0.9996 3119694 ChemDiv3_003281 OC(=O)c1cccc(c1)c2ccc(/C=c\3/sc4nc5ccccc5n4c3=O)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F04 compound treatment 0.1652 0.0547 3.2 0.1414 0.0366 2.35 3.9246 0.9885 3023149 ChemDiv3_003282 CCOC(=O)c1c(C)oc-2c1/C(=C/NC(C)c3ccccc3)/C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F05 compound treatment 0.1079 -0.00258 -0.15 0.1061 0.00131 0.08 -0.047 -0.2728 1703292 ChemDiv3_003283 Cc1cccc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F06 compound treatment 0.1108 3.25E-4 0.02 0.1085 0.00371 0.24 0.1818 0.7611 1582822 ChemDiv3_003284 Fc1ccccc1c2nc(C#N)c(NCC3CCCO3)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F07 compound treatment 0.1499 0.0394 2.31 0.1162 0.0114 0.73 2.1481 0.888 1065799 ChemDiv3_003285 S=C(Nc1ccccc1)N(Cc2ccccc2)Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F08 compound treatment 0.1127 0.00222 0.13 0.1023 -0.00249 -0.16 -0.0211 -0.1021 3023184 ChemDiv3_003286 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)/N=c/2\sc3cc(ccc3n2C)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F09 compound treatment 0.1028 -0.00768 -0.45 0.1026 -0.00219 -0.14 -0.4168 -0.8862 3119695 ChemDiv3_003287 CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F10 compound treatment 0.1078 -0.00267 -0.16 0.1017 -0.00309 -0.2 -0.2509 -0.9931 3023185 ChemDiv3_003288 CCc1ccc(NC(=O)CC(NCc2ccccc2)C(=O)O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F11 compound treatment 0.0941 -0.0164 -0.96 0.0904 -0.0144 -0.92 -1.3303 -0.9998 3119854 ChemDiv3_003289 C(c1ccccc1)n2c-3c(CCOc4ccccc34)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F12 compound treatment 0.4286 0.318 18.6 0.2195 0.115 7.36 18.361 0.9177 1658105 ChemDiv3_003290 CC1CCCN(C1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccccc3c4nc5ccccc5[nH]4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F13 compound treatment 0.1039 -0.00658 -0.38 0.1228 0.018 1.16 0.5456 0.4478 1261842 ChemDiv3_003291 COc1ccc(cc1)C(=O)O[C@H](C2CC3CCN2CC3C=C)c4ccnc5ccccc45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F14 compound treatment 0.1067 -0.00378 -0.22 0.1138 0.00901 0.58 0.2529 0.4085 1569329 ChemDiv3_003292 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)n3nc(C)cc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F15 compound treatment 1.0391 0.929 54.3 0.2099 0.105 6.75 43.1685 0.7889 3119855 ChemDiv3_003293 Brc1ccc(NC(=O)C2CC(=O)N(/C(=N/c3ccccc3)/S2)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F16 compound treatment 0.1154 0.00492 0.29 0.1106 0.00581 0.37 0.4673 0.9918 1411088 ChemDiv3_003294 CCN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F17 compound treatment 0.1557 0.0452 2.64 0.1372 0.0324 2.08 3.3411 0.993 3023186 ChemDiv3_003295 CNC=C1C(=O)c2ccccc2C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F18 compound treatment 0.1042 -0.00628 -0.37 0.1042 -5.91E-4 -0.04 -0.2863 -0.776 1692589 ChemDiv3_003296 C(Sc1nc2ccccc2s1)c3cn4cccnc4n3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F19 compound treatment 0.1203 0.00983 0.57 0.0985 -0.00629 -0.4 0.1207 0.1719 3023187 ChemDiv3_003297 COc1ccc(cc1)c2noc(n2)c3cccc(F)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F20 compound treatment 0.1108 3.25E-4 0.02 0.1068 0.00201 0.13 0.1046 0.8026 1402907 ChemDiv3_003298 ON1C(Nc2ccccc2C1=O)c3cccc(O)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F21 compound treatment 0.1021 -0.00838 -0.49 0.0946 -0.0102 -0.65 -0.8089 -0.9898 1260345 ChemDiv3_003299 Cn1c(=O)n(CCOc2ccccc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F22 compound treatment 0.1155 0.00503 0.29 0.1108 0.00601 0.39 0.4806 0.991 3119856 ChemDiv3_003300 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NC2CC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F23 mock treatment 0.1049 -0.00558 -0.33 0.1012 -0.00359 -0.23 -0.3935 -0.9856 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 F24 mock treatment 0.1075 -0.00298 -0.17 0.1065 0.00171 0.11 -0.0454 -0.2208 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G01 compound treatment 0.0957 -0.0148 -0.86 0.091 -0.0138 -0.89 -1.2369 -0.9999 3119857 ChemDiv3_003301 O=S(=O)(N1CCCC1)c2ccc(cc2)c3cs/c(=N\c4ccccc4)/n3CCc5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G02 compound treatment 0.1173 0.00683 0.4 0.0995 -0.00529 -0.34 0.042 0.0802 3023188 ChemDiv3_003302 CC1(C)Cc2c(ccc3ccccc23)C(=N1)NCCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G03 compound treatment 0.1208 0.0103 0.6 0.0933 -0.0115 -0.74 -0.0947 -0.0993 3119858 ChemDiv3_003303 CN(C)c1nc(SCCOC(=O)COc2ccc(Cl)cc2Cl)nc(n1)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G04 compound treatment 0.1146 0.00412 0.24 0.1047 -9.06E-5 -0.01 0.1664 0.6899 1481926 ChemDiv3_003304 O=CNC1c2ccccc2Oc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G05 compound treatment 0.1348 0.0243 1.42 0.1143 0.00951 0.61 1.4375 0.9287 1448737 ChemDiv3_003305 OC(=O)CCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G06 compound treatment 0.1105 2.5E-5 0.0 0.0909 -0.0139 -0.89 -0.6295 -0.7059 1566191 ChemDiv3_003306 CCC1C(NC(CC1(O)c2ccc(F)cc2)c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G07 compound treatment 0.1022 -0.00827 -0.48 0.1029 -0.00189 -0.12 -0.428 -0.8579 1652661 ChemDiv3_003307 CCN1CCn2c3C1CCCc3c4cc(Cl)ccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G08 compound treatment 0.1148 0.00432 0.25 0.1098 0.00501 0.32 0.4062 0.9929 1433683 ChemDiv3_003308 CC1(C)CC(=O)c2c(coc2C1)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G09 compound treatment 1.6729 1.56 91.36 1.8215 1.72 110.2 142.5303 0.9957 1852959 ChemDiv3_003309 CCc1ccc(cc1)C2C(=C(N)N(N3CCOCC3)C4=C2C(=O)CC(C)(C)C4)C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G10 compound treatment 0.1502 0.0397 2.32 0.1184 0.0136 0.87 2.2603 0.9108 3119859 ChemDiv3_003310 CC(C)CN1C(=O)/C(=C/C=C/c2ccccc2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G11 compound treatment 0.1152 0.00472 0.28 0.1195 0.0147 0.94 0.8631 0.8772 3023189 ChemDiv3_003311 Nc1nnnn1/N=C/c2ccc(o2)c3ccc4C(=O)OCc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G12 compound treatment 0.1174 0.00692 0.4 0.1039 -8.91E-4 -0.06 0.2459 0.6013 1159102 ChemDiv3_003312 CCOc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G13 compound treatment 0.0941 -0.0164 -0.96 0.1008 -0.00399 -0.26 -0.8582 -0.8658 3023190 ChemDiv3_003313 CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G14 compound treatment 0.0747 -0.0358 -2.09 0.0718 -0.033 -2.12 -2.9768 -1.0 3119860 ChemDiv3_003314 Cc1nc(N/C(=N/C(=O)c2ccccc2)/N)nc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G15 compound treatment 0.1035 -0.00698 -0.41 0.1074 0.00261 0.17 -0.17 -0.3855 1346700 ChemDiv3_003315 Cc1ccc(cc1)C(O)(C(=O)NN2CCOCC2)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G16 compound treatment 0.1089 -0.00158 -0.09 0.1055 7.09E-4 0.05 -0.0329 -0.3204 3023191 ChemDiv3_003316 Cc1cc(C)n(n1)C(=O)Nc2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G17 compound treatment 0.132 0.0215 1.26 0.1096 0.00481 0.31 1.1083 0.8552 1424365 ChemDiv3_003317 CC(C)c1ccc(cc1)S(=O)(=O)N2CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G18 compound treatment 0.0952 -0.0153 -0.89 0.0956 -0.00919 -0.59 -1.0488 -0.9797 1360094 ChemDiv3_003318 COC(=O)c1ccccc1NC(=O)NC2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G19 compound treatment 0.1032 -0.00728 -0.43 0.1034 -0.00139 -0.09 -0.3639 -0.8373 3119861 ChemDiv3_003319 COC(=O)c1ccc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G20 compound treatment 0.0918 -0.0187 -1.09 0.0711 -0.0337 -2.16 -2.3015 -0.9499 3023192 ChemDiv3_003320 Fc1ccc(NC(=S)N2CCc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G21 compound treatment 0.1073 -0.00317 -0.19 0.087 -0.0178 -1.14 -0.9388 -0.8114 1104701 ChemDiv3_003321 Cc1ccc(cc1)S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3)C=C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G22 compound treatment 0.1201 0.00962 0.56 0.1097 0.00491 0.32 0.6208 0.9624 1056920 ChemDiv3_003322 Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G23 mock treatment 0.098 -0.0125 -0.73 0.0886 -0.0162 -1.04 -1.2508 -0.985 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 G24 mock treatment 0.1089 -0.00158 -0.09 0.0894 -0.0154 -0.99 -0.7637 -0.7697 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H01 compound treatment 0.1104 -7.5E-5 0.0 0.1133 0.00851 0.55 0.3832 0.7014 1634360 ChemDiv3_003323 COC(=O)c1cc(nc2ccccc12)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H02 compound treatment 0.118 0.00752 0.44 0.1158 0.011 0.71 0.8109 0.974 3119862 ChemDiv3_003324 CN1C(=O)NC(C(C(=O)c2cccs2)C1(O)C(F)(F)F)c3cccnc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H03 compound treatment 0.1065 -0.00398 -0.23 0.1007 -0.00409 -0.26 -0.35 -0.9981 3119863 ChemDiv3_003325 Cc1ccc(cc1)C(=O)N2N=C3N(C2N4CCCCC4)S(=O)(=O)c5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H04 compound treatment 0.0707 -0.0398 -2.33 0.0695 -0.0353 -2.27 -3.2466 -0.9999 1358055 ChemDiv3_003326 CCOC(=O)c1c(C)oc2c1c3CN(COc3c4ccccc24)C5CCCC5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H05 compound treatment 0.1184 0.00792 0.46 0.1173 0.0125 0.8 0.8955 0.9659 1274629 ChemDiv3_003327 COc1ccc(Nc2ncnc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H06 compound treatment 0.1126 0.00213 0.12 0.1067 0.00191 0.12 0.1745 1.0 1496041 ChemDiv3_003328 CCSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccc(cc3)C(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H07 compound treatment 0.1824 0.0719 4.21 0.1782 0.0734 4.71 6.3063 0.9984 3023235 ChemDiv3_003329 S=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H08 compound treatment 0.107 -0.00348 -0.2 0.1176 0.0128 0.82 0.4378 0.5168 3119864 ChemDiv3_003330 Cn1/c(=N\C(=O)c2cc(nc3ccccc23)c4ccccc4)/sc5cc(ccc15)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H09 compound treatment 0.1068 -0.00367 -0.21 0.1022 -0.00259 -0.17 -0.2696 -0.992 1302654 ChemDiv3_003331 CC(NC(=O)CSc1nc(N)cc(=O)[nH]1)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H10 compound treatment 0.107 -0.00348 -0.2 0.1019 -0.00289 -0.19 -0.2749 -0.999 3119865 ChemDiv3_003332 Cc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H11 compound treatment 0.1635 0.053 3.1 0.098 -0.00679 -0.44 1.8843 0.6018 1349929 ChemDiv3_003333 OCC(=O)c1c[nH]c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H12 compound treatment 0.2449 0.134 7.86 0.1374 0.0326 2.09 7.0385 0.8653 1430458 ChemDiv3_003334 CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H13 compound treatment 0.0939 -0.0166 -0.97 0.0959 -0.00889 -0.57 -1.0889 -0.9681 1534077 ChemDiv3_003335 O=C1CCC(=O)N1CCc2c[nH]c3ccc(OCc4ccccc4)cc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H14 compound treatment 0.1003 -0.0102 -0.59 0.1043 -4.91E-4 -0.03 -0.443 -0.7435 1226556 ChemDiv3_003336 OC(=O)CSc1nnc(c2ccc3OCOc3c2)n1CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H15 compound treatment 0.7988 0.688 40.25 0.4902 0.385 24.74 45.9561 0.9727 3119866 ChemDiv3_003337 COc1ccccc1NC(=O)C2CC(=O)N(C)/C(=N/c3ccccc3)/S2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H16 compound treatment 0.1067 -0.00378 -0.22 0.1069 0.00211 0.14 -0.0603 -0.233 1518221 ChemDiv3_003338 O=S1(=O)CC2C(C1)N(C(=S)N2c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H17 compound treatment 0.2957 0.185 10.83 0.2682 0.163 10.49 15.0764 0.9999 3119867 ChemDiv3_003339 Oc1ccccc1NC=C2C(=O)c3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H18 compound treatment 1.9759 1.87 109.08 0.639 0.534 34.29 101.3819 0.8866 3023236 ChemDiv3_003340 CCOC(=S)SCc1cn2cccnc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H19 compound treatment 0.1337 0.0232 1.36 0.1025 -0.00229 -0.15 0.8563 0.6269 3119868 ChemDiv3_003341 NC(=O)C1CCN(CC1)C(=O)c2cccc(Cl)c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H20 compound treatment 0.1115 0.00103 0.06 0.0982 -0.00659 -0.42 -0.2568 -0.6009 3120012 ChemDiv3_003342 O=C1c2ccccc2-c3c1c4ccccc4nc3c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H21 compound treatment 0.1099 -5.75E-4 -0.03 0.0991 -0.00569 -0.37 -0.2821 -0.7689 3120013 ChemDiv3_003343 Cc1cc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1c4ccc5OCOc5c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H22 compound treatment 0.0959 -0.0146 -0.85 0.0777 -0.0271 -1.74 -1.8324 -0.9461 3023237 ChemDiv3_003344 Clc1ccccc1/C=C(/C(=O)NCc2ccccn2)\c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H23 mock treatment 0.0949 -0.0156 -0.91 0.0997 -0.00509 -0.33 -0.8751 -0.9044 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 H24 mock treatment 0.1005 -0.00997 -0.58 0.0934 -0.0114 -0.73 -0.9295 -0.9937 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I01 compound treatment 0.0896 -0.0209 -1.22 0.0921 -0.0127 -0.81 -1.4392 -0.9807 3120014 ChemDiv3_003345 COc1cc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N4CCCC4)n2C)c(OC)cc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I02 compound treatment 0.1174 0.00692 0.4 0.1044 -3.91E-4 -0.03 0.2686 0.6621 3023238 ChemDiv3_003346 COc1cc2CC(C)(C)N=C(NCCC(=O)O)c2cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I03 compound treatment 0.1022 -0.00827 -0.48 0.1036 -0.00119 -0.08 -0.3962 -0.8088 3023239 ChemDiv3_003347 COc1cc(C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I04 compound treatment 0.1221 0.0116 0.68 0.1032 -0.00159 -0.1 0.4085 0.5942 1482999 ChemDiv3_003348 Cc1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I05 compound treatment 0.1385 0.028 1.64 0.1339 0.0291 1.87 2.4802 0.9979 3120015 ChemDiv3_003349 CCC(=O)c1ccc(OC(=O)c2cn(nc2c3ccccc3)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I06 compound treatment 0.0732 -0.0373 -2.18 0.1066 0.00181 0.12 -1.4591 -0.6685 1537398 ChemDiv3_003350 CCC1C(NC(C(CC)C1=NO)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I07 compound treatment 0.0961 -0.0144 -0.84 0.0965 -0.00829 -0.53 -0.9707 -0.9757 3120016 ChemDiv3_003351 Cn1c2-c3cnn(c3CC(C)(C)c2c4ccccc14)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I08 compound treatment 0.1113 8.25E-4 0.05 0.1109 0.00611 0.39 0.3114 0.7881 1580288 ChemDiv3_003352 Cc1cc(C)cc(OCCn2c(nc3ccccc3c2=O)c4ccc(Cl)cc4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I09 compound treatment 0.4118 0.301 17.62 0.2824 0.178 11.4 20.5215 0.9778 1853000 ChemDiv3_003353 NC1=C(C#N)C(C2=C(CC(CC2=O)c3ccccc3)N1N4CCOCC4)c5ccccc5Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I10 compound treatment 1.1681 1.06 61.85 0.549 0.444 28.52 63.8952 0.9382 3120017 ChemDiv3_003354 COc1ccc(CCN2C(=O)/C(=C/C3CCC=CC3)/SC2=S)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I11 compound treatment 1.2984 1.19 69.46 1.3541 1.25 80.2 105.8287 0.9974 3120018 ChemDiv3_003355 COc1cc(/C=C/2\C(=O)N(N=C2C(F)(F)F)c3ccc(cc3)S(=O)(=O)N)ccc1OCC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I12 compound treatment 0.2069 0.0964 5.64 0.1502 0.0454 2.92 6.0483 0.9529 1472706 ChemDiv3_003356 CC(=O)Nc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I13 compound treatment 1.7366 1.63 95.09 0.2502 0.145 9.33 73.8384 0.7728 1582486 ChemDiv3_003357 COc1ccc2[nH]c3nc(=S)[nH]nc3c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I14 compound treatment 0.0994 -0.0111 -0.65 0.0954 -0.00939 -0.6 -0.8842 -0.9994 3120019 ChemDiv3_003358 CCC(=O)/N=C(\N)/Nc1nc(C)c2ccccc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I15 compound treatment 0.2543 0.144 8.41 0.2362 0.131 8.44 11.912 1.0 3023240 ChemDiv3_003359 CC(C)(C)C(=O)/C=C/1\Nc2ccccc2OC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I16 compound treatment 0.119 0.00852 0.5 0.0943 -0.0105 -0.67 -0.1237 -0.1476 3120020 ChemDiv3_003360 Cc1ccc2NC(C)(C)c3ss/c(=N/c4ccc(cc4)S(=O)(=O)N)/c3-c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I17 compound treatment 0.1738 0.0633 3.7 0.167 0.0622 3.99 5.4423 0.9993 1374353 ChemDiv3_003361 CN(C)C1OC2=C(C=C1C)C(=O)c3cccc4cccc2c34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I18 compound treatment 0.0894 -0.0211 -1.23 0.0772 -0.0276 -1.77 -2.1238 -0.9843 1323310 ChemDiv3_003362 C1Cc2ccccc2CN1c3nc(Nc4ccccc4)nc(Nc5ccccc5)n3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I19 compound treatment 0.1948 0.0843 4.93 0.1371 0.0323 2.07 4.9533 0.926 3120021 ChemDiv3_003363 CC(C)(C)c1ccc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I20 compound treatment 0.0957 -0.0148 -0.86 0.0909 -0.0139 -0.89 -1.2415 -0.9999 3023241 ChemDiv3_003364 FC(F)(F)c1cccc(CC(=O)Nc2ccccc2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I21 compound treatment 0.1505 0.04 2.34 0.1377 0.0329 2.11 3.1488 0.9987 3120022 ChemDiv3_003365 Fc1ccc(cc1)S(=O)(=O)/N=C/2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I22 compound treatment 0.095 -0.0155 -0.9 0.0923 -0.0125 -0.8 -1.2069 -0.9982 3023242 ChemDiv3_003366 C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)/C(=O)NC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I23 mock treatment 0.1045 -0.00598 -0.35 0.1055 7.09E-4 0.05 -0.2149 -0.6098 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 I24 mock treatment 0.1116 0.00112 0.07 0.1112 0.00641 0.41 0.3375 0.8099 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J01 compound treatment 1.5282 1.42 82.9 1.3104 1.21 77.39 113.3469 0.9994 3120023 ChemDiv3_003367 CCCCC(=O)/C=C/1\Nc2ccccc2NC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J02 compound treatment 1.4815 1.37 80.17 0.6309 0.526 33.77 80.5715 0.9262 3120024 ChemDiv3_003368 CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J03 compound treatment 0.1018 -0.00868 -0.51 0.0992 -0.00559 -0.36 -0.6125 -0.9856 1324615 ChemDiv3_003369 Clc1ccc(cc1)C2SCC(=O)N2Nc3nc(Nc4ccccc4)nc(n3)N5CCCCC5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J04 compound treatment 0.1051 -0.00537 -0.31 0.0967 -0.00809 -0.52 -0.5895 -0.9711 1715130 ChemDiv3_003370 Clc1cc2CN(CCC3=CCCCC3)COc2c4ncccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J05 compound treatment 0.1224 0.0119 0.7 0.1288 0.024 1.54 1.5829 0.9357 1591815 ChemDiv3_003371 COC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J06 compound treatment 0.2171 0.107 6.23 0.1124 0.00761 0.49 4.7542 0.7602 1445792 ChemDiv3_003372 Fc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J07 compound treatment 0.1326 0.0221 1.29 0.1317 0.0269 1.73 2.1363 0.9899 3022562 ChemDiv3_003373 S=C(NC1CCCCC1)N(CC2CCC=CC2)Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J08 compound treatment 0.1371 0.0266 1.56 0.1255 0.0207 1.33 2.041 0.9969 3120025 ChemDiv3_003374 COc1cccc(OC)c1C(=O)/N=c/2\sc3cc(ccc3n2C)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J09 compound treatment 0.2089 0.0984 5.76 0.2001 0.0953 6.12 8.3961 0.9995 3022578 ChemDiv3_003375 COc1ccc(cc1)C2=[N+]([O-])C(C)(C)C(=N2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J10 compound treatment 0.105 -0.00548 -0.32 0.0951 -0.00969 -0.62 -0.6663 -0.9523 3120026 ChemDiv3_003376 CN(C)C(CC(=O)Nc1ccccc1C)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J11 compound treatment 0.1466 0.0361 2.11 0.1239 0.0191 1.23 2.3611 0.9666 3120027 ChemDiv3_003377 COC(=O)C1O[N+](=C(C1c2c[nH]c3ccccc23)C(=O)OC)[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J12 compound treatment 0.9787 0.868 50.77 0.9235 0.819 52.56 73.0634 0.9999 1251370 ChemDiv3_003378 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)c4nc5ccccc5[nH]4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J13 compound treatment 0.0994 -0.0111 -0.65 0.1088 0.00401 0.26 -0.2759 -0.396 3120028 ChemDiv3_003379 CN1CCc2cc(ccc12)/C(=C/c3ccccc3)/C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J14 compound treatment 0.1007 -0.00978 -0.57 0.1047 -9.06E-5 -0.01 -0.4083 -0.7143 3022585 ChemDiv3_003380 OC(=O)CSc1nnc(c2sc3ccccc3c2Cl)n1CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J15 compound treatment 0.6776 0.567 33.16 0.0727 -0.0321 -2.06 21.9931 0.6619 3120029 ChemDiv3_003381 Clc1ccc(NC(=S)N2CCSC2c3ccc(Br)cc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J16 compound treatment 1.8249 1.71 100.25 1.5411 1.44 92.2 136.0872 0.9991 1628252 ChemDiv3_003382 Cn1c(=O)n(C)c2nc(SCC(=O)c3ccccc3)n(CCCc4ccccc4)c2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J17 compound treatment 0.1301 0.0196 1.15 0.1313 0.0265 1.7 2.0148 0.9816 3022590 ChemDiv3_003383 CC1(C)CC(=O)C(=CNc2cccc(NC3=C(C#N)C(=O)CC(C)(C)C3)c2)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J18 compound treatment 0.1086 -0.00187 -0.11 0.0967 -0.00809 -0.52 -0.4448 -0.8379 3120030 ChemDiv3_003384 CCN(CC)C(=S)SCc1cn2cccnc2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J19 compound treatment 0.1075 -0.00298 -0.17 0.1215 0.0167 1.07 0.6355 0.5848 1198374 ChemDiv3_003385 COc1cccc(c1)C(=O)NC2CC(C)(C)NC(C)(C)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J20 compound treatment 0.1001 -0.0104 -0.61 0.0972 -0.00759 -0.49 -0.7736 -0.9941 3120031 ChemDiv3_003386 Cc1ccc(CN(CC(=O)NC2CC2)S(=O)(=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J21 compound treatment 1.4552 1.34 78.63 0.9107 0.806 51.74 92.1849 0.9794 3022623 ChemDiv3_003387 CCOC(=O)c1ccc(cc1)N2N=C(/C(=C/C=C/c3ccco3)/C2=O)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J22 compound treatment 0.0993 -0.0112 -0.65 0.1003 -0.00449 -0.29 -0.6659 -0.9324 3120032 ChemDiv3_003388 CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J23 mock treatment 0.112 0.00153 0.09 0.1111 0.00631 0.41 0.3495 0.8426 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 J24 mock treatment 0.1153 0.00483 0.28 0.1093 0.00451 0.29 0.4042 0.9999 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K01 compound treatment 0.0918 -0.0187 -1.09 0.0878 -0.017 -1.09 -1.5434 -1.0 3120169 ChemDiv3_003389 CCOc1ccc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N(CC)CC)n2CCCO)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K02 compound treatment 1.688 1.58 92.25 1.6629 1.56 100.02 135.9554 0.9992 1658725 ChemDiv3_003390 C1C2CC3CC1CC(C2)(C3)c4cc5ccccc5[nH]4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K03 compound treatment 0.0936 -0.0169 -0.99 0.0914 -0.0134 -0.86 -1.3056 -0.9976 1415577 ChemDiv3_003391 CCCOc1ccc(CNC(=S)NCc2ccc(OC(C)C)cc2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K04 compound treatment 0.115 0.00453 0.26 0.1094 0.00461 0.3 0.3963 0.9984 1601172 ChemDiv3_003392 Clc1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K05 compound treatment 0.0788 -0.0317 -1.85 0.0667 -0.0381 -2.45 -3.0388 -0.9906 3120170 ChemDiv3_003393 O=C(Oc1cccc2cccnc12)c3cn(nc3c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K06 compound treatment 0.1254 0.0149 0.87 0.1227 0.0179 1.15 1.4301 0.9908 1273524 ChemDiv3_003394 CC(=O)OC1C(OC(=O)C)N(C(=O)C)C(=O)N1C(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K07 compound treatment 0.1194 0.00893 0.52 0.1022 -0.00259 -0.17 0.2514 0.459 1721819 ChemDiv3_003395 CCOC(=O)c1sc(C)c2C(=O)NC(C)(Nc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K08 compound treatment 0.1048 -0.00568 -0.33 0.1029 -0.00189 -0.12 -0.3205 -0.907 3022632 ChemDiv3_003396 CCOC(=O)Cn1cc(F)c(=O)[nH]c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K09 compound treatment 1.814 1.7 99.61 1.3003 1.2 76.75 124.7059 0.9917 1853144 ChemDiv3_003397 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4nc[nH]n4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K10 compound treatment 0.1485 0.038 2.22 0.1168 0.012 0.77 2.1174 0.8997 3120171 ChemDiv3_003398 C=CCN1C(=O)/C(=c/2\sc3nc(nn3c2=O)c4ccccc4)/c5ccccc15 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K11 compound treatment 0.0961 -0.0144 -0.84 0.1191 0.0143 0.92 0.0552 0.0443 1685244 ChemDiv3_003399 CC(C)c1ccc(C)cc1OCC(=O)Nc2cc(ccc2C)c3nc4ncccc4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K12 compound treatment 0.1895 0.079 4.62 0.1272 0.0224 1.44 4.2848 0.8853 3120172 ChemDiv3_003400 FC(F)(F)c1cccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K13 compound treatment 0.1227 0.0122 0.71 0.1106 0.00581 0.37 0.7692 0.954 3022674 ChemDiv3_003401 CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K14 compound treatment 0.1136 0.00313 0.18 0.1002 -0.00459 -0.29 -0.0792 -0.2283 1204566 ChemDiv3_003402 COc1cccc(c1)C(=O)N2C(C)CC(Nc3ccccc3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K15 compound treatment 0.1024 -0.00808 -0.47 0.0937 -0.0111 -0.71 -0.8373 -0.9801 3120173 ChemDiv3_003403 O=S1(=O)CCC(C1)/N=C/c2cn(nc2c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K16 compound treatment 0.1289 0.0184 1.08 0.1161 0.0113 0.73 1.2752 0.9815 3022677 ChemDiv3_003404 Cc1cc(C)nc(N/C(=N\C(=O)Nc2cccc(Cl)c2)/Nc3ccccc3C)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K17 compound treatment 0.0982 -0.0123 -0.72 0.0938 -0.011 -0.71 -1.0064 -1.0 1257823 ChemDiv3_003405 Cc1ccc(cc1)S(=O)(=O)N2CCN(C2)S(=O)(=O)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K18 compound treatment 0.7069 0.596 34.88 0.1472 0.0424 2.72 26.5864 0.76 3022679 ChemDiv3_003406 Cc1nnc(Sc2nc(Nc3ccccc3)nc(Nc4ccccc4)n2)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K19 compound treatment 2.1232 2.01 117.7 2.143 2.04 130.84 175.7434 0.9986 3120174 ChemDiv3_003407 CCOC(=O)CN1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K20 compound treatment 0.0993 -0.0112 -0.65 0.0984 -0.00639 -0.41 -0.7522 -0.9748 3022681 ChemDiv3_003408 COc1ccccc1/C=C/c2ccccc2OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K21 compound treatment 0.1014 -0.00907 -0.53 0.1043 -4.91E-4 -0.03 -0.3975 -0.7478 1498680 ChemDiv3_003409 CC1(C)CC(=O)c2c(C1)oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K22 compound treatment 0.1129 0.00243 0.14 0.1085 0.00371 0.24 0.2686 0.9693 1249568 ChemDiv3_003410 CCOC(=O)c1ccc2C(=O)N(C3CCCCC3)C(=O)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K23 mock treatment 0.1022 -0.00827 -0.48 0.1065 0.00171 0.11 -0.2646 -0.5332 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 K24 mock treatment 0.1147 0.00422 0.25 0.1242 0.0194 1.25 1.0557 0.8311 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L01 compound treatment 0.1031 -0.00738 -0.43 0.0999 -0.00489 -0.31 -0.5269 -0.9878 3120175 ChemDiv3_003411 FC(F)(F)c1cc(nc(SCC2COc3ccccc3O2)c1C#N)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L02 compound treatment 0.1397 0.0292 1.71 0.1181 0.0133 0.85 1.8126 0.9487 1425939 ChemDiv3_003412 CCOC(=O)c1c(C)oc2c1c(C(N3CCOCC3)c4ccc(OC)cc4)c(O)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L03 compound treatment 0.6478 0.537 31.42 0.4974 0.393 25.2 40.0393 0.994 3022724 ChemDiv3_003413 COc1cccc(c1)C(=O)NC(=S)Nc2ccc(O)c(c2)c3nc4ccccc4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L04 compound treatment 0.286 0.176 10.26 0.2744 0.17 10.89 14.9568 0.9996 1551789 ChemDiv3_003414 CCOC(=O)c1c(C)oc2c1c(CN3CCN(CC3)c4ccccc4F)c(O)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L05 compound treatment 0.1193 0.00882 0.52 0.1227 0.0179 1.15 1.1779 0.9347 1695085 ChemDiv3_003415 Cc1cc(C)cc(Oc2coc3c(CN4CCCCCC4)c(O)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L06 compound treatment 0.1149 0.00443 0.26 0.118 0.0132 0.85 0.7826 0.8827 1264677 ChemDiv3_003416 CC1(C)CC(=O)c2cc(C#N)c(SCSc3nc4CC(C)(C)CC(=O)c4cc3C#N)nc2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L07 compound treatment 0.0944 -0.0161 -0.94 0.0907 -0.0141 -0.9 -1.3043 -0.9998 3022730 ChemDiv3_003417 CNC(=S)N(Cc1ccccc1)Cc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L08 compound treatment 0.1134 0.00293 0.17 0.1062 0.00141 0.09 0.1849 0.9557 1376336 ChemDiv3_003418 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)c5cccc3c45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L09 compound treatment 0.1211 0.0106 0.62 0.1085 0.00371 0.24 0.6077 0.9133 3022732 ChemDiv3_003419 CC1(C)N(O)C([N+](=C1c2ccccc2)[O-])c3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L10 compound treatment 0.7402 0.63 36.82 0.324 0.219 14.07 35.9888 0.9129 1170952 ChemDiv3_003420 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4ccc5ccccc5c4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L11 compound treatment 0.1243 0.0138 0.81 0.1175 0.0127 0.82 1.1486 1.0 1148202 ChemDiv3_003421 OC(=O)C(c1c(O)c2ccccc2oc1=O)c3c(O)c4ccccc4oc3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L12 compound treatment 0.7047 0.594 34.75 0.2553 0.151 9.66 31.4024 0.8707 1446893 ChemDiv3_003422 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3cccc(c3)c4nc5ccccc5[nH]4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L13 compound treatment 0.1119 0.00143 0.08 0.1117 0.00691 0.44 0.3726 0.8255 1283305 ChemDiv3_003423 CC(Cc1c[nH]c2ccccc12)NC(=O)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L14 compound treatment 0.105 -0.00548 -0.32 0.1089 0.00411 0.26 -0.0398 -0.0961 1042488 ChemDiv3_003424 Nc1cc(=O)[nH]c(=O)n1Cc2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L15 compound treatment 0.1229 0.0124 0.73 0.1096 0.00481 0.31 0.7321 0.9273 3022737 ChemDiv3_003425 O=C1CCCN1CN2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L16 compound treatment 0.0924 -0.0181 -1.06 0.0965 -0.00829 -0.53 -1.1237 -0.9496 3120176 ChemDiv3_003426 O=C(CSc1nnc2ccccn12)Nc3ccc4ccccc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L17 compound treatment 0.1097 -7.75E-4 -0.05 0.1111 0.00631 0.41 0.2544 0.6241 1376805 ChemDiv3_003427 CC1(C)CC(=O)c2c(N)n(nc2C1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L18 compound treatment 0.1157 0.00522 0.31 0.1221 0.0173 1.11 1.0018 0.8693 1683693 ChemDiv3_003428 N1C(=CC(c2cccs2)n3ncnc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L19 compound treatment 0.1319 0.0214 1.25 0.1332 0.0284 1.82 2.1755 0.9832 1148459 ChemDiv3_003429 CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L20 compound treatment 0.1379 0.0274 1.6 0.1411 0.0363 2.33 2.7822 0.9833 3120177 ChemDiv3_003430 Brc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NC3CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L21 compound treatment 0.0947 -0.0158 -0.92 0.0921 -0.0127 -0.81 -1.2283 -0.9981 3022799 ChemDiv3_003431 COc1ccc(cc1)c2c(C)oc3cc(OC)ccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L22 compound treatment 0.0926 -0.0179 -1.05 0.0917 -0.0131 -0.84 -1.3333 -0.9941 3120178 ChemDiv3_003432 Cc1cccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)C)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L23 mock treatment 0.1319 0.0214 1.25 0.1248 0.02 1.28 1.7942 0.9999 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 L24 mock treatment 0.1164 0.00592 0.35 0.122 0.0172 1.1 1.0262 0.8863 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M01 compound treatment 0.1032 -0.00728 -0.43 0.0942 -0.0106 -0.68 -0.7815 -0.9745 3022801 ChemDiv3_003433 CCn/1c(cs\c1=N/c2ccc(C)cc2)c3ccc(F)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M02 compound treatment 0.1047 -0.00577 -0.34 0.0953 -0.00949 -0.61 -0.6696 -0.9613 1692578 ChemDiv3_003434 C1C2CC3CC1CC(C2)(C3)c4csc(n4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M03 compound treatment 0.0925 -0.018 -1.05 0.0968 -0.00799 -0.51 -1.106 -0.9456 1182241 ChemDiv3_003435 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M04 compound treatment 0.1241 0.0136 0.8 0.1048 9.38E-6 0.0 0.5638 0.7076 1022728 ChemDiv3_003436 Cc1ccc(cc1)S(=O)(=O)NC2c3ccccc3Oc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M05 compound treatment 0.1482 0.0377 2.21 0.1431 0.0383 2.46 3.2988 0.9985 3120179 ChemDiv3_003437 CC1(CC(=Nc2ccccc2N1)c3cccs3)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M06 compound treatment 1.2463 1.14 66.42 1.1136 1.01 64.76 92.7575 0.9999 1002478 ChemDiv3_003438 Clc1ccc(Nc2ncnc3n(ncc23)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M07 compound treatment 0.1432 0.0327 1.91 0.1359 0.0311 2.0 2.7653 0.9998 1660145 ChemDiv3_003439 CCOC(=O)c1sc(C)c2C(=O)NC(Nc12)c3ccc(cc3)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M08 compound treatment 0.4404 0.33 19.29 0.368 0.263 16.9 25.5897 0.9978 1199493 ChemDiv3_003440 Cc1nc2sccn2c1c3csc(Nc4ccc(cc4)C(=O)O)n3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M09 compound treatment 0.1418 0.0313 1.83 0.1267 0.0219 1.41 2.2898 0.9915 1703311 ChemDiv3_003441 Cc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M10 compound treatment 1.6865 1.58 92.16 1.7112 1.61 103.12 138.0859 0.9984 3022808 ChemDiv3_003442 Oc1ccc(/C=C/2\SC(=S)N(CC3CCCO3)C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M11 compound treatment 0.0735 -0.037 -2.16 0.0664 -0.0384 -2.46 -3.2715 -0.9979 1271724 ChemDiv3_003443 Cc1cc(C)c2oc(nc2c1)c3cc(NC(=O)COc4ccccc4C)ccc3Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M12 compound treatment 1.5444 1.43 83.85 1.7496 1.64 105.59 133.9533 0.9935 3022874 ChemDiv3_003444 Cc1ccc(cc1)c2nn(cc2/C=C/3\SC(=S)N(CCCC(=O)O)C3=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M13 compound treatment 0.1159 0.00543 0.32 0.1129 0.00811 0.52 0.5924 0.9718 1216346 ChemDiv3_003445 CN(C)c1ccc2COC(=O)c3ccc(N(C)C)c1c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M14 compound treatment 0.2194 0.109 6.37 0.2138 0.109 7.0 9.4521 0.9989 1120750 ChemDiv3_003446 COc1ccc2N(C(=O)C)C(C)(C)c3ssc(=S)c3-c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M15 compound treatment 0.1154 0.00492 0.29 0.1018 -0.00299 -0.19 0.0679 0.1961 3117899 ChemDiv3_003447 Oc1ccc(cc1)C2NC(=O)NC(O)(C2C(=O)c3ccccc3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M16 compound treatment 0.1432 0.0327 1.91 0.125 0.0202 1.3 2.2705 0.9821 3022878 ChemDiv3_003448 Cc1cc(C)nc(NC(=N)NO)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M17 compound treatment 0.0948 -0.0157 -0.92 0.1004 -0.00439 -0.28 -0.8474 -0.8837 1151303 ChemDiv3_003449 Cc1ccc(cc1)C(=O)N2CCN(C2)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M18 compound treatment 0.0892 -0.0213 -1.24 0.0843 -0.0205 -1.32 -1.8098 -0.9996 1358369 ChemDiv3_003450 C(Oc1cccc2ccccc12)c3nc4ccccc4[nH]3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M19 compound treatment 2.188 2.08 121.48 2.2071 2.1 134.96 181.3325 0.9986 3117900 ChemDiv3_003451 CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3cc(C)ccn3)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M20 compound treatment 0.2525 0.142 8.31 0.2467 0.142 9.11 12.3142 0.9989 1153417 ChemDiv3_003452 Cc1cc(c2cccs2)c3c(N)c(sc3n1)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M21 compound treatment 0.123 0.0125 0.73 0.1211 0.0163 1.05 1.2582 0.9847 1524326 ChemDiv3_003453 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C2C3CC4CC(C3)CC2C4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M22 compound treatment 0.0863 -0.0242 -1.41 0.0837 -0.0211 -1.35 -1.957 -0.9998 1630427 ChemDiv3_003454 CC(C)OC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M23 mock treatment 0.113 0.00252 0.15 0.1015 -0.00329 -0.21 -0.045 -0.1745 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 M24 mock treatment 0.115 0.00453 0.26 0.1132 0.00841 0.54 0.5688 0.9462 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N01 compound treatment 0.1031 -0.00738 -0.43 0.1162 0.0114 0.73 0.213 0.2506 1576679 ChemDiv3_003455 C(Sc1nnc(c2ccccc2)c(n1)c3ccccc3)C4COc5ccccc5O4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N02 compound treatment 0.1127 0.00222 0.13 0.1081 0.00331 0.21 0.2422 0.9723 3117901 ChemDiv3_003456 CCOC(=O)c1c(C)oc-2c1/C(=C/Nc3cccc(C)n3)/C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N03 compound treatment 0.1265 0.016 0.94 0.1121 0.00731 0.47 0.9944 0.9489 1365406 ChemDiv3_003457 Cc1cc(C)cc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N04 compound treatment 0.1109 4.25E-4 0.02 0.0922 -0.0126 -0.81 -0.554 -0.685 3117902 ChemDiv3_003458 Clc1ccc(cc1)c2nc(/C=N/c3ccccc3)c4ccccn24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N05 compound treatment 1.8223 1.71 100.1 1.974 1.87 119.99 155.6302 0.9959 3117903 ChemDiv3_003459 CCOC(=O)N1CCN(CC1)C(=O)CCCN2C(=O)/C(=C\c3cccs3)/SC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N06 compound treatment 0.0949 -0.0156 -0.91 0.0938 -0.011 -0.71 -1.1429 -0.992 3117904 ChemDiv3_003460 COC(=O)C1C(C(=C(NC1=O)SCC(=O)NCc2ccccc2)C#N)c3ccccc3F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N07 compound treatment 0.1657 0.0552 3.23 0.1597 0.0549 3.52 4.776 0.999 3022943 ChemDiv3_003461 CC(N(Cc1ccccc1)C(=S)Nc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N08 compound treatment 0.1105 2.5E-5 0.0 0.1012 -0.00359 -0.23 -0.162 -0.7026 1661674 ChemDiv3_003462 Clc1ccccc1C(=O)Oc2c(CN3CCOCC3)cc(Cl)c4cccnc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N09 compound treatment 0.1859 0.0754 4.41 0.1527 0.0479 3.08 5.2935 0.9845 1593593 ChemDiv3_003463 CCC1=NC(N(O)C1(C)C)c2ccccc2OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N10 compound treatment 0.8055 0.695 40.64 0.355 0.25 16.06 40.096 0.9175 1174273 ChemDiv3_003464 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4ccc5ccccc5c4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N11 compound treatment 0.1261 0.0156 0.91 0.1331 0.0283 1.82 1.9311 0.9494 1124946 ChemDiv3_003465 CCC(=O)c1cn(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N12 compound treatment 0.1104 -7.5E-5 0.0 0.1093 0.00451 0.29 0.2016 0.6963 1374319 ChemDiv3_003466 CC(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N13 compound treatment 2.1672 2.06 120.27 1.9577 1.85 118.95 169.1514 1.0 1187438 ChemDiv3_003467 COc1ccc(OC)c(NC(=O)C2CCCNC2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N14 compound treatment 0.1029 -0.00758 -0.44 0.1046 -1.91E-4 -0.01 -0.3219 -0.7264 1589905 ChemDiv3_003468 CC1=C(C(c2ccc(O)cc2)c3c(N1)[nH]c(=O)[nH]c3=O)C(=O)OCC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N15 compound treatment 0.1051 -0.00537 -0.31 0.1078 0.00301 0.19 -0.0856 -0.2321 1548201 ChemDiv3_003469 CC(Cn1nnc2ccccc12)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N16 compound treatment 0.087 -0.0235 -1.37 0.0957 -0.00909 -0.58 -1.3833 -0.9274 1198691 ChemDiv3_003470 CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)scc1c4ccc(OC)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N17 compound treatment 0.1193 0.00882 0.52 0.1078 0.00301 0.19 0.5015 0.9101 3117905 ChemDiv3_003471 CC1(C)CC(=O)C(=C2Nc3ccc(cc3N2)C(=O)c4ccccc4)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N18 compound treatment 0.0892 -0.0213 -1.24 0.0918 -0.013 -0.83 -1.4694 -0.9811 1540618 ChemDiv3_003472 CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)Nc2nc(cs2)c3cccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N19 compound treatment 0.2139 0.103 6.05 0.2577 0.153 9.82 11.2175 0.9729 1143371 ChemDiv3_003473 CCn1c2ccccc2c3cc(NC(=O)COc4ccc(OC)cc4)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N20 compound treatment 0.1038 -0.00668 -0.39 0.1015 -0.00329 -0.21 -0.4254 -0.9584 1639873 ChemDiv3_003474 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC2CC2)C3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N21 compound treatment 0.1166 0.00612 0.36 0.1082 0.00341 0.22 0.408 0.9721 1383609 ChemDiv3_003475 CCC(CC)NCc1oc2ccc(Cl)cc2c1c3ccc(OC)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N22 compound treatment 0.1107 2.25E-4 0.01 0.1053 5.09E-4 0.03 0.0324 0.9199 3023230 ChemDiv3_003476 Cc1cccc(N(CC(=O)N)S(=O)(=O)C)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N23 mock treatment 0.1094 -0.00108 -0.06 0.1089 0.00411 0.26 0.1421 0.5239 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 N24 mock treatment 0.1088 -0.00168 -0.1 0.1108 0.00601 0.39 0.2035 0.5113 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O01 compound treatment 0.1064 -0.00408 -0.24 0.1052 4.09E-4 0.03 -0.1499 -0.6253 3117906 ChemDiv3_003477 CCOc1ccc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N4CCCC4)n2CC)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O02 compound treatment 0.0973 -0.0132 -0.77 0.0858 -0.019 -1.22 -1.4068 -0.9755 3023233 ChemDiv3_003478 Nc1nc(cs1)C2(CC3CC4C2)CC(C3)CC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O03 compound treatment 0.1016 -0.00888 -0.52 0.0982 -0.00659 -0.42 -0.6661 -0.9949 1118743 ChemDiv3_003479 Cc1ccc(cc1)N(C(=O)c2ccccc2C)S(=O)(=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O04 compound treatment 0.1823 0.0718 4.2 0.1498 0.045 2.89 5.013 0.9833 1346452 ChemDiv3_003480 COC(=O)CSc1nc2sc3CCCc3c2c(=O)n1c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O05 compound treatment 0.5191 0.409 23.89 0.4546 0.35 22.46 32.7749 0.9995 3023234 ChemDiv3_003481 CC[n+]1c(/C=C/2\Sc3ccccc3N2CCO)sc4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O06 compound treatment 0.1233 0.0128 0.75 0.1114 0.00661 0.42 0.8303 0.9636 3022550 ChemDiv3_003482 Cc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O07 compound treatment 0.1749 0.0644 3.77 0.1541 0.0493 3.17 4.9022 0.9963 1137751 ChemDiv3_003483 O=C(Nc1ccc(cc1)c2nc3ncccc3o2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O08 compound treatment 0.9661 0.856 50.03 1.0765 0.972 62.38 79.4875 0.994 3117907 ChemDiv3_003484 CCc1cc2c(=O)n(c(SCC(=O)c3ccccc3)nc2s1)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O09 compound treatment 1.2019 1.09 63.82 1.1194 1.01 65.13 91.1849 0.9999 3117908 ChemDiv3_003485 CCc1cc2c(=O)n(CC=C)c(SCC(=O)c3ccc(C)cc3)nc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O10 compound treatment 0.144 0.0335 1.96 0.1304 0.0256 1.64 2.5487 0.9962 1672847 ChemDiv3_003486 Cc1ccccc1NC(NC(=O)c2ccco2)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O11 compound treatment 0.1279 0.0174 1.02 0.1173 0.0125 0.8 1.2883 0.9931 1634367 ChemDiv3_003487 O=C(Nc1cccc(c1)c2nc3ccccc3o2)c4cccc(OCc5ccccc5)c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O12 compound treatment 0.178 0.0675 3.95 0.1662 0.0614 3.94 5.5796 1.0 3022557 ChemDiv3_003488 COc1ccc(cc1)c2nn(cc2C=C3C(=O)CC(C)(C)CC3=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O13 compound treatment 0.1337 0.0232 1.36 0.1364 0.0316 2.03 2.3952 0.9809 3117909 ChemDiv3_003489 COc1ccc2NC(=O)/C(=N/O)/c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O14 compound treatment 0.1047 -0.00577 -0.34 0.0871 -0.0177 -1.14 -1.0418 -0.8793 1437035 ChemDiv3_003490 CC1CC(Nc2ccccc2C)c3cccc(C)c3N1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O15 compound treatment 0.7365 0.626 36.61 0.4589 0.354 22.73 41.9593 0.9737 3022560 ChemDiv3_003491 CCCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)NC3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O16 compound treatment 0.1017 -0.00878 -0.51 0.0955 -0.00929 -0.6 -0.7846 -0.9972 3118060 ChemDiv3_003492 Nc1nnc(SCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O17 compound treatment 0.1036 -0.00688 -0.4 0.1005 -0.00429 -0.28 -0.479 -0.983 1398200 ChemDiv3_003493 CS(=O)(=O)N1CCN(C1)C(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O18 compound treatment 0.9639 0.853 49.9 1.0282 0.923 59.28 77.2041 0.9963 3118061 ChemDiv3_003494 NC1=C(C#N)C(c2c(nn(c2O1)c3ccccc3)c4ccccc4)c5ccc(Cl)cc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O19 compound treatment 0.3114 0.201 11.75 0.2242 0.119 7.67 13.7283 0.9786 3022592 ChemDiv3_003495 COC(=O)CSc1sc(=S)sc1SCC[n+]2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O20 compound treatment 0.0915 -0.019 -1.11 0.0939 -0.0109 -0.7 -1.2789 -0.9752 3022594 ChemDiv3_003496 C/C(=N\n1c(C)cc(C)c(C#N)c1=O)/C=C/c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O21 compound treatment 0.1158 0.00532 0.31 0.1095 0.00471 0.3 0.434 0.9999 1248779 ChemDiv3_003497 CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C2C3CC4CC(C3)CC2C4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O22 compound treatment 0.1176 0.00712 0.42 0.091 -0.0138 -0.89 -0.3314 -0.3387 1259680 ChemDiv3_003498 CC(C)C1CCC(C)CC1OC(=O)CN2C(=O)c3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O23 mock treatment 0.1056 -0.00488 -0.29 0.096 -0.00879 -0.56 -0.6006 -0.95 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 O24 mock treatment 0.1132 0.00272 0.16 0.101 -0.00379 -0.24 -0.0594 -0.2042 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P01 compound treatment 0.1045 -0.00598 -0.35 0.1145 0.00971 0.62 0.1937 0.2711 1241332 ChemDiv3_003499 Brc1cccc(OCc2cccc(c2)C(=O)NN3CCOCC3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P02 compound treatment 0.1252 0.0147 0.86 0.1341 0.0293 1.88 1.9393 0.9372 3118062 ChemDiv3_003500 CCOC(=O)c1c(C)oc-2c1/C(=C/NC3CCCC3)/C(=O)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P03 compound treatment 0.0805 -0.03 -1.75 0.0792 -0.0256 -1.64 -2.4011 -0.9995 1385678 ChemDiv3_003501 CCC(CC)c1nc(Nc2ccccc2)c3ccccc3n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P04 compound treatment 0.0965 -0.014 -0.82 0.0867 -0.0181 -1.16 -1.399 -0.9852 3118063 ChemDiv3_003502 CCOC(=O)C(C)Sc1nnc(CNC(=O)C2(CC3CC4CC(C3)C2)C4)n1c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P05 compound treatment 1.8465 1.74 101.52 1.936 1.83 117.55 154.9059 0.9973 3022600 ChemDiv3_003503 CCN(CCO)C(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P06 compound treatment 0.2373 0.127 7.42 0.1584 0.0536 3.44 7.6775 0.9391 1357646 ChemDiv3_003504 CCOc1ccc(NC(=O)CSC2=C(C#N)C(C3=C(CC(C)(C)CC3=O)N2)c4cccs4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P07 compound treatment 0.173 0.0625 3.66 0.1423 0.0375 2.41 4.288 0.9795 1315615 ChemDiv3_003505 Cc1ccc(NC(=S)N(CCc2ccccc2)Cc3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P08 compound treatment 0.102 -0.00848 -0.5 0.1046 -1.91E-4 -0.01 -0.3591 -0.7243 3118064 ChemDiv3_003506 CN1CCN(CC1)/N=C/c2nc(c3ccccc3)n4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P09 compound treatment 1.8486 1.74 101.64 1.8263 1.72 110.51 150.0132 0.9991 3118065 ChemDiv3_003507 Fc1ccccc1CN2C(=O)S/C(=C\c3ccc4OCOc4c3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P10 compound treatment 0.2937 0.183 10.71 0.1095 0.00471 0.3 7.7899 0.7268 1727777 ChemDiv3_003508 CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc3ccc4ccccc4c3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P11 compound treatment 0.1074 -0.00308 -0.18 0.1006 -0.00419 -0.27 -0.3174 -0.9808 1646615 ChemDiv3_003509 Clc1ccc(cc1)C(=O)OCc2cccc(COC(=O)c3ccc(Cl)cc3)n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P12 compound treatment 0.093 -0.0175 -1.02 0.0921 -0.0127 -0.81 -1.2986 -0.9937 1266949 ChemDiv3_003510 CC(NC(=O)CC1(CC2CC3CC(C2)C1)C3)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P13 compound treatment 0.082 -0.0285 -1.67 0.0835 -0.0213 -1.37 -2.1438 -0.9952 1141185 ChemDiv3_003511 Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P14 compound treatment 0.3264 0.216 12.63 0.3382 0.233 14.98 19.5233 0.9964 1623182 ChemDiv3_003512 Cn1c(nc2ccccc12)c3cc4ccc(O)c(CN5CCCC5)c4oc3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P15 compound treatment 0.1068 -0.00367 -0.21 0.106 0.00121 0.08 -0.0971 -0.4248 3022639 ChemDiv3_003513 CC(C)c1nccn1CCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P16 compound treatment 0.6036 0.493 28.84 0.3284 0.224 14.35 30.5403 0.9481 1601523 ChemDiv3_003514 O=c1n(c2ccccc2)c(=S)[nH]c3scc(c4cccs4)c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P17 compound treatment 0.1116 0.00112 0.07 0.092 -0.0128 -0.82 -0.5341 -0.6484 3118066 ChemDiv3_003515 CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P18 compound treatment 0.1101 -3.75E-4 -0.02 0.1111 0.00631 0.41 0.2709 0.6678 3022643 ChemDiv3_003516 Cc1cs/c(=N\C(=S)Nc2ccccc2)/n1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P19 compound treatment 0.0888 -0.0217 -1.27 0.0914 -0.0134 -0.86 -1.5041 -0.9821 3118067 ChemDiv3_003517 CC(=O)Nc1ccccc1NC(=O)c2ccco2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P20 compound treatment 0.1112 7.25E-4 0.04 0.1093 0.00451 0.29 0.2347 0.8021 1615664 ChemDiv3_003518 Brc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P21 compound treatment 0.0747 -0.0358 -2.09 0.0657 -0.0391 -2.51 -3.2537 -0.9959 1741961 ChemDiv3_003519 CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P22 compound treatment 0.0985 -0.012 -0.7 0.0961 -0.00869 -0.56 -0.8896 -0.9937 1152994 ChemDiv3_003520 COc1ccccc1N(CC(=O)NCC2CCCO2)S(=O)(=O)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P23 mock treatment 0.1152 0.00472 0.28 0.0982 -0.00659 -0.42 -0.1038 -0.2054 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2010 P24 mock treatment 0.1214 0.0109 0.64 0.1051 3.09E-4 0.02 0.4658 0.7287 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A01 compound treatment 0.1174 0.00198 0.12 0.1018 -0.0113 -0.73 -0.4323 -0.5872 3022646 ChemDiv3_003521 CCN(CC)C(=O)c1ccc(cc1)N(Cc2ccccc2Cl)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A02 compound treatment 0.1207 0.00528 0.31 0.1315 0.0184 1.18 1.0523 0.8631 3118068 ChemDiv3_003522 Fc1nc(F)c(F)c(NCCOC(=O)c2ccccc2)c1F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A03 compound treatment 0.1347 0.0193 1.13 0.0878 -0.0253 -1.63 -0.3525 -0.1782 1531239 ChemDiv3_003523 S=C(NCc1ccccc1)N2CCN(CC2)c3nc(c4ccccc4)c5CCCCc5c3C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A04 compound treatment 0.141 0.0256 1.5 0.1236 0.0105 0.67 1.5331 0.9349 1218136 ChemDiv3_003524 C=CC[N+]1(CC#Cc2ccccc2)CCCCC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A05 compound treatment 0.1331 0.0177 1.03 0.1011 -0.012 -0.77 0.1851 0.1435 1599397 ChemDiv3_003525 COc1ccc(cc1)N2CCN(CC2)C(=S)Nc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A06 compound treatment 0.1012 -0.0142 -0.83 0.0798 -0.0333 -2.14 -2.1008 -0.9153 3118069 ChemDiv3_003526 C[N+](C)(CCN1C(=O)C2C(C(C=CC2c3ccccc3)c4ccccc4)C1=O)CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A07 compound treatment 0.1751 0.0597 3.49 0.1303 0.0172 1.1 3.2472 0.8873 3022686 ChemDiv3_003527 O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c3ccc4OCCOc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A08 compound treatment 0.1448 0.0294 1.72 0.1038 -0.00933 -0.6 0.7915 0.4351 1787354 ChemDiv3_003528 CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A09 compound treatment 0.1474 0.032 1.87 0.1197 0.00658 0.42 1.6207 0.8454 3118070 ChemDiv3_003529 COc1ccc(/N=C/2\C(=O)N3c4c2cc(C)cc4C(=CC3(C)C)C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A10 compound treatment 0.1379 0.0225 1.31 0.1165 0.00338 0.22 1.0826 0.8127 3022689 ChemDiv3_003530 CCOC(=O)c1cc(C)sc1/N=C/C2C(=O)NC(=S)NC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A11 compound treatment 0.1236 0.00818 0.48 0.1004 -0.0127 -0.82 -0.2395 -0.253 1683008 ChemDiv3_003531 CC(C)c1ccc(cc1)C2=C(O)C(=O)c3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A12 compound treatment 1.4669 1.35 79.03 0.8155 0.702 45.09 87.7645 0.9646 1674919 ChemDiv3_003532 O=C(Nc1ccccc1Sc2ncnc3sc4CCCCc4c23)c5cccs5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A13 compound treatment 0.1405 0.0251 1.47 0.1044 -0.00873 -0.56 0.6409 0.4083 1258553 ChemDiv3_003533 CCc1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A14 compound treatment 0.2267 0.111 6.51 0.1518 0.0387 2.48 6.3568 0.9127 1515482 ChemDiv3_003534 ON(C1CC(=O)N(C1=O)c2ccc(cc2)N3CCOCC3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A15 compound treatment 0.113 -0.00242 -0.14 0.1118 -0.00133 -0.09 -0.1603 -0.9703 1334348 ChemDiv3_003535 O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A16 compound treatment 0.1679 0.0525 3.07 0.1273 0.0142 0.91 2.8133 0.879 3118071 ChemDiv3_003536 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3c(NCC4CCCO4)nc5ccccn5c3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A17 compound treatment 0.129 0.0136 0.79 0.1064 -0.00673 -0.43 0.2562 0.2834 3022693 ChemDiv3_003537 CN1C(=O)NC(C2=C1CC(C)(C)CC2=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A18 compound treatment 0.1068 -0.00862 -0.5 0.102 -0.0111 -0.71 -0.8615 -0.9855 1298375 ChemDiv3_003538 CC(=O)N1CCN(CC1)C2C(NS(=O)(=O)c3ccc(Cl)cc3)c4cccc5cccc2c45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A19 compound treatment 0.1368 0.0214 1.25 0.1363 0.0232 1.49 1.9359 0.9963 1788606 ChemDiv3_003539 Clc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A20 compound treatment 0.1265 0.0111 0.65 0.119 0.00587 0.38 0.7247 0.9669 1872134 ChemDiv3_003540 Cc1ccc(Oc2cc(C#N)c3ccccc3n2)c(c1)n4nc5ccccc5n4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A21 compound treatment 0.1362 0.0208 1.22 0.1032 -0.00992 -0.64 0.4086 0.2978 3022649 ChemDiv3_003541 CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A22 compound treatment 0.1383 0.0229 1.34 0.1337 0.0206 1.32 1.8799 1.0 1372518 ChemDiv3_003542 CN(C)c1c2CCCc2c(C#N)c3nc4ccccc4n13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A23 mock treatment 0.1237 0.00828 0.48 0.1172 0.00407 0.26 0.5273 0.9583 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 A24 mock treatment 0.1118 -0.00362 -0.21 0.1169 0.00378 0.24 0.0216 0.0671 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B01 compound treatment 0.1225 0.00708 0.41 0.1093 -0.00383 -0.25 0.119 0.2474 1153643 ChemDiv3_003543 CC(C)c1cc(O)n2c3ccccc3nc2c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B02 compound treatment 0.1145 -9.22E-4 -0.05 0.1094 -0.00373 -0.24 -0.2072 -0.8453 1581286 ChemDiv3_003544 Oc1ccc2c(=O)c(coc2c1CN(CC=C)CC=C)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B03 compound treatment 1.3914 1.28 74.61 0.7074 0.594 38.15 79.7357 0.9515 1464911 ChemDiv3_003545 CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B04 compound treatment 0.1112 -0.00422 -0.25 0.111 -0.00213 -0.14 -0.271 -0.9609 3118203 ChemDiv3_003546 COC(=O)c1cccc(/N=C/2\NC(=N)c3ccccc23)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B05 compound treatment 0.0975 -0.0179 -1.05 0.0858 -0.0273 -1.75 -1.9814 -0.9697 1377576 ChemDiv3_003547 COc1cc(NC(=O)COc2ccc(F)cc2)nc(OC)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B06 compound treatment 0.081 -0.0344 -2.01 0.085 -0.0281 -1.81 -2.7 -0.9985 3118204 ChemDiv3_003548 c1csc(c1)c2nc(no2)c3cccnc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B07 compound treatment 0.134 0.0186 1.09 0.1214 0.00827 0.53 1.1438 0.9458 3118205 ChemDiv3_003549 CC(/N=C/1\CCCc2ccccc2N1)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B08 compound treatment 0.1111 -0.00432 -0.25 0.1114 -0.00173 -0.11 -0.257 -0.9314 1556957 ChemDiv3_003550 CC(C)CCNc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B09 compound treatment 0.1146 -8.22E-4 -0.05 0.1081 -0.00503 -0.32 -0.2621 -0.8036 3022697 ChemDiv3_003551 OC(=O)c1ccc(COc2ccccc2/C=C/3\NC(=O)N(Cc4ccccc4)C3=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B10 compound treatment 0.1845 0.0691 4.04 0.162 0.0489 3.14 5.0749 0.9922 3118206 ChemDiv3_003552 Clc1cccc(c1)N/2CCC\C2=N/c3ccc(Br)cc3C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B11 compound treatment 0.1129 -0.00252 -0.15 0.1055 -0.00763 -0.49 -0.4504 -0.881 3022699 ChemDiv3_003553 FC(F)(F)C(NC(=O)OCc1ccccc1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B12 compound treatment 0.1222 0.00678 0.4 0.1106 -0.00252 -0.16 0.1656 0.3868 3118207 ChemDiv3_003554 COc1cccc(c1)c2nc3cccc4cccc([nH]2)c43 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B13 compound treatment 0.1827 0.0673 3.93 0.1853 0.0722 4.63 6.0581 0.9967 1719480 ChemDiv3_003555 S=C(N1CCCC1)c2cn(CCOc3ccccc3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B14 compound treatment 0.1832 0.0678 3.96 0.1491 0.036 2.31 4.4355 0.967 1867694 ChemDiv3_003556 OC(COc1ccc(NC(=O)c2ccccc2)cc1)Cn3c4ccccc4c5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B15 compound treatment 0.117 0.00158 0.09 0.1035 -0.00963 -0.62 -0.3717 -0.5949 3118208 ChemDiv3_003557 Fc1ccc(cc1)C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B16 compound treatment 0.1143 -0.00112 -0.07 0.1092 -0.00392 -0.25 -0.2246 -0.8625 3022706 ChemDiv3_003558 O=C1CC(CC(=O)C1=CNc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B17 compound treatment 0.813 0.698 40.79 0.799 0.686 44.03 59.9777 0.9993 3118209 ChemDiv3_003559 CC1(C)CC(=O)c2cc(C(=O)N3CC[N+](C)(C)CC3)c(=O)n(c4ccc(Cl)cc4)c2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B18 compound treatment 0.1149 -5.22E-4 -0.03 0.1035 -0.00963 -0.62 -0.4585 -0.7411 3022709 ChemDiv3_003560 CC1CCc2sc3ncnc(n4nc(C)cc4C)c3c2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B19 compound treatment 0.1193 0.00388 0.23 0.1078 -0.00532 -0.34 -0.0814 -0.1983 3023520 ChemDiv3_003561 C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B20 compound treatment 0.4369 0.321 18.8 0.3974 0.284 18.25 26.1967 0.9999 3023521 ChemDiv3_003562 COc1cccc(c1)C(=O)CN2C3=NCCCN3c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B21 compound treatment 0.1111 -0.00432 -0.25 0.1049 -0.00823 -0.53 -0.5521 -0.9431 1225293 ChemDiv3_003563 CCOC(=O)c1cnc2ccc(cc2c1N3CC4(C)CC3CC(C)(C)C4)C(=O)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B22 compound treatment 0.1107 -0.00472 -0.28 0.1022 -0.0109 -0.7 -0.6912 -0.917 3023522 ChemDiv3_003564 Clc1snc(C(=O)Nc2ccc(I)cc2)c1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B23 mock treatment 0.1177 0.00228 0.13 0.1066 -0.00653 -0.42 -0.202 -0.4595 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 B24 mock treatment 0.1093 -0.00612 -0.36 0.1106 -0.00252 -0.16 -0.3677 -0.9358 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C01 compound treatment 0.1124 -0.00302 -0.18 0.096 -0.0171 -1.1 -0.9023 -0.8104 3023523 ChemDiv3_003565 COc1ccccc1N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C02 compound treatment 0.1098 -0.00562 -0.33 0.1048 -0.00833 -0.53 -0.6104 -0.9728 1788093 ChemDiv3_003566 CC(CS(=O)(=O)c1ccc(C)cc1S(=O)(=O)CC(C)N2CCOCC2)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C03 compound treatment 0.1392 0.0238 1.39 0.1047 -0.00843 -0.54 0.6008 0.4027 1737011 ChemDiv3_003567 CC(C)c1nc(N2CCN(CC2)C(=S)NC3CCCCC3)c(C#N)c4CCCCc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C04 compound treatment 0.1294 0.014 0.82 0.1044 -0.00873 -0.56 0.1819 0.1836 3023524 ChemDiv3_003568 C[N+](C)(CC=C)CC#Cc1ccccc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C05 compound treatment 0.1367 0.0213 1.24 0.1029 -0.0102 -0.66 0.4157 0.2955 3118210 ChemDiv3_003569 COc1ccccc1N(CC(=O)Nc2ccccc2)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C06 compound treatment 0.1249 0.00948 0.55 0.1041 -0.00903 -0.58 -0.0178 -0.0222 1699766 ChemDiv3_003570 C(C1OCc2ccccc2CO1)N3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C07 compound treatment 0.0842 -0.0312 -1.83 0.0693 -0.0438 -2.81 -3.2803 -0.9781 3118211 ChemDiv3_003571 CS(=O)(=O)N(Cc1ccccc1Cl)c2ccc(cc2)C(=O)Nc3ccc4OCOc4c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C08 compound treatment 0.2108 0.0954 5.58 0.1724 0.0593 3.81 6.6344 0.9826 3118212 ChemDiv3_003572 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCCCC2)c3ccc(C)c(Cl)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C09 compound treatment 0.115 -4.22E-4 -0.02 0.0979 -0.0152 -0.98 -0.7086 -0.7247 1301544 ChemDiv3_003573 Cc1onc(c1C(=O)NC(C)(C)CO)c2c(Cl)cccc2Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C10 compound treatment 0.1304 0.015 0.88 0.1034 -0.00972 -0.62 0.1779 0.1654 3118213 ChemDiv3_003574 CCOC(=O)c1cc(CC)sc1/N=C/C2C(=O)NC(=S)NC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C11 compound treatment 0.3921 0.277 16.18 0.1883 0.0752 4.83 14.8526 0.8797 1870864 ChemDiv3_003575 CC(C)c1ccc(cc1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C12 compound treatment 0.1095 -0.00592 -0.35 0.1066 -0.00653 -0.42 -0.541 -0.9955 1314792 ChemDiv3_003576 Cc1cc(=O)oc2cc(OCC(=O)NCc3cccnc3)ccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C13 compound treatment 0.1446 0.0292 1.71 0.0986 -0.0145 -0.93 0.5471 0.2814 1372263 ChemDiv3_003577 CCc1ccc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C14 compound treatment 1.1537 1.04 60.71 1.0568 0.944 60.58 85.7674 1.0 3023525 ChemDiv3_003578 CC/N=C/1\SC(CC(=O)Nc2cccc(c2)C(=O)O)C(=O)N1CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C15 compound treatment 0.0874 -0.028 -1.64 0.0937 -0.0194 -1.25 -2.0404 -0.9909 3118214 ChemDiv3_003579 Cc1cccc(c1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C16 compound treatment 2.0538 1.94 113.35 1.4224 1.31 84.05 139.5808 0.9892 3023526 ChemDiv3_003580 CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C17 compound treatment 0.1324 0.017 0.99 0.1193 0.00617 0.4 0.9823 0.9189 1440542 ChemDiv3_003581 CCN1C(=O)NC(C2=C1CCCC2=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C18 compound treatment 0.1936 0.0782 4.57 0.167 0.0539 3.46 5.6781 0.9905 1435850 ChemDiv3_003582 Cc1cc(C)cc(OC2CCCCC2NS(=O)(=O)c3ccc(Cl)cc3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C19 compound treatment 0.1058 -0.00962 -0.56 0.1042 -0.00893 -0.57 -0.803 -1.0 1879422 ChemDiv3_003583 Cc1onc(c1C(=O)n2nnc3ccccc23)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C20 compound treatment 0.134 0.0186 1.09 0.1105 -0.00263 -0.17 0.649 0.5904 1610175 ChemDiv3_003584 Oc1cc2ccccc2cc1C(=O)OCC(=O)c3ccc(OCc4ccccc4)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C21 compound treatment 0.0949 -0.0205 -1.2 0.0854 -0.0277 -1.78 -2.1071 -0.9816 3023527 ChemDiv3_003585 CCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C22 compound treatment 0.1374 0.022 1.29 0.1114 -0.00173 -0.11 0.8305 0.6438 1145589 ChemDiv3_003586 N#Cc1c2CCCc2c(NCCN3CCCCC3)n4c5ccccc5nc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C23 mock treatment 0.1289 0.0135 0.79 0.112 -0.00112 -0.07 0.5062 0.6396 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 C24 mock treatment 0.1252 0.00978 0.57 0.1253 0.0122 0.78 0.957 0.9882 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D01 compound treatment 1.843 1.73 101.02 1.6182 1.51 96.62 139.7525 0.9998 3023528 ChemDiv3_003587 CC(=O)NC1C(=O)SC1(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D02 compound treatment 0.1186 0.00318 0.19 0.1036 -0.00953 -0.61 -0.301 -0.4709 1694459 ChemDiv3_003588 CC(C)OC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D03 compound treatment 0.1723 0.0569 3.33 0.1784 0.0653 4.19 5.3148 0.9935 3023529 ChemDiv3_003589 Oc1ccccc1/C=C/2\SC(=NC2=O)N3CCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D04 compound treatment 0.1083 -0.00712 -0.42 0.0931 -0.02 -1.29 -1.2035 -0.8906 1245012 ChemDiv3_003590 Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D05 compound treatment 0.1494 0.034 1.99 0.142 0.0289 1.85 2.7157 0.9994 3023530 ChemDiv3_003591 Cc1ccc(C#N)c(SCc2nnc(o2)c3ccc(Cl)cc3)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D06 compound treatment 0.1779 0.0625 3.65 0.1411 0.028 1.8 3.8532 0.9465 1788087 ChemDiv3_003592 COc1cc2c(cc1NC(=O)Cc3ccccc3)oc4ccccc42 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D07 compound treatment 0.1099 -0.00552 -0.32 0.1105 -0.00263 -0.17 -0.3475 -0.954 1917902 ChemDiv3_003593 OC(=O)CC/N=C\1/CCCc2ccccc2N1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D08 compound treatment 0.1153 -1.22E-4 -0.01 0.1009 -0.0122 -0.78 -0.56 -0.7135 1538253 ChemDiv3_003594 CC(C)(C)Nc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D09 compound treatment 0.1246 0.00918 0.54 0.1111 -0.00202 -0.13 0.2876 0.5208 3023531 ChemDiv3_003595 Cc1ccccc1N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c5ccccc35)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D10 compound treatment 0.1014 -0.014 -0.82 0.0999 -0.0132 -0.85 -1.1801 -0.9998 3118215 ChemDiv3_003596 Cc1sc2c(c1C)c(=O)n(c3ccccc3)c4nnc(SCC=C)n42 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D11 compound treatment 0.1172 0.00178 0.1 0.108 -0.00513 -0.33 -0.1591 -0.4612 3023532 ChemDiv3_003597 FC(F)(F)C(NC(=O)OC1CCCC1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D12 compound treatment 0.2295 0.114 6.67 0.1245 0.0114 0.73 5.2333 0.7799 3118216 ChemDiv3_003598 Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D13 compound treatment 0.1071 -0.00832 -0.49 0.1072 -0.00592 -0.38 -0.6131 -0.9926 1699463 ChemDiv3_003599 S=C(NCCc1c[nH]c2ccccc12)NCCc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D14 compound treatment 0.1146 -8.22E-4 -0.05 0.1068 -0.00632 -0.41 -0.3211 -0.7853 3023533 ChemDiv3_003600 CCOC(=O)C1=C(O)CCN(C)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D15 compound treatment 0.1022 -0.0132 -0.77 0.0982 -0.0149 -0.96 -1.2242 -0.9943 3118217 ChemDiv3_003601 Fc1ccc(cc1)C2CC(=O)C(=CNCCN3CCN(CC3)C(=S)Nc4ccccc4)C(=O)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D16 compound treatment 0.1088 -0.00662 -0.39 0.091 -0.0221 -1.42 -1.2781 -0.8682 3023534 ChemDiv3_003602 COC(=O)N(C)CC1Cc2ccccc2O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D17 compound treatment 0.6694 0.554 32.39 0.4077 0.295 18.91 36.2778 0.9672 3118351 ChemDiv3_003603 CC1(C)CC(=O)c2cc(C(=O)NCCC3=CCCCC3)c(=O)n(c4ccccc4)c2C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D18 compound treatment 0.0893 -0.0261 -1.53 0.0829 -0.0302 -1.94 -2.4521 -0.993 1642387 ChemDiv3_003604 CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D19 compound treatment 0.1518 0.0364 2.13 0.1063 -0.00683 -0.44 1.1944 0.5499 3118352 ChemDiv3_003605 CC(C)(C)N1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D20 compound treatment 0.3983 0.283 16.54 0.1153 0.00217 0.14 11.7953 0.713 3023535 ChemDiv3_003606 Clc1ccc(Cn2c(NC(=O)C3CCCCC3)nc4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D21 compound treatment 0.097 -0.0184 -1.08 0.1008 -0.0123 -0.79 -1.3212 -0.9885 1181214 ChemDiv3_003607 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NC4CC(C)(C)NC(C)(C)C4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D22 compound treatment 0.1077 -0.00772 -0.45 0.0923 -0.0208 -1.34 -1.2646 -0.8962 3023536 ChemDiv3_003608 Cc1ccc(NCc2ccc(Cl)nc2)c(NCc3ccc(Cl)nc3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D23 mock treatment 0.1139 -0.00152 -0.09 0.0992 -0.0139 -0.89 -0.695 -0.7737 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 D24 mock treatment 0.1294 0.014 0.82 0.1271 0.014 0.9 1.2123 0.9989 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E01 compound treatment 0.1114 -0.00402 -0.24 0.0989 -0.0142 -0.91 -0.812 -0.8611 3118353 ChemDiv3_003609 CS(=O)(=O)N(CC(=O)NCc1ccccc1)c2cc(ccc2Cl)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E02 compound treatment 1.8839 1.77 103.41 1.8837 1.77 113.66 153.4955 0.9989 3023537 ChemDiv3_003610 C=CCN1C(=O)/C(=C/c2c(nc3ccccn3c2=O)N4CCCCC4)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E03 compound treatment 0.12 0.00458 0.27 0.1315 0.0184 1.18 1.0234 0.8461 3118354 ChemDiv3_003611 CCCCc1nc2sc3c(Cl)ncnc3c2c4CC(C)(C)OCc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E04 compound treatment 0.133 0.0176 1.03 0.1133 1.75E-4 0.01 0.7348 0.7148 1442521 ChemDiv3_003612 C=CC[N+]1(CC#Cc2ccccc2)CCOCC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E05 compound treatment 0.1386 0.0232 1.36 0.0997 -0.0134 -0.86 0.349 0.2173 1231207 ChemDiv3_003613 COc1ccccc1N(CC(=O)N2CCN(CC2)c3ccccc3OC)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E06 compound treatment 0.1252 0.00978 0.57 0.1234 0.0103 0.66 0.8707 0.9975 1028555 ChemDiv3_003614 O=C1CCN(Cc2ccccc2)C(=O)N1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E07 compound treatment 2.2249 2.11 123.35 1.9857 1.87 120.21 172.2254 0.9999 3118355 ChemDiv3_003615 CN1C(=O)/C(=C/c2c(nc3c(C)cccn3c2=O)N4CCCC4)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E08 compound treatment 0.1727 0.0573 3.35 0.1423 0.0292 1.87 3.6927 0.9623 1863421 ChemDiv3_003616 O=C(NCCc1ccccc1)c2cc3c(ccc4ccccc34)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E09 compound treatment 0.1446 0.0292 1.71 0.131 0.0179 1.15 2.0179 0.9814 3023538 ChemDiv3_003617 Cc1cc2nc(NC3=NC(O)C=C(CSc4nc5ccccc5[nH]4)N3)nc(C)c2cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E10 compound treatment 0.0943 -0.0211 -1.24 0.0832 -0.0299 -1.92 -2.2317 -0.9772 3118356 ChemDiv3_003618 CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)scc1c3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E11 compound treatment 0.4741 0.359 20.97 0.6508 0.538 34.52 39.2374 0.9715 1870801 ChemDiv3_003619 Cc1ccc(cc1Cl)n2c(=O)oc3ccc(Cl)cc3c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E12 compound treatment 0.96 0.845 49.39 1.0624 0.949 60.94 78.0124 0.9946 3118357 ChemDiv3_003620 CC(Oc1ccc(Cl)cc1Cl)C(=O)NC2=NN(C(=O)C2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E13 compound treatment 0.1669 0.0515 3.01 0.1144 0.00128 0.08 2.1864 0.7261 1610886 ChemDiv3_003621 CCc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E14 compound treatment 0.1578 0.0424 2.48 0.1133 1.75E-4 0.01 1.7602 0.7103 3023539 ChemDiv3_003622 Cc1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)c(C)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E15 compound treatment 0.156 0.0406 2.37 0.1253 0.0122 0.78 2.2305 0.8928 3118358 ChemDiv3_003623 COc1cc(/C=N\c2ccc(O)cc2)ccc1OC(=O)CC3SC(=O)NC3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E16 compound treatment 0.2431 0.128 7.47 0.1978 0.0847 5.44 9.1229 0.9878 3118359 ChemDiv3_003624 O=C(NC(Nc1sc2CCCCc2c1C#N)C(=O)c3cccs3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E17 compound treatment 0.1356 0.0202 1.18 0.1608 0.0477 3.06 2.9984 0.9141 1490011 ChemDiv3_003625 Cc1ccc(CCP(=O)(O)CCC(=O)O)cn1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E18 compound treatment 0.1423 0.0269 1.57 0.1411 0.028 1.8 2.3812 0.9978 3023540 ChemDiv3_003626 OC(=O)c1c(F)c(F)cc2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E19 compound treatment 0.1197 0.00428 0.25 0.1131 -2.5E-5 0.0 0.1758 0.7026 1413652 ChemDiv3_003627 Cc1onc(c1C(=O)NCc2ccc3OCOc3c2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E20 compound treatment 0.1957 0.0803 4.69 0.1879 0.0748 4.8 6.7136 0.9999 3023541 ChemDiv3_003628 N#Cc1cc2N(Cc3ccccc3)CCN(Cc4ccccc4)c2cc1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E21 compound treatment 0.1813 0.0659 3.85 0.1401 0.027 1.73 3.9484 0.9349 3118360 ChemDiv3_003629 Clc1ccc(cc1)C(=O)/C=C/N2CCOCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E22 compound treatment 0.1591 0.0437 2.55 0.1419 0.0288 1.85 3.1122 0.9873 1455387 ChemDiv3_003630 CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc4ccncc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E23 mock treatment 0.1276 0.0122 0.71 0.1053 -0.00783 -0.5 0.1483 0.1702 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 E24 mock treatment 0.1217 0.00628 0.37 0.119 0.00587 0.38 0.5263 0.9999 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F01 compound treatment 0.1197 0.00428 0.25 0.129 0.0159 1.02 0.8975 0.8553 1286483 ChemDiv3_003631 O=c1n(CN2CCCCC2)nc3-c4ccccc4-c5cccc1c53 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F02 compound treatment 0.0963 -0.0191 -1.12 0.1009 -0.0122 -0.78 -1.3456 -0.985 1204240 ChemDiv3_003632 CC1CN(Cc2c(O)ccc3c(=O)c(coc23)c4ccccc4)CC(C)O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F03 compound treatment 2.111 2.0 116.69 1.642 1.53 98.15 151.9143 0.9963 3023542 ChemDiv3_003633 CCC1(C)NN(C(=S)N1)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F04 compound treatment 0.1057 -0.00972 -0.57 0.1019 -0.0112 -0.72 -0.9115 -0.9931 3118361 ChemDiv3_003634 C1C(Nc2nnnn2C1c3cccs3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F05 compound treatment 0.127 0.0116 0.68 0.1183 0.00517 0.33 0.7136 0.9463 3118362 ChemDiv3_003635 NC(=O)C1CCN(CC1)C(=O)/C(=C/c2ccco2)/NC(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F06 compound treatment 0.1015 -0.0139 -0.81 0.1202 0.00707 0.45 -0.2545 -0.273 1239837 ChemDiv3_003636 O=C(CCc1ccccc1)NCc2ccccn2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F07 compound treatment 0.1087 -0.00672 -0.39 0.1138 6.75E-4 0.04 -0.2473 -0.6254 3023543 ChemDiv3_003637 C(/N=C/1\CCCCN1)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F08 compound treatment 0.0985 -0.0169 -0.99 0.116 0.00288 0.18 -0.5692 -0.5655 3118363 ChemDiv3_003638 CC1C(NC(C(C)C1=O)c2ccccc2C)c3ccccc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F09 compound treatment 2.1675 2.05 120.0 2.0707 1.96 125.67 173.7104 0.9997 3118364 ChemDiv3_003639 C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c4ccccc24)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F10 compound treatment 0.1077 -0.00772 -0.45 0.11 -0.00313 -0.2 -0.4611 -0.9333 3023595 ChemDiv3_003640 CC(C)CSc1nc2sc3COC(C)(C)Cc3c2c(=O)n1CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F11 compound treatment 0.1072 -0.00822 -0.48 0.112 -0.00112 -0.07 -0.391 -0.8043 3023596 ChemDiv3_003641 Cc1cccnc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F12 compound treatment 0.126 0.0106 0.62 0.119 0.00587 0.38 0.7041 0.9718 3023597 ChemDiv3_003642 C=CCn1c(=O)n(CC=C)c2cccc3cccc1c32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F13 compound treatment 0.0928 -0.0226 -1.32 0.0912 -0.0219 -1.41 -1.9306 -0.9995 1391530 ChemDiv3_003643 COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F14 compound treatment 0.1866 0.0712 4.16 0.1313 0.0182 1.17 3.7681 0.8717 3023598 ChemDiv3_003644 CC(=O)NS(=O)(=O)c1ccc(cc1)c2ccc(/C=C/3\C(=C(C#N)C(=O)N(CCCO)C3=O)C)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F15 compound treatment 0.0947 -0.0207 -1.21 0.1053 -0.00783 -0.5 -1.212 -0.924 3023599 ChemDiv3_003645 Cc1cccc(NC(=S)N(CCCNC2=CC(=O)CC(C)(C)C2)C3CCCCC3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F16 compound treatment 0.123 0.00758 0.44 0.1195 0.00637 0.41 0.6027 0.9992 1521665 ChemDiv3_003646 Cc1ccc(OCCN2CCN(CC2)c3cc(C)c(C#N)c4nc5ccccc5n34)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F17 compound treatment 0.1035 -0.0119 -0.7 0.1129 -2.25E-4 -0.01 -0.5032 -0.7216 3023600 ChemDiv3_003647 CCN(CC)CC#CCN1c2ccccc2Sc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F18 compound treatment 0.221 0.106 6.17 0.1969 0.0838 5.38 8.1683 0.9976 1373357 ChemDiv3_003648 CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN4CCOCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F19 compound treatment 0.1077 -0.00772 -0.45 0.1138 6.75E-4 0.04 -0.2886 -0.6363 3023601 ChemDiv3_003649 CCOC(=O)c1cc(c2ccccc2)n(n1)c3ccccc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F20 compound treatment 0.0958 -0.0196 -1.15 0.1061 -0.00703 -0.45 -1.1302 -0.9168 3118365 ChemDiv3_003650 O=C(Nc1nc2ccccc2n1CCN3CCOCC3)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F21 compound treatment 0.1182 0.00278 0.16 0.1159 0.00278 0.18 0.2408 0.9989 3023602 ChemDiv3_003651 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC(=O)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F22 compound treatment 0.3379 0.222 13.01 0.2566 0.143 9.21 15.7119 0.9857 1866848 ChemDiv3_003652 CCOC(=O)CN(C1SC(=O)N(Cc2cccc(c2)C(=O)O)C1=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F23 mock treatment 0.1166 0.00118 0.07 0.1114 -0.00173 -0.11 -0.0296 -0.2269 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 F24 mock treatment 0.1228 0.00738 0.43 0.1162 0.00307 0.2 0.4447 0.9372 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G01 compound treatment 0.1387 0.0233 1.36 0.1368 0.0237 1.52 2.0372 0.9985 3118366 ChemDiv3_003653 COC(=O)C1=CN(C=C(C1c2ccc(F)cc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G02 compound treatment 2.2431 2.13 124.42 2.0601 1.95 124.99 176.3552 1.0 3023603 ChemDiv3_003654 CCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(CC=C)C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G03 compound treatment 0.1077 -0.00772 -0.45 0.11 -0.00313 -0.2 -0.4611 -0.9333 3118367 ChemDiv3_003655 CCCc1nc2sc3c(Cl)ncnc3c2c4CCCCc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G04 compound treatment 0.114 -0.00142 -0.08 0.0951 -0.018 -1.16 -0.877 -0.756 3023604 ChemDiv3_003656 COCN(C#N)c1nc(nc(n1)N(C)C)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G05 compound treatment 0.1171 0.00168 0.1 0.1112 -0.00193 -0.12 -0.018 -0.114 3118368 ChemDiv3_003657 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G06 compound treatment 0.1132 -0.00222 -0.13 0.0975 -0.0156 -1.0 -0.8011 -0.7921 3023605 ChemDiv3_003658 COc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G07 compound treatment 2.2586 2.14 125.32 2.0756 1.96 125.98 177.6996 1.0 3118494 ChemDiv3_003659 CN(C)c1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(C)C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G08 compound treatment 0.9987 0.883 51.65 0.9703 0.857 55.03 75.4319 0.9995 3023606 ChemDiv3_003660 O=C1N=C(SC1=C2CCCC2)N3CCOCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G09 compound treatment 0.1045 -0.0109 -0.64 0.1023 -0.0108 -0.69 -0.943 -0.9991 3118495 ChemDiv3_003661 NC(=N)/N=c\1/[nH]c(=O)c2ccccc2[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G10 compound treatment 0.1242 0.00878 0.51 0.1103 -0.00283 -0.18 0.2347 0.4312 3023607 ChemDiv3_003662 CCOC(=O)c1cc(C)sc1/N=C/C2C(=O)CCCC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G11 compound treatment 0.102 -0.0134 -0.78 0.1182 0.00507 0.33 -0.3246 -0.382 3118496 ChemDiv3_003663 CCc1ccc(cc1)C2CC(=NN2C(=O)CCCC(=O)O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G12 compound treatment 0.1233 0.00788 0.46 0.1163 0.00317 0.2 0.4699 0.9327 1155587 ChemDiv3_003664 COC1(OC(=O)c2ccccc21)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G13 compound treatment 0.1042 -0.0112 -0.66 0.0895 -0.0236 -1.52 -1.5364 -0.9298 1357257 ChemDiv3_003665 CCc1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G14 compound treatment 0.1255 0.0101 0.59 0.12 0.00687 0.44 0.7288 0.9898 1610546 ChemDiv3_003666 OC(=O)c1cccnc1SC2CC(=O)N(Cc3ccccc3)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G15 compound treatment 0.1148 -6.22E-4 -0.04 0.1334 0.0203 1.3 0.8946 0.6871 1448429 ChemDiv3_003667 CCOC(=O)Nc1nc2ccc(OC)cc2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G16 compound treatment 0.1152 -2.22E-4 -0.01 0.1102 -0.00293 -0.19 -0.1419 -0.7542 1873982 ChemDiv3_003668 CC(C)OC(=O)C1=C(C)NC(=O)NC1c2cn(nc2c3ccc(OC(C)C)cc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G17 compound treatment 0.1291 0.0137 0.8 0.1349 0.0218 1.4 1.554 0.9649 1605638 ChemDiv3_003669 CN(CP(=O)(O)CN1CCCCC1)C=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G18 compound treatment 0.1563 0.0409 2.39 0.1313 0.0182 1.17 2.5153 0.9456 1298680 ChemDiv3_003670 CCN1C2C(C(=NC2Nc3ccccc13)OC)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G19 compound treatment 2.4241 2.31 135.0 2.3472 2.23 143.42 196.8715 0.9995 3023608 ChemDiv3_003671 CC(C)(C)C(=O)NC1CCSC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G20 compound treatment 0.1295 0.0141 0.82 0.1167 0.00357 0.23 0.7444 0.871 3023609 ChemDiv3_003672 CN/1C(=O)CS\C1=N\c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G21 compound treatment 0.1163 8.78E-4 0.05 0.1044 -0.00873 -0.56 -0.3597 -0.6396 3118497 ChemDiv3_003673 CCCCC1=NN(C(=O)C2CC2)C(O)(C1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G22 compound treatment 0.1534 0.038 2.22 0.1474 0.0343 2.2 3.1262 1.0 1600165 ChemDiv3_003674 CCc1c(C)c(C#N)c2nc3ccccc3n2c1N4CCN(CCO)CC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G23 mock treatment 0.1132 -0.00222 -0.13 0.1026 -0.0105 -0.68 -0.5696 -0.8279 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 G24 mock treatment 0.1005 -0.0149 -0.87 0.1059 -0.00723 -0.46 -0.945 -0.9563 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H01 compound treatment 0.1367 0.0213 1.24 0.1255 0.0124 0.79 1.4416 0.9765 3118498 ChemDiv3_003675 CC(C)(C)C1=CC(=O)c2c(O)c(ccc2C1=O)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H02 compound treatment 0.1077 -0.00772 -0.45 0.1087 -0.00443 -0.28 -0.5202 -0.975 1535282 ChemDiv3_003676 CC(C)COC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H03 compound treatment 0.1125 -0.00292 -0.17 0.1124 -7.25E-4 -0.05 -0.1537 -0.8681 1658754 ChemDiv3_003677 Cc1ccc(cc1)N2CCN(C2c3cccs3)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H04 compound treatment 0.136 0.0206 1.2 0.127 0.0139 0.89 1.4807 0.989 1871037 ChemDiv3_003678 CCc1ccc(cc1)N2C(=O)CC(Sc3ccccn3)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H05 compound treatment 0.0999 -0.0155 -0.91 0.1093 -0.00383 -0.25 -0.8154 -0.8672 3118499 ChemDiv3_003679 Brc1ccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)c(Br)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H06 compound treatment 0.1075 -0.00792 -0.46 0.1082 -0.00492 -0.32 -0.5511 -0.9827 1785758 ChemDiv3_003680 COC(=O)c1cn(C(=O)CCc2ccccc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H07 compound treatment 0.1371 0.0217 1.27 0.1355 0.0224 1.44 1.912 0.9981 1468921 ChemDiv3_003681 Cc1cc(C)c2c(N)c(sc2n1)C(=O)Nc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H08 compound treatment 0.1047 -0.0107 -0.63 0.1102 -0.00293 -0.19 -0.5761 -0.8802 3118500 ChemDiv3_003682 O=C(Nc1c2CCCc2nc3CCCCc13)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H09 compound treatment 0.1416 0.0262 1.53 0.1398 0.0267 1.71 2.2933 0.9984 3118501 ChemDiv3_003683 Cc1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)N4CCOCC4)c5ccccc35)/C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H10 compound treatment 0.1115 -0.00392 -0.23 0.1036 -0.00953 -0.61 -0.5945 -0.9104 3023610 ChemDiv3_003684 CSc1nc2sc3CCCc3c2c(=O)n1CC(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H11 compound treatment 0.1064 -0.00902 -0.53 0.1122 -9.25E-4 -0.06 -0.415 -0.7818 3023611 ChemDiv3_003685 Cc1ccc(C)c(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H12 compound treatment 0.1236 0.00818 0.48 0.1302 0.0171 1.1 1.1132 0.9309 3118502 ChemDiv3_003686 O=c1n(Cc2ccccc2)c3cccc4cccc(n1Cc5ccccc5)c43 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H13 compound treatment 0.1028 -0.0126 -0.74 0.116 0.00288 0.18 -0.3914 -0.5144 1457236 ChemDiv3_003687 CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H14 compound treatment 0.1128 -0.00262 -0.15 0.1159 0.00278 0.18 0.0176 0.0747 1170967 ChemDiv3_003688 CCOC1(NC(=O)c2ccccc2)C(=CC(=O)C=C1C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H15 compound treatment 0.1085 -0.00692 -0.4 0.0955 -0.0176 -1.13 -1.0863 -0.904 1870851 ChemDiv3_003689 Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC=C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H16 compound treatment 0.1125 -0.00292 -0.17 0.1154 0.00228 0.15 -0.0175 -0.0781 1633513 ChemDiv3_003690 CCc1c(C)c(C#N)c2nc3ccccc3n2c1N4CCN(Cc5cc(Cl)ccc5OC)CC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H17 compound treatment 0.1079 -0.00752 -0.44 0.1388 0.0257 1.65 0.8544 0.5009 1255680 ChemDiv3_003691 CC(C)(C)NC(=O)c1cccc(NC(=O)CCC(=O)O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H18 compound treatment 0.1051 -0.0103 -0.6 0.1081 -0.00503 -0.32 -0.6549 -0.9569 3023612 ChemDiv3_003692 Cc1cc(o[n+]1C)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H19 compound treatment 0.1208 0.00538 0.31 0.0981 -0.015 -0.96 -0.4597 -0.4531 3118503 ChemDiv3_003693 CCCOc1ccc(/C=C/C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H20 compound treatment 0.1574 0.042 2.45 0.1329 0.0198 1.27 2.6334 0.9529 3023613 ChemDiv3_003694 CCOc1cccc(OCC)c2c(C)[o+]c(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H21 compound treatment 0.1077 -0.00772 -0.45 0.1132 7.5E-5 0.0 -0.3159 -0.6995 3118504 ChemDiv3_003695 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC(=O)c4cccnc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H22 compound treatment 0.1083 -0.00712 -0.42 0.123 0.00987 0.63 0.1538 0.2027 3023614 ChemDiv3_003696 CCCCS(=O)(=O)N=C1NCN(CN1)C2CCN(Cc3ccccc3)CC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H23 mock treatment 0.102 -0.0134 -0.78 0.1071 -0.00603 -0.39 -0.8285 -0.9468 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 H24 mock treatment 0.1038 -0.0116 -0.68 0.0941 -0.019 -1.22 -1.3441 -0.9617 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I01 compound treatment 0.1593 0.0439 2.57 0.1278 0.0147 0.94 2.4804 0.9075 3118505 ChemDiv3_003697 COC(=O)C1=CN(C=C(C1c2cccc(O)c2)C(=O)OC)c3ccc(F)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I02 compound treatment 2.3817 2.27 132.52 2.2026 2.09 134.13 188.5545 1.0 3023615 ChemDiv3_003698 CNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(C)C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I03 compound treatment 0.1178 0.00238 0.14 0.1073 -0.00583 -0.37 -0.1661 -0.4163 1485518 ChemDiv3_003699 CCCc1nc2sc3c(ncnc3c2c4CCCCc14)N5CCCC5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I04 compound treatment 0.1056 -0.00982 -0.57 0.1135 3.75E-4 0.02 -0.3891 -0.6769 1560479 ChemDiv3_003700 CN(C)C(=S)N(C#N)c1nc(nc(n1)N(C)C)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I05 compound treatment 0.0985 -0.0169 -0.99 0.1046 -0.00852 -0.55 -1.0867 -0.961 3118506 ChemDiv3_003701 CCOc1ccc(cc1)N(C(C)C(=O)NCc2ccc(C)cc2)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I06 compound treatment 0.1189 0.00348 0.2 0.0995 -0.0136 -0.87 -0.4747 -0.5286 3118507 ChemDiv3_003702 COc1cccc(OCCSc2nc(cc(=O)[nH]2)c3ccccc3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I07 compound treatment 0.1497 0.0343 2.0 0.1136 4.75E-4 0.03 1.4389 0.7178 3023616 ChemDiv3_003703 C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc4ccccn4c2=O)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I08 compound treatment 0.2179 0.102 5.99 0.1547 0.0416 2.67 6.1245 0.9336 3118508 ChemDiv3_003704 CCOc1ccc(cc1)c2n[nH]c(=S)n2C3CCCC=C3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I09 compound treatment 0.1312 0.0158 0.92 0.1212 0.00808 0.52 1.0189 0.9628 3023617 ChemDiv3_003705 CSc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I10 compound treatment 0.1192 0.00378 0.22 0.1077 -0.00543 -0.35 -0.09 -0.2183 3118509 ChemDiv3_003706 CCOC(=O)c1c(CC(C)C)csc1/N=C/C2C(=O)CCCC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I11 compound treatment 0.1155 7.81E-5 0.0 0.114 8.75E-4 0.06 0.0429 0.7621 1633966 ChemDiv3_003707 CCCOc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I12 compound treatment 0.116 5.78E-4 0.03 0.111 -0.00213 -0.14 -0.0726 -0.5163 1787094 ChemDiv3_003708 CCOC(=O)C(C1CCCCC1)C(=O)Nc2cccc(C)n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I13 compound treatment 0.1171 0.00168 0.1 0.1021 -0.011 -0.71 -0.4311 -0.6033 1440221 ChemDiv3_003709 CCc1ccc(Oc2coc3cc(OC(C)C(=O)OC(C)C)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I14 compound treatment 0.0846 -0.0308 -1.8 0.0903 -0.0228 -1.47 -2.3105 -0.9947 3023618 ChemDiv3_003710 CCSc1nc(nc2CCCCc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I15 compound treatment 1.1603 1.04 61.1 0.5477 0.435 27.9 62.9308 0.9369 1433865 ChemDiv3_003711 Clc1ccc(cc1)c2nc(C#N)c(NCCc3ccccc3)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I16 compound treatment 0.1097 -0.00572 -0.33 0.1078 -0.00532 -0.34 -0.4783 -0.9999 3118635 ChemDiv3_003712 O=C1NC(=O)C(=Cc2cn(CCOc3ccc4OCOc4c3)c5ccccc25)C(=O)N1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I17 compound treatment 0.898 0.783 45.76 0.5551 0.442 28.37 52.421 0.9736 1334972 ChemDiv3_003713 NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C4CCC=CC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I18 compound treatment 0.4057 0.29 16.97 0.353 0.24 15.4 22.8912 0.9988 3118636 ChemDiv3_003714 COC(=O)C1=C(C)N(/C(=C/c2ccc(OC)cc2)/C1=O)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I19 compound treatment 2.0082 1.89 110.68 1.5042 1.39 89.3 141.4085 0.9943 3023619 ChemDiv3_003715 Cc1cc(Cl)ccc1OCCCC(=O)NC2CCSC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I20 compound treatment 0.4935 0.378 22.11 0.2697 0.157 10.05 22.7404 0.9364 1863329 ChemDiv3_003716 COc1ccc(CCCc2nnc(SCC(=O)NN)o2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I21 compound treatment 0.103 -0.0124 -0.73 0.109 -0.00413 -0.26 -0.7009 -0.9065 3023620 ChemDiv3_003717 OC1(CC(=NN1C(=O)C2CC2)C3CCCCC3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I22 compound treatment 0.1125 -0.00292 -0.17 0.1177 0.00458 0.29 0.0869 0.2556 1139133 ChemDiv3_003718 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I23 mock treatment 0.1082 -0.00722 -0.42 0.1078 -0.00532 -0.34 -0.5403 -0.9945 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 I24 mock treatment 0.1157 2.78E-4 0.02 0.1143 0.00118 0.08 0.0648 0.8403 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J01 compound treatment 0.1371 0.0217 1.27 0.0995 -0.0136 -0.87 0.2779 0.1804 1498091 ChemDiv3_003719 OC(=O)c1ccc(Nc2ncnc3n(Cc4ccccc4)ncc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J02 compound treatment 0.1133 -0.00212 -0.12 0.1026 -0.0105 -0.68 -0.5655 -0.8232 1326070 ChemDiv3_003720 O=C(COc1ccc2c(=O)c(coc2c1)c3ccccc3)OC4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J03 compound treatment 1.1458 1.03 60.25 1.1699 1.06 67.84 90.5747 0.9983 3023670 ChemDiv3_003721 Clc1ccc(cc1)c2nc3SCCCn3c(=O)c2C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J04 compound treatment 0.2275 0.112 6.55 0.1167 0.00357 0.23 4.7965 0.7314 1870982 ChemDiv3_003722 Cc1nc(=S)sn1c2nc(Nc3ccc(C)cc3)nc(Nc4ccc(C)cc4)n2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J05 compound treatment 0.1911 0.0757 4.43 0.1443 0.0312 2.0 4.5443 0.9357 1743126 ChemDiv3_003723 Cc1ccc(C)n1c2sc3CCCCc3c2C(=O)Nc4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J06 compound treatment 0.1006 -0.0148 -0.87 0.0938 -0.0193 -1.24 -1.4901 -0.9846 1262325 ChemDiv3_003724 CCOc1ccc(Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J07 compound treatment 0.089 -0.0264 -1.55 0.082 -0.0311 -2.0 -2.5054 -0.9919 3023671 ChemDiv3_003725 Cc1cc(C)c2c(n1)sc3c(=O)n(Cc4ccccc4Cl)nnc32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J08 compound treatment 0.1154 -2.19E-5 0.0 0.1119 -0.00123 -0.08 -0.0565 -0.7185 1740377 ChemDiv3_003726 CCCCC(CC)C(=O)Nc1c2CCCc2nc3CCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J09 compound treatment 2.0867 1.97 115.27 1.9664 1.85 118.97 165.6349 0.9999 3023672 ChemDiv3_003727 Cc1cc(/C=C\2/SC(=O)N(C2=O)c3ccccc3)c(C)n1c4cccnc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J10 compound treatment 0.4365 0.321 18.78 0.294 0.181 11.61 21.4865 0.9733 1371047 ChemDiv3_003728 CC1CCc2c(C1)sc3nc(NN)n(C)c(=O)c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J11 compound treatment 0.1038 -0.0116 -0.68 0.1044 -0.00873 -0.56 -0.8766 -0.9954 3023673 ChemDiv3_003729 CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J12 compound treatment 0.2506 0.135 7.9 0.1932 0.0801 5.14 9.2243 0.9783 3118637 ChemDiv3_003730 CC1=CC(c2ccc(Cl)cc2)n3nc(NC(=O)CCCC(=O)O)nc3N1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J13 compound treatment 0.1421 0.0267 1.56 0.1082 -0.00492 -0.32 0.8795 0.5526 1870817 ChemDiv3_003731 O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J14 compound treatment 0.1176 0.00218 0.13 0.1135 3.75E-4 0.02 0.1071 0.8261 1613843 ChemDiv3_003732 CC1(C)CC2(CCCN(C2)C(=S)Nc3ccccc3)CCO1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J15 compound treatment 1.1655 1.05 61.4 1.1889 1.08 69.06 92.2517 0.9983 1495361 ChemDiv3_003733 NC(=O)c1cc2C(=O)CCCc2n(c3ccccc3)c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J16 compound treatment 0.1221 0.00668 0.39 0.1176 0.00447 0.29 0.4793 0.9886 1259661 ChemDiv3_003734 CCCc1cc(NCCc2ccccc2)n3c4ccccc4nc3c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J17 compound treatment 0.1119 -0.00352 -0.21 0.1191 0.00597 0.38 0.1256 0.2885 1705780 ChemDiv3_003735 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J18 compound treatment 0.1193 0.00388 0.23 0.1066 -0.00653 -0.42 -0.1358 -0.2852 3023674 ChemDiv3_003736 CC[n+]1oc(cc1C)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J19 compound treatment 0.1007 -0.0147 -0.86 0.0877 -0.0254 -1.63 -1.7628 -0.9553 3118638 ChemDiv3_003737 COc1ccc(OCCCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J20 compound treatment 0.1664 0.051 2.98 0.1602 0.0471 3.02 4.2447 1.0 3023675 ChemDiv3_003738 CCOc1cccc(OCC)c2c(C)[n+](C)c(C)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J21 compound treatment 0.0958 -0.0196 -1.15 0.0996 -0.0135 -0.87 -1.4253 -0.9905 1594999 ChemDiv3_003739 C=CCOc1ccc2c3CCCc3c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J22 compound treatment 0.1078 -0.00762 -0.45 0.1091 -0.00402 -0.26 -0.4979 -0.9664 3118639 ChemDiv3_003740 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)C3CCN(Cc4ccccc4)CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J23 mock treatment 0.1175 0.00208 0.12 0.1243 0.0112 0.72 0.5932 0.8153 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 J24 mock treatment 0.1145 -9.22E-4 -0.05 0.1332 0.0201 1.29 0.8731 0.6769 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K01 compound treatment 0.1118 -0.00362 -0.21 0.1147 0.00157 0.1 -0.0783 -0.3335 1440044 ChemDiv3_003741 Nc1cc(=O)nc(SCC(=O)Nc2ccc(Cl)cn2)n1c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K02 compound treatment 0.1175 0.00208 0.12 0.1053 -0.00783 -0.5 -0.2693 -0.521 1668322 ChemDiv3_003742 Cc1cc(C(=S)N2CCOCC2)c(C)n1c3cccc(C)c3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K03 compound treatment 0.1118 -0.00362 -0.21 0.1088 -0.00433 -0.28 -0.3461 -0.9911 3023676 ChemDiv3_003743 CCOc1ccc(cc1)N(C(C)C(=O)N(C)Cc2ccccc2)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K04 compound treatment 0.0998 -0.0156 -0.91 0.0927 -0.0204 -1.31 -1.5731 -0.9844 1685444 ChemDiv3_003744 O=C(NCC1COc2ccccc2O1)c3cc4ccccc4o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K05 compound treatment 0.1053 -0.0101 -0.59 0.1101 -0.00302 -0.19 -0.5558 -0.8923 3118640 ChemDiv3_003745 CCOC(=O)N1CCN(CC1)C(=O)CN(c2cc(ccc2Cl)C(F)(F)F)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K06 compound treatment 0.1304 0.015 0.88 0.1149 0.00178 0.11 0.6999 0.7924 3023677 ChemDiv3_003746 COc1cccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K07 compound treatment 0.6593 0.544 31.8 0.2533 0.14 9.0 28.8515 0.8729 3118641 ChemDiv3_003747 CN1C(=O)/C(=C/c2c(Sc3ccccc3)nc4ccc(C)cn4c2=O)/SC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K08 compound treatment 1.8248 1.71 99.96 1.0838 0.971 62.31 114.742 0.9741 3023678 ChemDiv3_003748 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3nc4ccccc4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K09 compound treatment 0.1568 0.0414 2.42 0.1595 0.0464 2.98 3.816 0.9947 1788362 ChemDiv3_003749 O=C(Sc1ccccn1)N2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K10 compound treatment 0.1111 -0.00432 -0.25 0.1122 -9.25E-4 -0.06 -0.2207 -0.8501 3023679 ChemDiv3_003750 CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)scc1c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K11 compound treatment 0.2476 0.132 7.73 0.1682 0.0551 3.54 7.9654 0.9372 3118642 ChemDiv3_003751 OC(=O)c1ccccc1C(=O)n2c(COc3ccc(Cl)cc3Cl)nc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K12 compound treatment 0.1659 0.0505 2.95 0.1724 0.0593 3.81 4.7779 0.9921 3023680 ChemDiv3_003752 Cc1nn(c(C)c1Sc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K13 compound treatment 0.1164 9.78E-4 0.06 0.1065 -0.00663 -0.43 -0.2603 -0.6065 1193366 ChemDiv3_003753 CCc1ccc(Oc2coc3cc(OC(C)C(=O)OCC(C)C)ccc3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K14 compound treatment 0.271 0.156 9.1 0.2063 0.0932 5.98 10.6624 0.9793 3118643 ChemDiv3_003754 NNC(=O)CSc1nc(nc2CCCCc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K15 compound treatment 0.1267 0.0113 0.66 0.1583 0.0452 2.9 2.517 0.8463 3023681 ChemDiv3_003755 O=c1[nH]c(SC/C=C/c2ccccc2)nc3sc4CCCc4c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K16 compound treatment 0.2115 0.0961 5.62 0.1981 0.085 5.45 7.8299 0.9999 3118644 ChemDiv3_003756 COc1ccccc1OCCSc2nc(c([nH]2)c3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K17 compound treatment 0.1188 0.00338 0.2 0.1115 -0.00162 -0.1 0.0659 0.2951 3023682 ChemDiv3_003757 CC1(C)C(OC(=O)C2(CCCCC2)C1=O)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K18 compound treatment 0.6088 0.493 28.85 0.6045 0.491 31.54 42.7054 0.999 3118645 ChemDiv3_003758 COC(=O)C1=C(C)N/C(=C/c2ccccc2OC)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K19 compound treatment 0.0978 -0.0176 -1.03 0.0987 -0.0144 -0.93 -1.3834 -0.9986 3118646 ChemDiv3_003759 Cc1cc2ncn(C(=O)CCCOc3ccccc3)c2cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K20 compound treatment 0.1946 0.0792 4.63 0.1346 0.0215 1.38 4.2487 0.8795 1319748 ChemDiv3_003760 COc1ccc(CCCc2nnc(S)o2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K21 compound treatment 0.1044 -0.011 -0.64 0.109 -0.00413 -0.26 -0.643 -0.9228 3118647 ChemDiv3_003761 COc1ccc(CC(=O)N2N=C(CC2(O)C(C)(C)C)C(F)(F)F)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K22 compound treatment 0.2395 0.124 7.26 0.2654 0.152 9.78 12.0426 0.9892 1425470 ChemDiv3_003762 CC(=O)Nc1ccc(Nc2c3CCCCc3c(C#N)c4nc5ccccc5n24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K23 mock treatment 0.1122 -0.00322 -0.19 0.1123 -8.25E-4 -0.05 -0.1707 -0.8721 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 K24 mock treatment 0.1192 0.00378 0.22 0.1223 0.00918 0.59 0.5727 0.9104 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L01 compound treatment 0.1411 0.0257 1.5 0.1243 0.0112 0.72 1.569 0.9429 3118648 ChemDiv3_003763 CCOc1ccc(N/C=C/C2=[O+]C(C)(C)C(C)(C)O2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L02 compound treatment 0.206 0.0906 5.3 0.1965 0.0834 5.35 7.5299 1.0 1148259 ChemDiv3_003764 CCOC(=O)c1cnc2ccc(C)cc2c1Nc3ccc(cc3)N4CCOCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L03 compound treatment 0.1068 -0.00862 -0.5 0.1026 -0.0105 -0.68 -0.8343 -0.9896 1668601 ChemDiv3_003765 CCOc1ccc(cc1)N2C(=O)c3ccccc3NC2(CC)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L04 compound treatment 0.0982 -0.0172 -1.01 0.0863 -0.0268 -1.72 -1.9298 -0.9674 1871007 ChemDiv3_003766 CC1CC(C)(C)N(C(=O)CSc2nc(C)cc(C)n2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L05 compound treatment 0.1225 0.00708 0.41 0.117 0.00388 0.25 0.4686 0.9703 3118649 ChemDiv3_003767 Cc1ccc(cc1)N2C(=O)C(/C=N/Cc3ccc(cc3)C(=O)O)C(=O)NC2=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L06 compound treatment 0.1143 -0.00112 -0.07 0.1214 0.00827 0.53 0.3292 0.6151 1409959 ChemDiv3_003768 CCOc1nc(NC(C)(C)CO)nc(OCC)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L07 compound treatment 0.4035 0.288 16.85 0.3748 0.262 16.8 23.7898 1.0 3023683 ChemDiv3_003769 O=c1c(cc2[nH]c3ccccc3c2n1c4ccccc4)[n+]5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L08 compound treatment 0.1228 0.00738 0.43 0.1054 -0.00773 -0.5 -0.0456 -0.0694 1287509 ChemDiv3_003770 CCCn1c2CCCc2c(=N)c3CCCc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L09 compound treatment 0.131 0.0156 0.91 0.1301 0.017 1.09 1.4147 0.996 3118791 ChemDiv3_003771 Cc1ccc(/N=C/2\NC(=O)\C(=C/c3ccc4n(C)c(=O)n(C)c4c3)\S2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L10 compound treatment 0.13 0.0146 0.85 0.1151 0.00197 0.13 0.6924 0.8034 3023684 ChemDiv3_003772 CCOC(=O)c1sc(nc1C)N2N=C(C)/C(=C\c3ccco3)/C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L11 compound treatment 0.131 0.0156 0.91 0.1231 0.00997 0.64 1.0969 0.9851 1686077 ChemDiv3_003773 CCOc1cc(ccc1OCc2ccccc2F)C(=S)N3CCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L12 compound treatment 0.0759 -0.0395 -2.31 0.0734 -0.0397 -2.55 -3.4374 -0.9988 3023685 ChemDiv3_003774 O=C(Nc1nc2nc(cc(c3ccccc3)n2n1)c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L13 compound treatment 0.1659 0.0505 2.95 0.1684 0.0553 3.55 4.5963 0.9958 3118792 ChemDiv3_003775 COc1cc(NC=C2C(=O)c3ccccc3C2=O)cc(OC)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L14 compound treatment 0.1139 -0.00152 -0.09 0.1026 -0.0105 -0.68 -0.5407 -0.7934 3118793 ChemDiv3_003776 COc1ccc(/C=C/C(=O)NCC2(CCOCC2)c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L15 compound treatment 0.9188 0.803 46.98 0.9153 0.802 51.5 69.6315 0.9989 3023686 ChemDiv3_003777 COc1ccc(cc1)n2c3CC(C)(C)CC(=O)c3cc(C(=O)N)c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L16 compound treatment 0.1656 0.0502 2.93 0.1512 0.0381 2.44 3.8031 0.9959 1339113 ChemDiv3_003778 CCCc1cc(n2cnc3ccccc23)n4c5ccccc5nc4c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L17 compound treatment 0.124 0.00858 0.5 0.1319 0.0188 1.21 1.2069 0.9245 1197106 ChemDiv3_003779 COc1cc2nc(COc3ccccc3)oc(=O)c2cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L18 compound treatment 1.4269 1.31 76.69 1.1719 1.06 67.97 102.2885 0.9982 1224201 ChemDiv3_003780 CC1CN(CC(C)O1)C(=S)SCC(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L19 compound treatment 0.0956 -0.0198 -1.16 0.1078 -0.00532 -0.34 -1.0613 -0.8782 3023687 ChemDiv3_003781 CCCc1nnc2c3c4CCCCc4sc3ncn12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L20 compound treatment 0.1216 0.00618 0.36 0.1241 0.011 0.7 0.7536 0.9518 3118794 ChemDiv3_003782 CCOc1ccc/c(=N\C2CCCCC2)/c3c(C)n(C)c(C)c13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L21 compound treatment 0.1186 0.00318 0.19 0.1102 -0.00293 -0.19 -0.0014 -0.0052 1403487 ChemDiv3_003783 COC(=O)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L22 compound treatment 0.1202 0.00478 0.28 0.1065 -0.00663 -0.43 -0.1032 -0.2027 3118795 ChemDiv3_003784 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L23 mock treatment 0.1263 0.0109 0.64 0.1199 0.00677 0.43 0.7573 0.9828 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 L24 mock treatment 0.1152 -2.22E-4 -0.01 0.1177 0.00458 0.29 0.1985 0.6752 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M01 compound treatment 0.0999 -0.0155 -0.91 0.0842 -0.0289 -1.86 -1.9548 -0.9458 1167509 ChemDiv3_003785 CCCc1nc(NCc2ccccc2)c(C#N)c3CCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M02 compound treatment 1.3737 1.26 73.58 1.0699 0.957 61.42 95.4587 0.996 3023688 ChemDiv3_003786 CC(=O)NS(=O)(=O)c1ccc(cc1)c2ccc(/C=C\3/C(=O)NN(C3=O)c4cccc(Cl)c4)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M03 compound treatment 0.1594 0.044 2.57 0.1391 0.026 1.67 2.9975 0.978 3118796 ChemDiv3_003787 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M04 compound treatment 0.1285 0.0131 0.76 0.1146 0.00147 0.09 0.6077 0.7886 1306758 ChemDiv3_003788 CC(NC(=O)COc1ccccc1)C2COc3ccccc3O2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M05 compound treatment 0.1344 0.019 1.11 0.1046 -0.00852 -0.55 0.3977 0.3214 1714591 ChemDiv3_003789 COc1ccccc1N(CC(=O)NCc2ccco2)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M06 compound treatment 0.1198 0.00438 0.26 0.0853 -0.0278 -1.79 -1.082 -0.5996 1642367 ChemDiv3_003790 Cc1ccc(cc1)N2CCN(C2c3ccncc3)c4ccc(C)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M07 compound treatment 0.7044 0.589 34.44 0.2337 0.121 7.74 29.8266 0.8449 3118797 ChemDiv3_003791 C=CCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(Cc4ccc5OCOc5c4)C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M08 compound treatment 0.1307 0.0153 0.89 0.1029 -0.0102 -0.66 0.1676 0.1512 1732117 ChemDiv3_003792 CCC(=O)NC(=S)Nc1cc(ccc1OC)c2nc3ccccc3o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M09 compound treatment 0.1083 -0.00712 -0.42 0.097 -0.0161 -1.04 -1.0264 -0.9199 1788364 ChemDiv3_003793 Cc1nnc(SC(=O)N2c3ccccc3Sc4ccccc24)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M10 compound treatment 0.1421 0.0267 1.56 0.1161 0.00297 0.19 1.2381 0.7878 3118798 ChemDiv3_003794 CCOC(=O)c1c(C)c(C)sc1/N=C/C2C(=O)c3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M11 compound treatment 0.1184 0.00298 0.17 0.1004 -0.0127 -0.82 -0.4545 -0.5441 1693706 ChemDiv3_003795 OC(=O)c1cccc(c1)N2C(SCC2=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M12 compound treatment 0.8961 0.781 45.65 0.745 0.632 40.56 60.9625 0.9983 3118799 ChemDiv3_003796 COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M13 compound treatment 0.6718 0.556 32.53 0.6675 0.554 35.59 48.1701 0.999 1234541 ChemDiv3_003797 CC1CCc2[nH]c3ccc(cc3c2C1)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M14 compound treatment 0.1308 0.0154 0.9 0.1076 -0.00553 -0.35 0.3851 0.3983 1255457 ChemDiv3_003798 CN(C(=O)Oc1cccc2cccnc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M15 compound treatment 0.1719 0.0565 3.3 0.1342 0.0211 1.35 3.2919 0.9224 3023739 ChemDiv3_003799 CCOC(=O)c1c(C)c(C)sc1N2C(=O)C3ON(C(C3C2=O)c4ccccc4)c5ccccc5C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M16 compound treatment 0.1521 0.0367 2.14 0.1115 -0.00162 -0.1 1.4428 0.6719 3023740 ChemDiv3_003800 CN1C(=O)N(C)C(=O)C(=Cc2cn(Cc3noc(n3)c4ccc(C)cc4)c5ccccc25)C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M17 compound treatment 0.2514 0.136 7.95 0.1824 0.0693 4.45 8.7671 0.9623 3023741 ChemDiv3_003801 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3cc(nc4ccccc34)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M18 compound treatment 0.8108 0.695 40.66 0.7999 0.687 44.09 59.9276 0.9992 3023742 ChemDiv3_003802 COC(=O)C1=C(C)N/C(=C/c2cccs2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M19 compound treatment 0.1078 -0.00762 -0.45 0.1077 -0.00543 -0.35 -0.5614 -0.9926 3023743 ChemDiv3_003803 CC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C1)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M20 compound treatment 0.1623 0.0469 2.74 0.108 -0.00513 -0.33 1.7057 0.6178 3118800 ChemDiv3_003804 Sc1nnc(COc2ccc3CCCCc3c2)o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M21 compound treatment 0.1171 0.00168 0.1 0.1138 6.75E-4 0.04 0.1 0.9325 3118801 ChemDiv3_003805 COc1ccc(cc1)C2=NN(C(=O)c3ccccc3O)C(O)(C2)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M22 compound treatment 0.1514 0.036 2.1 0.1349 0.0218 1.4 2.4761 0.9803 1363934 ChemDiv3_003806 Cc1nccn1c2c3CCCCc3c(C#N)c4nc5ccccc5n24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M23 mock treatment 0.1181 0.00268 0.16 0.1114 -0.00173 -0.11 0.0324 0.1691 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 M24 mock treatment 0.1099 -0.00552 -0.32 0.1174 0.00428 0.27 -0.0343 -0.0809 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N01 compound treatment 0.1286 0.0132 0.77 0.1238 0.0107 0.69 1.0295 0.9983 3023744 ChemDiv3_003807 CCOC(=O)c1c(NC(=O)C)no[n+]1[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N02 compound treatment 0.1204 0.00498 0.29 0.126 0.0129 0.83 0.7903 0.9019 1330639 ChemDiv3_003808 CC(C)OC(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N03 compound treatment 0.1164 9.78E-4 0.06 0.1266 0.0135 0.87 0.6521 0.7522 3118802 ChemDiv3_003809 NC(=O)COc1ccc(/C=c\2/sc3nc4ccccc4n3c2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N04 compound treatment 0.1041 -0.0113 -0.66 0.1086 -0.00453 -0.29 -0.6735 -0.9316 3023745 ChemDiv3_003810 Cc1c(oc2ccc3c(C)cc(=O)oc3c12)/C(=N/O)/c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N05 compound treatment 0.1066 -0.00882 -0.52 0.1132 7.5E-5 0.0 -0.3614 -0.7005 3118803 ChemDiv3_003811 CCn1c(=N)n(CCOc2ccc(C)cc2)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N06 compound treatment 0.1326 0.0172 1.0 0.1063 -0.00683 -0.44 0.4005 0.3654 3118804 ChemDiv3_003812 Cc1[nH]nc2OC(=C(C#N)C(c12)c3cc(COc4ccccc4Cl)c(C)cc3C)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N07 compound treatment 0.8823 0.767 44.84 0.8431 0.73 46.86 64.8449 0.9998 1788734 ChemDiv3_003813 Clc1ccc2[nH]c3C(CCCc3c2c1)C(=O)N4CCN(CC4)C(=O)c5ccco5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N08 compound treatment 0.1004 -0.015 -0.88 0.1005 -0.0126 -0.81 -1.1942 -0.9992 1583570 ChemDiv3_003814 CCCCN1CCc2c1nc3ccc(Br)cc3c2N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N09 compound treatment 0.1324 0.017 0.99 0.1123 -8.25E-4 -0.05 0.6646 0.6684 3118805 ChemDiv3_003815 CCOC(=O)Cn1cc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(F)cc3)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N10 compound treatment 0.322 0.207 12.08 0.2664 0.153 9.84 15.4993 0.9948 3023746 ChemDiv3_003816 CC1SC(=S)N(C1=O)c2ccc(cc2)N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N11 compound treatment 0.168 0.0526 3.07 0.1354 0.0223 1.43 3.1852 0.9394 3023747 ChemDiv3_003817 S=C(N1CCCC1)c2c[nH]c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N12 compound treatment 0.1227 0.00728 0.43 0.1064 -0.00673 -0.43 -0.0043 -0.0071 3118806 ChemDiv3_003818 C1N2CN3CN1CC(C2)(C3)/N=C\c4cccnc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N13 compound treatment 0.1203 0.00488 0.29 0.1028 -0.0103 -0.66 -0.267 -0.37 3118807 ChemDiv3_003819 COc1cc(N/C(=C\2/C(=NN(C2=O)c3nc4ccccc4s3)C)/C)cc(OC)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N14 compound treatment 0.1292 0.0138 0.81 0.131 0.0179 1.15 1.3811 0.985 1134380 ChemDiv3_003820 CCCCN(C)c1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N15 compound treatment 2.1056 1.99 116.38 1.9872 1.87 120.31 167.3606 0.9999 3118808 ChemDiv3_003821 Cc1ccc(cc1)n2c3CCCC(=O)c3cc(C(=O)NC4CCSC4=O)c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N16 compound treatment 0.2479 0.132 7.75 0.2523 0.139 8.93 11.7953 0.9975 1534750 ChemDiv3_003822 CCN(CC)CCNc1c2CCCCc2c(C#N)c3nc4ccccc4n13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N17 compound treatment 0.1549 0.0395 2.31 0.1599 0.0468 3.0 3.7556 0.9916 1570102 ChemDiv3_003823 COc1ccc(CC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N18 compound treatment 0.1208 0.00538 0.31 0.1086 -0.00453 -0.29 0.017 0.0397 3118809 ChemDiv3_003824 CCc1nnc(NC(=O)c2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4C3=O)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N19 compound treatment 0.1158 3.78E-4 0.02 0.1059 -0.00723 -0.46 -0.3123 -0.6726 1492524 ChemDiv3_003825 O=c1oc(nc2sc3CCCCc3c12)c4cc5ccccc5o4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N20 compound treatment 0.1171 0.00168 0.1 0.1017 -0.0114 -0.73 -0.4492 -0.6071 3118810 ChemDiv3_003826 CC(CCC(=O)O)C1CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N21 compound treatment 0.123 0.00758 0.44 0.1262 0.0131 0.84 0.9069 0.9554 1224438 ChemDiv3_003827 CC(C)COC(=O)C(C)Oc1ccc2c3CCCc3c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N22 compound treatment 0.1154 -2.19E-5 0.0 0.1201 0.00698 0.45 0.3157 0.7051 3118945 ChemDiv3_003828 CCCCS(=O)(=O)N=C1NCN(Cc2ccco2)CN1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N23 mock treatment 0.1166 0.00118 0.07 0.1286 0.0155 0.99 0.7512 0.7543 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 N24 mock treatment 0.1071 -0.00832 -0.49 0.1174 0.00428 0.27 -0.15 -0.2686 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O01 compound treatment 0.1184 0.00298 0.17 0.1159 0.00278 0.18 0.2491 0.9999 1741234 ChemDiv3_003829 CCCc1nc(NC2CCCCC2)c(C#N)c3CCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O02 compound treatment 0.128 0.0126 0.74 0.1083 -0.00483 -0.31 0.3011 0.3772 3118946 ChemDiv3_003830 Cc1c(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c(O)n4c5ccccc5nc4c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O03 compound treatment 0.1113 -0.00412 -0.24 0.104 -0.00913 -0.59 -0.5846 -0.923 3023748 ChemDiv3_003831 COc1ccccc1N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O04 compound treatment 0.0967 -0.0187 -1.09 0.1147 0.00157 0.1 -0.7026 -0.6391 3118947 ChemDiv3_003832 COc1ccccc1CC(=O)NCC2OCCc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O05 compound treatment 0.1305 0.0151 0.88 0.1046 -0.00852 -0.55 0.2365 0.2279 1275170 ChemDiv3_003833 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O06 compound treatment 1.3687 1.25 73.29 1.1985 1.09 69.68 101.0895 0.9997 3023749 ChemDiv3_003834 Brc1ccc(cc1)C2=CC(=O)C=CC2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O07 compound treatment 0.1296 0.0142 0.83 0.1134 2.75E-4 0.02 0.5987 0.722 1119910 ChemDiv3_003835 COc1ccc2c(C)c(CC(C)O)c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O08 compound treatment 0.1253 0.00988 0.58 0.1222 0.00907 0.58 0.8204 1.0 3118948 ChemDiv3_003836 CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc3CCCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O09 compound treatment 0.1018 -0.0136 -0.8 0.1007 -0.0124 -0.8 -1.1273 -1.0 1870831 ChemDiv3_003837 CCOC(=O)Oc1ccc2N(C(=O)OCC)C(C)(C)C=C(C)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O10 compound treatment 0.1434 0.028 1.64 0.1118 -0.00133 -0.09 1.0967 0.6694 3118949 ChemDiv3_003838 CCOC(=O)c1cc(CC)sc1/N=C/C2C(=O)c3ccccc3C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O11 compound treatment 0.0873 -0.0281 -1.64 0.1124 -7.25E-4 -0.05 -1.1957 -0.7268 1259659 ChemDiv3_003839 Cc1ccc2nc(C)cc(NC3CCCCC3)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O12 compound treatment 0.1853 0.0699 4.09 0.1449 0.0318 2.04 4.3317 0.9485 1450973 ChemDiv3_003840 CCOc1ccccc1N2C(=O)CC(N(O)c3ccccc3)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O13 compound treatment 0.1081 -0.00732 -0.43 0.119 0.00587 0.38 -0.0361 -0.0632 1696898 ChemDiv3_003841 COC(=O)c1ccc2nc(C)cc(O)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O14 compound treatment 0.0969 -0.0185 -1.08 0.0969 -0.0162 -1.04 -1.5024 -0.9998 1458066 ChemDiv3_003842 CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O15 compound treatment 0.0913 -0.0241 -1.41 0.0842 -0.0289 -1.86 -2.3104 -0.9908 1562065 ChemDiv3_003843 CCOC(=O)C1=C(Nc2nnnn2C1c3ccc(Br)cc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O16 compound treatment 0.1232 0.00778 0.45 0.1038 -0.00933 -0.6 -0.1017 -0.1352 3023750 ChemDiv3_003844 CNC(=O)CN1C(=O)C2C3CC(C=C3)C2C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O17 compound treatment 0.0952 -0.0202 -1.18 0.1082 -0.00492 -0.32 -1.0597 -0.8658 3118950 ChemDiv3_003845 COC(=O)C(CC(C)C)NC(=O)c1cc(nc2ccccc12)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O18 compound treatment 0.1153 -1.22E-4 -0.01 0.1122 -9.25E-4 -0.06 -0.047 -0.7863 1303884 ChemDiv3_003846 Nc1ncn(n1)C(=O)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O19 compound treatment 0.0915 -0.0239 -1.4 0.1066 -0.00653 -0.42 -1.2853 -0.8802 3118951 ChemDiv3_003847 OC1(C2CCCCC2=NN1C(=O)c3ccccc3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O20 compound treatment 0.1209 0.00548 0.32 0.1146 0.00147 0.09 0.2935 0.8785 1381604 ChemDiv3_003848 Cc1cc(N2CCCC2)n3c4ccccc4nc3c1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O21 compound treatment 0.1042 -0.0112 -0.66 0.0945 -0.0186 -1.2 -1.3095 -0.9601 3118952 ChemDiv3_003849 OC1(CC(=NN1C(=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O22 compound treatment 0.1021 -0.0133 -0.78 0.1038 -0.00933 -0.6 -0.9741 -0.9915 1172393 ChemDiv3_003850 COc1ccc(CN2CCN(CC2)c3ncnc4scc(c5ccc(Cl)cc5)c34)cc1F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O23 mock treatment 0.1108 -0.00462 -0.27 0.1116 -0.00153 -0.1 -0.2603 -0.9057 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 O24 mock treatment 0.1114 -0.00402 -0.24 0.1 -0.0131 -0.84 -0.7621 -0.8712 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P01 compound treatment 0.1135 -0.00192 -0.11 0.1041 -0.00903 -0.58 -0.4891 -0.8288 1604660 ChemDiv3_003851 CCC(Sc1nnnn1c2ccccc2)C(=O)N3c4ccccc4Sc5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P02 compound treatment 0.09 -0.0254 -1.49 0.0943 -0.0188 -1.21 -1.9057 -0.9947 3118953 ChemDiv3_003852 FC(F)(F)c1cccc(/N=C/2\NC(=N)c3ccccc23)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P03 compound treatment 0.1167 0.00128 0.07 0.1139 7.75E-4 0.05 0.088 0.9804 1143801 ChemDiv3_003853 OC1(CC(=O)c2ccc(Br)cc2)C(=O)N(Cc3ccccc3)c4ccccc41 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P04 compound treatment 0.0976 -0.0178 -1.04 0.0956 -0.0175 -1.13 -1.5324 -0.9993 1397253 ChemDiv3_003854 COc1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P05 compound treatment 0.1338 0.0184 1.07 0.1125 -6.25E-4 -0.04 0.7315 0.6802 3118954 ChemDiv3_003855 CCOC(=O)N1CCN(CC1)C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c3ccc(Cl)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P06 compound treatment 0.4417 0.326 19.08 0.3231 0.21 13.48 23.0225 0.9855 1737242 ChemDiv3_003856 CC1(C)Cc2nc3sc4c(NN)ncnc4c3cc2CO1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P07 compound treatment 0.0872 -0.0282 -1.65 0.0823 -0.0308 -1.98 -2.5662 -0.9959 3118955 ChemDiv3_003857 CS(=O)(=O)N(Cc1ccccc1)c2ccc(cc2)C(=O)NCCSc3ccccn3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P08 compound treatment 0.0949 -0.0205 -1.2 0.0898 -0.0233 -1.5 -1.9073 -0.994 1681828 ChemDiv3_003858 CCOc1ccc(cc1)N2CCc3c2nc4ccc(Br)cc4c3N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P09 compound treatment 0.1312 0.0158 0.92 0.134 0.0209 1.34 1.6 0.9834 3023751 ChemDiv3_003859 Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1c3ccc(I)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P10 compound treatment 0.1031 -0.0123 -0.72 0.0928 -0.0203 -1.3 -1.4321 -0.9608 3023752 ChemDiv3_003860 Clc1ccc(cc1)c2nc3cccc4cccc([nH]2)c43 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P11 compound treatment 0.1179 0.00248 0.14 0.0938 -0.0193 -1.24 -0.7748 -0.6203 1334154 ChemDiv3_003861 Clc1ccc(Cn2cc(C(=S)N3CCCC3)c4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P12 compound treatment 0.1047 -0.0107 -0.63 0.0952 -0.0179 -1.15 -1.257 -0.9592 1027643 ChemDiv3_003862 OC(=O)CSC(=S)N1CCOCC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P13 compound treatment 0.1078 -0.00762 -0.45 0.0884 -0.0247 -1.59 -1.4375 -0.8719 3118956 ChemDiv3_003863 O=C1CC(CC(=O)C1=CNCCN2CCNCC2)c3cccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P14 compound treatment 0.0879 -0.0275 -1.61 0.1032 -0.00992 -0.64 -1.5885 -0.9177 1538427 ChemDiv3_003864 CC1(C)Cc2nc3sc4c(NCC5CCCO5)ncnc4c3cc2CO1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P15 compound treatment 0.3126 0.197 11.53 0.2203 0.107 6.88 13.018 0.9696 1219327 ChemDiv3_003865 O=C(Nc1ccccc1)c2cc3C(=O)CCCc3n(c4ccccc4)c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P16 compound treatment 0.103 -0.0124 -0.73 0.0926 -0.0205 -1.32 -1.4453 -0.9606 1621677 ChemDiv3_003866 Cc1ccc(OCCN2CCN(CC2)c3ncnc4scc(c5ccccc5)c34)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P17 compound treatment 1.5799 1.46 85.64 1.4057 1.29 82.98 119.2277 0.9999 3118957 ChemDiv3_003867 O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)/C(=O)N1C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P18 compound treatment 0.1122 -0.00322 -0.19 0.1096 -0.00352 -0.23 -0.2932 -0.9959 3023753 ChemDiv3_003868 CCc1nnc(NC(=O)C(C)N2C(=O)C3C4CC(C=C4)C3C2=O)s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P19 compound treatment 0.0947 -0.0207 -1.21 0.0896 -0.0235 -1.51 -1.9247 -0.994 3118958 ChemDiv3_003869 CCC(C)OC(=O)CSc1ncnc2sc3CC(C)CCc3c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P20 compound treatment 0.1257 0.0103 0.6 0.1122 -9.25E-4 -0.06 0.383 0.6342 3023754 ChemDiv3_003870 Cc1cc2NC(=CC(=Nc2cc1C)c3cccs3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P21 compound treatment 0.1018 -0.0136 -0.8 0.1002 -0.0129 -0.83 -1.1499 -0.9998 1262711 ChemDiv3_003871 CCC(C)OC(=O)C(C)Oc1ccc2c3CCCc3c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P22 compound treatment 0.1297 0.0143 0.83 0.1194 0.00628 0.4 0.8752 0.9441 1606981 ChemDiv3_003872 OC1(CC(=O)c2ccccc2)C(=O)N(CC=C)c3ccccc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P23 mock treatment 0.1102 -0.00522 -0.31 0.0998 -0.0133 -0.86 -0.8208 -0.9037 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2011 P24 mock treatment 0.1125 -0.00292 -0.17 0.1055 -0.00763 -0.49 -0.4669 -0.9006 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A01 compound treatment 0.149 0.0202 1.18 0.1366 0.0266 1.71 2.0418 0.9837 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A02 compound treatment 0.1605 0.0317 1.85 0.1071 -0.00289 -0.19 1.1783 0.633 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A03 compound treatment 0.1469 0.0181 1.06 0.1596 0.0496 3.18 2.999 0.8938 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A04 compound treatment 0.1329 0.00407 0.24 0.0991 -0.0109 -0.7 -0.3261 -0.4414 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A05 compound treatment 0.1397 0.0109 0.64 0.1166 0.00661 0.42 0.7494 0.9806 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A06 compound treatment 0.0933 -0.0355 -2.08 0.0708 -0.0392 -2.52 -3.2481 -0.9955 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A07 compound treatment 0.1199 -0.00893 -0.52 0.1163 0.00631 0.4 -0.0829 -0.1254 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A08 compound treatment 0.1824 0.0536 3.13 0.1693 0.0593 3.81 4.9072 0.9953 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A09 compound treatment 0.1821 0.0533 3.12 0.1513 0.0413 2.65 4.0778 0.9968 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A10 compound treatment 0.128 -8.28E-4 -0.05 0.1147 0.00471 0.3 0.1794 0.5864 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A11 compound treatment 0.1436 0.0148 0.86 0.1083 -0.00169 -0.11 0.5339 0.6133 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A12 compound treatment 0.1455 0.0167 0.97 0.128 0.018 1.16 1.5067 0.9964 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A13 compound treatment 0.1016 -0.0272 -1.59 0.0891 -0.0209 -1.34 -2.0742 -0.9964 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A14 compound treatment 0.1162 -0.0126 -0.74 0.0894 -0.0206 -1.32 -1.4569 -0.9621 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A15 compound treatment 0.1319 0.00307 0.18 0.0972 -0.0128 -0.82 -0.4537 -0.5397 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A16 compound treatment 0.1922 0.0634 3.71 0.1715 0.0615 3.95 5.4123 0.9995 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A17 compound treatment 0.1183 -0.0105 -0.62 0.0961 -0.0139 -0.89 -1.066 -0.9836 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A18 compound treatment 0.129 1.72E-4 0.01 0.1036 -0.00639 -0.41 -0.2831 -0.6895 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A19 compound treatment 0.1237 -0.00513 -0.3 0.0987 -0.0113 -0.72 -0.7247 -0.9237 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A20 compound treatment 0.1534 0.0246 1.44 0.1347 0.0247 1.59 2.1375 0.9988 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A21 compound treatment 0.122 -0.00683 -0.4 0.1116 0.00161 0.1 -0.2094 -0.5078 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A22 compound treatment 0.1101 -0.0187 -1.1 0.097 -0.013 -0.83 -1.3642 -0.991 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A23 mock treatment 0.143 0.0142 0.83 0.1161 0.00611 0.39 0.8632 0.9416 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 A24 mock treatment 0.1608 0.032 1.87 0.1133 0.00331 0.21 1.4721 0.7824 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B01 compound treatment 0.6801 0.551 32.24 0.3224 0.212 13.64 32.436 0.9267 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B02 compound treatment 0.3863 0.257 15.06 0.3363 0.226 14.53 20.9188 0.9998 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B03 compound treatment 0.1533 0.0245 1.43 0.136 0.026 1.67 2.1924 0.9971 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B04 compound treatment 0.1277 -0.00113 -0.07 0.1039 -0.00609 -0.39 -0.3232 -0.8148 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B05 compound treatment 0.0867 -0.0421 -2.46 0.0737 -0.0363 -2.33 -3.3894 -0.9996 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B06 compound treatment 0.0866 -0.0422 -2.47 0.0801 -0.0299 -1.92 -3.103 -0.9922 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B07 compound treatment 0.1218 -0.00703 -0.41 0.1064 -0.00359 -0.23 -0.4537 -0.9627 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B08 compound treatment 0.1234 -0.00543 -0.32 0.1118 0.00181 0.12 -0.1424 -0.4215 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B09 compound treatment 0.1503 0.0215 1.26 0.1195 0.00951 0.61 1.3194 0.9451 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B10 compound treatment 0.1728 0.044 2.57 0.17 0.06 3.85 4.5421 0.9807 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B11 compound treatment 0.1201 -0.00873 -0.51 0.1025 -0.00749 -0.48 -0.701 -0.9996 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B12 compound treatment 1.0641 0.935 54.69 1.0372 0.927 59.52 80.7607 0.9991 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B13 compound treatment 0.1541 0.0253 1.48 0.1287 0.0187 1.2 1.8941 0.9947 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B14 compound treatment 0.2015 0.0727 4.25 0.1745 0.0645 4.14 5.933 0.9999 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B15 compound treatment 0.0958 -0.033 -1.93 0.0794 -0.0306 -1.96 -2.7544 -1.0 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B16 compound treatment 0.4683 0.339 19.85 0.274 0.164 10.53 21.4814 0.956 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B17 compound treatment 0.146 0.0172 1.0 0.1255 0.0155 1.0 1.4139 1.0 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B18 compound treatment 0.1115 -0.0173 -1.01 0.0938 -0.0162 -1.04 -1.4515 -0.9999 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B19 compound treatment 0.1046 -0.0242 -1.42 0.098 -0.012 -0.77 -1.5462 -0.9589 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B20 compound treatment 1.7658 1.64 95.72 1.7503 1.64 105.3 142.1446 0.9989 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B21 compound treatment 0.1162 -0.0126 -0.74 0.0991 -0.0109 -0.7 -1.0166 -0.9996 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B22 compound treatment 0.1175 -0.0113 -0.66 0.0994 -0.0106 -0.68 -0.9493 -0.9999 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B23 mock treatment 0.116 -0.0128 -0.75 0.1215 0.0115 0.74 -0.0081 -0.0077 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 B24 mock treatment 0.1367 0.00787 0.46 0.1142 0.00421 0.27 0.5165 0.9677 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C01 compound treatment 0.108 -0.0208 -1.22 0.0959 -0.0141 -0.9 -1.5009 -0.9893 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C02 compound treatment 0.1236 -0.00523 -0.31 0.1142 0.00421 0.27 -0.0252 -0.0618 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C03 compound treatment 0.2118 0.083 4.85 0.1519 0.0419 2.69 5.333 0.9613 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C04 compound treatment 0.0961 -0.0327 -1.91 0.093 -0.017 -1.09 -2.1246 -0.9645 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C05 compound treatment 1.5801 1.45 84.86 0.3175 0.208 13.32 69.4273 0.8082 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C06 compound treatment 0.1251 -0.00373 -0.22 0.1139 0.00391 0.25 0.0232 0.0698 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C07 compound treatment 0.6589 0.53 31.0 0.2896 0.18 11.53 30.0706 0.9093 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C08 compound treatment 0.2134 0.0846 4.95 0.1522 0.0422 2.71 5.4128 0.9599 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C09 compound treatment 0.1433 0.0145 0.85 0.136 0.026 1.67 1.7789 0.9504 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C10 compound treatment 0.1172 -0.0116 -0.68 0.1081 -0.00189 -0.12 -0.5667 -0.8205 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C11 compound treatment 0.1115 -0.0173 -1.01 0.112 0.00201 0.13 -0.6254 -0.6123 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C12 compound treatment 0.1001 -0.0287 -1.68 0.1056 -0.00439 -0.28 -1.3873 -0.8144 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C13 compound treatment 1.6114 1.48 86.69 1.6693 1.56 100.1 132.0836 0.9974 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C14 compound treatment 0.1579 0.0291 1.7 0.1176 0.00761 0.49 1.5474 0.8748 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C15 compound treatment 0.1484 0.0196 1.14 0.1156 0.00561 0.36 1.0638 0.8867 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C16 compound treatment 0.1231 -0.00573 -0.33 0.1081 -0.00189 -0.12 -0.3228 -0.9059 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C17 compound treatment 0.1199 -0.00893 -0.52 0.107 -0.00299 -0.19 -0.505 -0.9078 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C18 compound treatment 0.5466 0.418 24.43 0.3251 0.215 13.81 27.0386 0.9635 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C19 compound treatment 2.1927 2.06 120.69 2.0486 1.94 124.45 173.337 0.9999 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C20 compound treatment 0.1115 -0.0173 -1.01 0.1063 -0.00369 -0.24 -0.8841 -0.8496 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C21 compound treatment 0.0992 -0.0296 -1.73 0.1026 -0.00739 -0.47 -1.5607 -0.8688 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C22 compound treatment 0.1218 -0.00703 -0.41 0.0976 -0.0124 -0.8 -0.8532 -0.9528 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C23 mock treatment 0.1189 -0.00993 -0.58 0.1055 -0.00449 -0.29 -0.6145 -0.9479 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 C24 mock treatment 0.1437 0.0149 0.87 0.1142 0.00421 0.27 0.8059 0.885 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D01 compound treatment 1.056 0.927 54.22 0.9725 0.863 55.37 77.4889 0.9999 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D02 compound treatment 0.1395 0.0107 0.62 0.1197 0.00971 0.62 0.8819 1.0 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D03 compound treatment 2.0262 1.9 110.95 1.7127 1.6 102.89 151.205 0.9993 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D04 compound treatment 0.116 -0.0128 -0.75 0.1007 -0.00929 -0.6 -0.9523 -0.9936 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D05 compound treatment 0.1512 0.0224 1.31 0.115 0.00501 0.32 1.1523 0.8554 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D06 compound treatment 0.1142 -0.0146 -0.86 0.0978 -0.0122 -0.78 -1.1583 -0.999 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D07 compound treatment 1.9069 1.78 103.97 1.3592 1.25 80.19 130.2258 0.9918 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D08 compound treatment 0.8083 0.679 39.73 0.7583 0.648 41.62 57.5237 0.9997 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D09 compound treatment 0.2413 0.112 6.58 0.1931 0.0831 5.34 8.423 0.9946 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D10 compound treatment 0.16 0.0312 1.82 0.1296 0.0196 1.26 2.1789 0.9836 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D11 compound treatment 0.0997 -0.0291 -1.7 0.0981 -0.0119 -0.76 -1.7443 -0.9345 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D12 compound treatment 0.1596 0.0308 1.8 0.1488 0.0388 2.49 3.0339 0.9873 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D13 compound treatment 0.1699 0.0411 2.4 0.1473 0.0373 2.39 3.3917 1.0 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D14 compound treatment 0.1227 -0.00613 -0.36 0.1119 0.00191 0.12 -0.1668 -0.4406 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D15 compound treatment 0.1053 -0.0235 -1.38 0.0995 -0.0105 -0.67 -1.4492 -0.946 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D16 compound treatment 0.1388 0.00997 0.58 0.1347 0.0247 1.59 1.5338 0.9077 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D17 compound treatment 0.1209 -0.00793 -0.46 0.113 0.00301 0.19 -0.1913 -0.381 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D18 compound treatment 0.1203 -0.00853 -0.5 0.0966 -0.0134 -0.86 -0.9606 -0.9664 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D19 compound treatment 0.1226 -0.00623 -0.36 0.1269 0.0169 1.09 0.5099 0.4454 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D20 compound treatment 0.1247 -0.00413 -0.24 0.1002 -0.00979 -0.63 -0.6152 -0.9136 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D21 compound treatment 0.0862 -0.0426 -2.49 0.0892 -0.0208 -1.33 -2.7065 -0.9572 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D22 compound treatment 0.1047 -0.0241 -1.41 0.0935 -0.0165 -1.06 -1.7463 -0.99 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D23 mock treatment 0.1298 9.72E-4 0.06 0.1109 9.06E-4 0.06 0.0814 0.9999 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 D24 mock treatment 0.1357 0.00687 0.4 0.1119 0.00191 0.12 0.3707 0.8824 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E01 compound treatment 0.2321 0.103 6.04 0.1847 0.0747 4.8 7.6613 0.9935 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E02 compound treatment 0.1928 0.064 3.74 0.1721 0.0621 3.99 5.4644 0.9995 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E03 compound treatment 1.9787 1.85 108.17 2.1222 2.01 129.17 167.8293 0.9961 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E04 compound treatment 0.1183 -0.0105 -0.62 0.098 -0.012 -0.77 -0.9797 -0.9939 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E05 compound treatment 0.132 0.00317 0.19 0.1161 0.00611 0.39 0.4084 0.9416 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E06 compound treatment 0.107 -0.0218 -1.28 0.1059 -0.00409 -0.26 -1.0884 -0.8352 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E07 compound treatment 0.1361 0.00727 0.43 0.1259 0.0159 1.02 1.0227 0.9246 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E08 compound treatment 0.1306 0.00177 0.1 0.1184 0.00841 0.54 0.4549 0.8278 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E09 compound treatment 0.1363 0.00747 0.44 0.1159 0.00591 0.38 0.5771 0.9975 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E10 compound treatment 0.1285 -3.28E-4 -0.02 0.1091 -8.94E-4 -0.06 -0.0541 -0.8947 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E11 compound treatment 0.3081 0.179 10.48 0.2785 0.169 10.82 15.0616 0.9999 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E12 compound treatment 0.1171 -0.0117 -0.69 0.1137 0.00371 0.24 -0.3167 -0.4363 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E13 compound treatment 0.1144 -0.0144 -0.84 0.1184 0.00841 0.54 -0.215 -0.2146 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E14 compound treatment 0.1001 -0.0287 -1.68 0.098 -0.012 -0.77 -1.7323 -0.9374 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E15 compound treatment 0.1261 -0.00273 -0.16 0.1175 0.00751 0.48 0.228 0.4491 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E16 compound treatment 0.912 0.783 45.8 0.8871 0.777 49.89 67.6581 0.9991 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E17 compound treatment 0.1702 0.0414 2.42 0.1635 0.0535 3.43 4.1395 0.9853 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E18 compound treatment 0.1341 0.00527 0.31 0.1045 -0.00549 -0.35 -0.0314 -0.067 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E19 compound treatment 0.1374 0.00857 0.5 0.1084 -0.00159 -0.1 0.2821 0.5514 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E20 compound treatment 0.102 -0.0268 -1.57 0.1125 0.00251 0.16 -0.9955 -0.6313 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E21 compound treatment 0.1345 0.00567 0.33 0.1051 -0.00489 -0.31 0.0124 0.0272 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E22 compound treatment 0.1028 -0.026 -1.52 0.0942 -0.0158 -1.01 -1.7931 -0.9805 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E23 mock treatment 0.1171 -0.0117 -0.69 0.1064 -0.00359 -0.23 -0.648 -0.8957 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 E24 mock treatment 0.1364 0.00757 0.44 0.1071 -0.00289 -0.19 0.1818 0.3785 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F01 compound treatment 0.1409 0.0121 0.71 0.1235 0.0135 0.87 1.1123 0.9948 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F02 compound treatment 0.1272 -0.00163 -0.1 0.11 6.45E-6 0.0 -0.067 -0.704 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F03 compound treatment 0.1189 -0.00993 -0.58 0.1057 -0.00429 -0.28 -0.6054 -0.942 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F04 compound treatment 0.1328 0.00397 0.23 0.1022 -0.00779 -0.5 -0.1895 -0.3436 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F05 compound treatment 0.1142 -0.0146 -0.86 0.0897 -0.0203 -1.3 -1.526 -0.9792 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F06 compound treatment 0.1127 -0.0161 -0.94 0.1007 -0.00929 -0.6 -1.0887 -0.9756 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F07 compound treatment 0.0713 -0.0575 -3.36 0.0659 -0.0441 -2.83 -4.3802 -0.9963 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F08 compound treatment 0.1226 -0.00623 -0.36 0.1119 0.00191 0.12 -0.171 -0.445 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F09 compound treatment 0.0784 -0.0504 -2.95 0.0682 -0.0418 -2.68 -3.9822 -0.9989 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F10 compound treatment 0.112 -0.0168 -0.98 0.1023 -0.00769 -0.49 -1.045 -0.9492 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F11 compound treatment 0.1387 0.00987 0.58 0.0992 -0.0108 -0.69 -0.0817 -0.0906 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F12 compound treatment 0.1661 0.0373 2.18 0.134 0.024 1.54 2.6309 0.9856 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F13 compound treatment 0.1147 -0.0141 -0.83 0.0994 -0.0106 -0.68 -1.065 -0.9953 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F14 compound treatment 0.1436 0.0148 0.86 0.145 0.035 2.25 2.1999 0.9137 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F15 compound treatment 0.125 -0.00383 -0.22 0.1092 -7.94E-4 -0.05 -0.1943 -0.8464 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F16 compound treatment 0.1351 0.00627 0.37 0.1129 0.00291 0.19 0.3913 0.9509 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F17 compound treatment 0.1302 0.00137 0.08 0.1121 0.00211 0.14 0.1524 0.969 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F18 compound treatment 0.1274 -0.00143 -0.08 0.0851 -0.0249 -1.6 -1.189 -0.743 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F19 compound treatment 0.1101 -0.0187 -1.1 0.0998 -0.0102 -0.65 -1.2371 -0.9697 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F20 compound treatment 0.2527 0.124 7.24 0.2024 0.0924 5.93 9.3165 0.9951 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F21 compound treatment 0.119 -0.00983 -0.57 0.1035 -0.00649 -0.42 -0.7011 -0.9876 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F22 compound treatment 0.1172 -0.0116 -0.68 0.0999 -0.0101 -0.65 -0.939 -0.9997 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F23 mock treatment 0.1315 0.00267 0.16 0.1126 0.00261 0.17 0.2288 0.9994 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 F24 mock treatment 0.1386 0.00977 0.57 0.112 0.00201 0.13 0.4952 0.8453 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G01 compound treatment 0.1921 0.0633 3.7 0.1683 0.0583 3.74 5.2629 1.0 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G02 compound treatment 0.171 0.0422 2.47 0.148 0.038 2.44 3.469 1.0 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G03 compound treatment 0.1085 -0.0203 -1.19 0.1078 -0.00219 -0.14 -0.9401 -0.7854 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G04 compound treatment 0.1179 -0.0109 -0.64 0.1076 -0.00239 -0.15 -0.5605 -0.8528 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G05 compound treatment 0.1618 0.033 1.93 0.1096 -3.94E-4 -0.03 1.3455 0.6978 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G06 compound treatment 1.3681 1.24 72.47 1.1258 1.02 65.21 97.3525 0.9986 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G07 compound treatment 0.1343 0.00547 0.32 0.1132 0.00321 0.21 0.3718 0.9772 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G08 compound treatment 0.1282 -6.28E-4 -0.04 0.1205 0.0105 0.67 0.451 0.6676 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G09 compound treatment 0.1071 -0.0217 -1.27 0.1109 9.06E-4 0.06 -0.8573 -0.674 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G10 compound treatment 0.1188 -0.01 -0.59 0.1061 -0.00389 -0.25 -0.5914 -0.9277 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G11 compound treatment 0.1087 -0.0201 -1.18 0.1126 0.00261 0.17 -0.7139 -0.6005 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G12 compound treatment 0.1078 -0.021 -1.23 0.1028 -0.00719 -0.46 -1.196 -0.9106 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G13 compound treatment 0.1019 -0.0269 -1.57 0.0878 -0.0222 -1.42 -2.1208 -0.9988 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G14 compound treatment 0.3893 0.26 15.23 0.2027 0.0927 5.95 14.9784 0.916 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G15 compound treatment 0.1168 -0.012 -0.7 0.1106 6.06E-4 0.04 -0.4698 -0.6669 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G16 compound treatment 0.1178 -0.011 -0.64 0.113 0.00301 0.19 -0.3195 -0.4747 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G17 compound treatment 0.147 0.0182 1.06 0.1149 0.00491 0.31 0.9741 0.8789 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G18 compound treatment 1.8382 1.71 99.96 0.9629 0.853 54.75 109.3959 0.9599 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G19 compound treatment 0.1243 -0.00453 -0.26 0.1137 0.00371 0.24 -0.019 -0.0533 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G20 compound treatment 1.4127 1.28 75.08 1.1045 0.995 63.84 98.2297 0.9967 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G21 compound treatment 0.1046 -0.0242 -1.42 0.0912 -0.0188 -1.21 -1.8549 -0.9968 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G22 compound treatment 0.1275 -0.00133 -0.08 0.0963 -0.0137 -0.88 -0.6765 -0.7666 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G23 mock treatment 0.1128 -0.016 -0.94 0.0973 -0.0127 -0.81 -1.2389 -0.9976 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 G24 mock treatment 0.1082 -0.0206 -1.21 0.1043 -0.00569 -0.37 -1.1114 -0.8818 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H01 compound treatment 1.8391 1.71 100.01 1.686 1.58 101.17 142.2567 1.0 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H02 compound treatment 0.1242 -0.00463 -0.27 0.0977 -0.0123 -0.79 -0.7494 -0.8982 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H03 compound treatment 0.1585 0.0297 1.74 0.1356 0.0256 1.64 2.3893 0.9996 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H04 compound treatment 0.1335 0.00467 0.27 0.1002 -0.00979 -0.63 -0.2514 -0.3667 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H05 compound treatment 0.1256 -0.00323 -0.19 0.1004 -0.00959 -0.62 -0.5689 -0.8833 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H06 compound treatment 0.1211 -0.00773 -0.45 0.1033 -0.00669 -0.43 -0.6234 -0.9997 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H07 compound treatment 0.1176 -0.0112 -0.66 0.0729 -0.0371 -2.38 -2.148 -0.8696 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H08 compound treatment 0.1034 -0.0254 -1.49 0.0885 -0.0215 -1.38 -2.027 -0.9993 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H09 compound treatment 2.3488 2.22 129.81 2.4264 2.32 148.7 196.9409 0.9977 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H10 compound treatment 0.112 -0.0168 -0.98 0.0893 -0.0207 -1.33 -1.6351 -0.9891 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H11 compound treatment 0.1166 -0.0122 -0.72 0.0954 -0.0146 -0.94 -1.168 -0.9911 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H12 compound treatment 0.1231 -0.00573 -0.33 0.1084 -0.00159 -0.1 -0.3092 -0.8828 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H13 compound treatment 0.1101 -0.0187 -1.1 0.0943 -0.0157 -1.01 -1.4867 -0.9991 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H14 compound treatment 0.1735 0.0447 2.61 0.1506 0.0406 2.61 3.6904 1.0 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H15 compound treatment 0.1412 0.0124 0.72 0.096 -0.014 -0.9 -0.1236 -0.1072 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H16 compound treatment 0.1833 0.0545 3.19 0.1287 0.0187 1.2 3.1015 0.9111 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H17 compound treatment 0.1344 0.00557 0.33 0.104 -0.00599 -0.38 -0.0417 -0.0826 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H18 compound treatment 0.1112 -0.0176 -1.03 0.0872 -0.0228 -1.46 -1.7635 -0.9853 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H19 compound treatment 0.1328 0.00397 0.23 0.0976 -0.0124 -0.8 -0.3983 -0.4806 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H20 compound treatment 0.1172 -0.0116 -0.68 0.0901 -0.0199 -1.28 -1.3838 -0.9565 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H21 compound treatment 0.1155 -0.0133 -0.78 0.1046 -0.00539 -0.35 -0.7959 -0.9333 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H22 compound treatment 0.1065 -0.0223 -1.31 0.096 -0.014 -0.9 -1.5584 -0.9833 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H23 mock treatment 0.1148 -0.014 -0.82 0.094 -0.016 -1.03 -1.306 -0.9938 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 H24 mock treatment 0.1074 -0.0214 -1.25 0.0884 -0.0216 -1.39 -1.8662 -0.9987 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I01 compound treatment 0.1347 0.00587 0.34 0.102 -0.00799 -0.51 -0.12 -0.1944 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I02 compound treatment 0.2143 0.0855 5.0 0.2365 0.127 8.12 9.2766 0.9728 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I03 compound treatment 0.129 1.72E-4 0.01 0.1261 0.0161 1.03 0.7382 0.714 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I04 compound treatment 0.105 -0.0238 -1.39 0.2448 0.135 8.65 5.134 0.5857 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I05 compound treatment 0.1385 0.00967 0.57 0.1193 0.00931 0.6 0.8224 0.9996 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I06 compound treatment 0.1358 0.00697 0.41 0.1171 0.00711 0.46 0.6109 0.9984 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I07 compound treatment 0.1406 0.0118 0.69 0.1111 0.00111 0.07 0.537 0.7759 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I08 compound treatment 0.173 0.0442 2.58 0.1397 0.0297 1.91 3.1749 0.9889 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I09 compound treatment 0.1831 0.0543 3.17 0.1768 0.0668 4.29 5.2766 0.989 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I10 compound treatment 0.1992 0.0704 4.12 0.1998 0.0898 5.77 6.9864 0.9863 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I11 compound treatment 0.1163 -0.0125 -0.73 0.1027 -0.00729 -0.47 -0.8491 -0.9766 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I12 compound treatment 0.1188 -0.01 -0.59 0.0921 -0.0179 -1.15 -1.2269 -0.9513 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I13 compound treatment 0.1156 -0.0132 -0.77 0.0941 -0.0159 -1.02 -1.2684 -0.9907 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I14 compound treatment 0.2278 0.099 5.79 0.1866 0.0766 4.92 7.5698 0.9967 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I15 compound treatment 0.1019 -0.0269 -1.57 0.0938 -0.0162 -1.04 -1.8485 -0.9797 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I16 compound treatment 1.9877 1.86 108.7 1.322 1.21 77.81 131.8781 0.9866 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I17 compound treatment 0.1256 -0.00323 -0.19 0.1268 0.0168 1.08 0.6294 0.5747 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I18 compound treatment 0.1058 -0.023 -1.35 0.1017 -0.00829 -0.53 -1.3286 -0.9176 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I19 compound treatment 0.1255 -0.00333 -0.19 0.1044 -0.00559 -0.36 -0.3915 -0.9586 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I20 compound treatment 0.0945 -0.0343 -2.01 0.0813 -0.0287 -1.84 -2.7219 -0.9991 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I21 compound treatment 0.1074 -0.0214 -1.25 0.0909 -0.0191 -1.23 -1.7527 -0.9999 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I22 compound treatment 0.1003 -0.0285 -1.67 0.0943 -0.0157 -1.01 -1.8919 -0.9708 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I23 mock treatment 0.1413 0.0125 0.73 0.0983 -0.0117 -0.75 -0.0151 -0.0144 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 I24 mock treatment 0.1258 -0.00303 -0.18 0.108 -0.00199 -0.13 -0.2157 -0.9873 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J01 compound treatment 2.1704 2.04 119.38 0.9105 0.801 51.39 120.7533 0.9291 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J02 compound treatment 0.1206 -0.00823 -0.48 0.1032 -0.00679 -0.44 -0.6486 -0.9988 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J03 compound treatment 0.1219 -0.00693 -0.41 0.1245 0.0145 0.93 0.372 0.3664 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J04 compound treatment 0.1085 -0.0203 -1.19 0.0953 -0.0147 -0.94 -1.5075 -0.9934 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J05 compound treatment 0.12 -0.00883 -0.52 0.0929 -0.0171 -1.1 -1.1409 -0.9408 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J06 compound treatment 0.6831 0.554 32.41 0.4021 0.292 18.75 36.1779 0.9662 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J07 compound treatment 0.1071 -0.0217 -1.27 0.0995 -0.0105 -0.67 -1.3747 -0.956 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J08 compound treatment 0.12 -0.00883 -0.52 0.1031 -0.00689 -0.44 -0.6779 -0.9971 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J09 compound treatment 0.1177 -0.0111 -0.65 0.1149 0.00491 0.31 -0.2374 -0.3284 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J10 compound treatment 0.1903 0.0615 3.59 0.1643 0.0543 3.49 5.0069 0.9999 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J11 compound treatment 0.1147 -0.0141 -0.83 0.1138 0.00381 0.24 -0.4114 -0.4775 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J12 compound treatment 0.1843 0.0555 3.24 0.1498 0.0398 2.56 4.1006 0.993 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J13 compound treatment 0.302 0.173 10.13 0.1612 0.0512 3.29 9.4848 0.8909 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J14 compound treatment 0.1922 0.0634 3.71 0.1139 0.00391 0.25 2.7977 0.7532 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J15 compound treatment 0.2285 0.0997 5.83 0.2 0.09 5.78 8.207 1.0 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J16 compound treatment 0.1043 -0.0245 -1.43 0.0892 -0.0208 -1.33 -1.9581 -0.9994 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J17 compound treatment 0.114 -0.0148 -0.87 0.1073 -0.00269 -0.17 -0.7354 -0.8317 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J18 compound treatment 0.1036 -0.0252 -1.48 0.0918 -0.0182 -1.17 -1.869 -0.9933 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J19 compound treatment 0.2318 0.103 6.02 0.1734 0.0634 4.07 7.136 0.9818 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J20 compound treatment 0.1738 0.045 2.63 0.143 0.033 2.12 3.3578 0.9943 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J21 compound treatment 0.1119 -0.0169 -0.99 0.1066 -0.00339 -0.22 -0.854 -0.8426 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J22 compound treatment 0.1053 -0.0235 -1.38 0.0952 -0.0148 -0.95 -1.6444 -0.9836 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J23 mock treatment 0.121 -0.00783 -0.46 0.1179 0.00791 0.51 0.0352 0.0516 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 J24 mock treatment 0.1301 0.00127 0.07 0.1024 -0.00759 -0.49 -0.2921 -0.5923 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K01 compound treatment 0.1177 -0.0111 -0.65 0.1074 -0.00259 -0.17 -0.5778 -0.8603 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K02 compound treatment 0.1147 -0.0141 -0.83 0.1099 -9.35E-5 -0.01 -0.5884 -0.7122 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K03 compound treatment 0.128 -8.28E-4 -0.05 0.1133 0.00331 0.21 0.1159 0.5322 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K04 compound treatment 2.6634 2.53 148.21 2.4808 2.37 152.19 212.4186 0.9999 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K05 compound treatment 0.1228 -0.00603 -0.35 0.1132 0.00321 0.21 -0.1037 -0.254 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K06 compound treatment 0.1223 -0.00653 -0.38 0.1143 0.00431 0.28 -0.0744 -0.1579 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K07 compound treatment 0.3906 0.262 15.31 0.3546 0.245 15.7 21.9273 0.9999 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K08 compound treatment 0.1273 -0.00153 -0.09 0.1093 -6.94E-4 -0.04 -0.0946 -0.9483 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K09 compound treatment 0.2506 0.122 7.12 0.2437 0.134 8.58 11.1044 0.9957 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K10 compound treatment 0.1447 0.0159 0.93 0.1452 0.0352 2.26 2.2544 0.9227 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K11 compound treatment 0.1092 -0.0196 -1.15 0.115 0.00501 0.32 -0.5843 -0.4902 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K12 compound treatment 0.131 0.00217 0.13 0.1165 0.00651 0.42 0.3852 0.8823 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K13 compound treatment 0.1301 0.00127 0.07 0.0881 -0.0219 -1.41 -0.9412 -0.6687 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K14 compound treatment 0.1864 0.0576 3.37 0.1649 0.0549 3.52 4.8729 0.9997 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K15 compound treatment 0.1154 -0.0134 -0.79 0.1049 -0.00509 -0.33 -0.7864 -0.9246 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K16 compound treatment 1.9773 1.85 108.09 1.4313 1.32 84.82 136.4095 0.9928 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K17 compound treatment 0.1418 0.013 0.76 0.1159 0.00591 0.38 0.8045 0.9486 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K18 compound treatment 0.2793 0.15 8.8 0.26 0.15 9.63 13.031 0.999 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K19 compound treatment 0.1211 -0.00773 -0.45 0.0993 -0.0107 -0.69 -0.8049 -0.9794 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K20 compound treatment 0.121 -0.00783 -0.46 0.0932 -0.0168 -1.08 -1.086 -0.9272 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K21 compound treatment 2.0434 1.91 111.96 2.0189 1.91 122.54 165.8155 0.999 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K22 compound treatment 0.1517 0.0229 1.34 0.1503 0.0403 2.59 2.7754 0.9528 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K23 mock treatment 0.1205 -0.00833 -0.49 0.1071 -0.00289 -0.19 -0.4757 -0.9127 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 K24 mock treatment 0.134 0.00517 0.3 0.1092 -7.94E-4 -0.05 0.1779 0.5798 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L01 compound treatment 0.204 0.0752 4.4 0.1646 0.0546 3.51 5.587 0.9937 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L02 compound treatment 0.2166 0.0878 5.13 0.1515 0.0415 2.66 5.5134 0.9534 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L03 compound treatment 0.1818 0.053 3.1 0.1652 0.0552 3.54 4.6963 0.9977 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L04 compound treatment 0.1125 -0.0163 -0.95 0.0997 -0.0103 -0.66 -1.1424 -0.9838 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L05 compound treatment 0.1219 -0.00693 -0.41 0.1084 -0.00159 -0.1 -0.3588 -0.8587 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L06 compound treatment 0.0877 -0.0411 -2.4 0.0636 -0.0464 -2.98 -3.8065 -0.9944 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L07 compound treatment 0.1088 -0.02 -1.17 0.0987 -0.0113 -0.72 -1.3408 -0.9734 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L08 compound treatment 0.1117 -0.0171 -1.0 0.0992 -0.0108 -0.69 -1.1982 -0.9838 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L09 compound treatment 0.1091 -0.0197 -1.15 0.1096 -3.94E-4 -0.03 -0.8336 -0.7224 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L10 compound treatment 0.1456 0.0168 0.98 0.1256 0.0156 1.0 1.4019 0.9999 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L11 compound treatment 0.0971 -0.0317 -1.86 0.0977 -0.0123 -0.79 -1.8699 -0.9275 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L12 compound treatment 0.1585 0.0297 1.74 0.1359 0.0259 1.66 2.4029 0.9998 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L13 compound treatment 0.1459 0.0171 1.0 0.1191 0.00911 0.58 1.1193 0.9675 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L14 compound treatment 0.1075 -0.0213 -1.25 0.0996 -0.0104 -0.67 -1.3537 -0.957 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L15 compound treatment 0.153 0.0242 1.41 0.1232 0.0132 0.85 1.599 0.9701 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L16 compound treatment 0.1093 -0.0195 -1.14 0.0776 -0.0324 -2.08 -2.2779 -0.9602 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L17 compound treatment 0.1115 -0.0173 -1.01 0.1201 0.0101 0.65 -0.2577 -0.2142 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L18 compound treatment 0.1049 -0.0239 -1.4 0.0881 -0.0219 -1.41 -1.9832 -1.0 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L19 compound treatment 0.1219 -0.00693 -0.41 0.1037 -0.00629 -0.4 -0.5721 -1.0 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L20 compound treatment 0.1137 -0.0151 -0.88 0.0991 -0.0109 -0.7 -1.12 -0.9932 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L21 compound treatment 0.1022 -0.0266 -1.56 0.0857 -0.0243 -1.56 -2.2038 -1.0 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L22 compound treatment 0.1092 -0.0196 -1.15 0.0979 -0.0121 -0.78 -1.3605 -0.9819 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L23 mock treatment 0.1281 -7.28E-4 -0.04 0.1213 0.0113 0.73 0.4831 0.6645 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 L24 mock treatment 0.1324 0.00357 0.21 0.1045 -0.00549 -0.35 -0.1017 -0.248 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M01 compound treatment 0.1024 -0.0264 -1.55 0.1027 -0.00729 -0.47 -1.4238 -0.8818 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M02 compound treatment 0.1182 -0.0106 -0.62 0.1147 0.00471 0.3 -0.2258 -0.3268 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M03 compound treatment 0.1223 -0.00653 -0.38 0.1121 0.00211 0.14 -0.1743 -0.4304 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M04 compound treatment 0.5242 0.395 23.12 0.5642 0.454 29.16 36.9658 0.9934 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M05 compound treatment 1.5434 1.41 82.72 0.1937 0.0837 5.37 62.2902 0.7515 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M06 compound treatment 0.1414 0.0126 0.74 0.1028 -0.00719 -0.46 0.1933 0.2227 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M07 compound treatment 0.1182 -0.0106 -0.62 0.1163 0.00631 0.4 -0.1532 -0.2065 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M08 compound treatment 0.1195 -0.00933 -0.55 0.0985 -0.0115 -0.74 -0.9074 -0.9889 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M09 compound treatment 0.1466 0.0178 1.04 0.116 0.00601 0.39 1.0075 0.9089 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M10 compound treatment 0.2183 0.0895 5.23 0.2186 0.109 6.97 8.6295 0.99 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M11 compound treatment 0.1224 -0.00643 -0.38 0.1059 -0.00409 -0.26 -0.4516 -0.9847 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M12 compound treatment 0.1456 0.0168 0.98 0.1177 0.00771 0.49 1.0433 0.9498 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M13 compound treatment 0.1249 -0.00393 -0.23 0.102 -0.00799 -0.51 -0.5253 -0.9343 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M14 compound treatment 0.1902 0.0614 3.59 0.1569 0.0469 3.01 4.6669 0.9962 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M15 compound treatment 0.1069 -0.0219 -1.28 0.0865 -0.0235 -1.51 -1.9731 -0.9967 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M16 compound treatment 0.1307 0.00187 0.11 0.1051 -0.00489 -0.31 -0.1447 -0.435 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M17 compound treatment 1.4229 1.29 75.67 0.3905 0.281 18.01 66.241 0.8516 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M18 compound treatment 0.278 0.149 8.72 0.2746 0.165 10.57 13.64 0.9955 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M19 compound treatment 0.2935 0.165 9.63 0.1636 0.0536 3.44 9.2423 0.9038 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M20 compound treatment 0.0961 -0.0327 -1.91 0.1044 -0.00559 -0.36 -1.6071 -0.8254 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M21 compound treatment 0.13 0.00117 0.07 0.1088 -0.00119 -0.08 -0.0057 -0.0554 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M22 compound treatment 0.1151 -0.0137 -0.8 0.1002 -0.00979 -0.63 -1.0122 -0.9927 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M23 mock treatment 0.1474 0.0186 1.09 0.1116 0.00161 0.1 0.8409 0.7708 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 M24 mock treatment 0.1399 0.0111 0.65 0.1107 7.06E-4 0.05 0.4899 0.7548 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N01 compound treatment 0.3698 0.241 14.09 0.3368 0.227 14.56 20.2593 0.9999 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N02 compound treatment 0.1673 0.0385 2.25 0.1192 0.00921 0.59 2.0087 0.8636 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N03 compound treatment 0.1321 0.00327 0.19 0.1185 0.00851 0.55 0.5214 0.9012 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N04 compound treatment 0.1276 -0.00123 -0.07 0.0838 -0.0262 -1.68 -1.2398 -0.7366 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N05 compound treatment 0.388 0.259 15.16 0.1437 0.0337 2.16 12.2464 0.8 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N06 compound treatment 0.1211 -0.00773 -0.45 0.0899 -0.0201 -1.29 -1.2316 -0.9011 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N07 compound treatment 0.1112 -0.0176 -1.03 0.1138 0.00381 0.24 -0.5561 -0.5249 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N08 compound treatment 0.1333 0.00447 0.26 0.103 -0.00699 -0.45 -0.1325 -0.2551 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N09 compound treatment 0.3948 0.266 15.55 0.2698 0.16 10.26 18.2516 0.9796 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N10 compound treatment 0.1147 -0.0141 -0.83 0.1048 -0.00519 -0.33 -0.8199 -0.9204 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N11 compound treatment 0.152 0.0232 1.36 0.1557 0.0457 2.93 3.0329 0.9384 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N12 compound treatment 0.1256 -0.00323 -0.19 0.1031 -0.00689 -0.44 -0.4464 -0.9278 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N13 compound treatment 0.1457 0.0169 0.99 0.119 0.00901 0.58 1.1065 0.9676 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N14 compound treatment 0.1436 0.0148 0.86 0.1371 0.0271 1.74 1.8413 0.9478 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N15 compound treatment 0.1273 -0.00153 -0.09 0.1188 0.00881 0.57 0.3366 0.5881 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N16 compound treatment 0.1535 0.0247 1.44 0.1243 0.0143 0.92 1.6696 0.9762 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N17 compound treatment 0.1954 0.0666 3.89 0.1979 0.0879 5.64 6.743 0.9836 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N18 compound treatment 0.1284 -4.28E-4 -0.03 0.1098 -1.94E-4 -0.01 -0.0265 -0.9479 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N19 compound treatment 0.1006 -0.0282 -1.65 0.0992 -0.0108 -0.69 -1.6571 -0.9257 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N20 compound treatment 0.1099 -0.0189 -1.11 0.1045 -0.00549 -0.35 -1.032 -0.8884 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N21 compound treatment 0.1313 0.00247 0.14 0.1085 -0.00149 -0.1 0.0344 0.1985 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N22 compound treatment 0.1216 -0.00723 -0.42 0.0983 -0.0117 -0.75 -0.8297 -0.9631 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N23 mock treatment 0.1316 0.00277 0.16 0.1165 0.00651 0.42 0.41 0.9151 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 N24 mock treatment 0.1176 -0.0112 -0.66 0.1132 0.00321 0.21 -0.3187 -0.4632 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O01 compound treatment 0.1366 0.00777 0.45 0.1251 0.0151 0.97 1.0071 0.9404 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O02 compound treatment 0.2288 0.1 5.85 0.2076 0.0976 6.27 8.5643 0.9994 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O03 compound treatment 0.218 0.0892 5.21 0.1704 0.0604 3.88 6.4292 0.9894 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O04 compound treatment 0.1438 0.015 0.88 0.1291 0.0191 1.23 1.4864 0.9863 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O05 compound treatment 0.4984 0.37 21.61 0.1565 0.0465 2.99 17.3923 0.7972 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O06 compound treatment 0.1098 -0.019 -1.11 0.0801 -0.0299 -1.92 -2.1437 -0.9664 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O07 compound treatment 0.6241 0.495 28.96 0.5979 0.488 31.32 42.6263 0.9992 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O08 compound treatment 0.1761 0.0473 2.76 0.1698 0.0598 3.84 4.6694 0.987 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O09 compound treatment 0.4354 0.307 17.93 0.134 0.024 1.54 13.766 0.7651 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O10 compound treatment 0.9119 0.783 45.79 0.6394 0.529 33.99 56.4102 0.9892 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O11 compound treatment 0.1724 0.0436 2.55 0.1291 0.0191 1.23 2.669 0.9438 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O12 compound treatment 0.0641 -0.0647 -3.78 0.0623 -0.0477 -3.06 -4.8413 -0.9945 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O13 compound treatment 0.1043 -0.0245 -1.43 0.085 -0.025 -1.6 -2.1487 -0.9984 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O14 compound treatment 0.1648 0.036 2.1 0.1708 0.0608 3.9 4.2476 0.9579 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O15 compound treatment 0.1475 0.0187 1.09 0.1202 0.0102 0.66 1.2354 0.9702 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O16 compound treatment 0.1117 -0.0171 -1.0 0.1008 -0.00919 -0.59 -1.1255 -0.9682 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O17 compound treatment 0.1314 0.00257 0.15 0.097 -0.013 -0.83 -0.4834 -0.5704 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O18 compound treatment 0.2029 0.0741 4.33 0.1776 0.0676 4.34 6.1316 1.0 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O19 compound treatment 0.1006 -0.0282 -1.65 0.0854 -0.0246 -1.58 -2.2835 -0.9998 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O20 compound treatment 0.1061 -0.0227 -1.33 0.0846 -0.0254 -1.63 -2.0924 -0.9949 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O21 compound treatment 0.1173 -0.0115 -0.67 0.1029 -0.00709 -0.46 -0.7986 -0.9818 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O22 compound treatment 0.5154 0.387 22.61 0.3722 0.262 16.83 27.8865 0.9895 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O23 mock treatment 0.1552 0.0264 1.54 0.1078 -0.00219 -0.14 0.9909 0.6399 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 O24 mock treatment 0.1315 0.00267 0.16 0.1083 -0.00169 -0.11 0.0336 0.1766 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P01 compound treatment 0.134 0.00517 0.3 0.1123 0.00231 0.15 0.3186 0.946 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P02 compound treatment 0.1156 -0.0132 -0.77 0.0922 -0.0178 -1.14 -1.3546 -0.982 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P03 compound treatment 0.1021 -0.0267 -1.56 0.091 -0.019 -1.22 -1.9673 -0.9925 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P04 compound treatment 0.105 -0.0238 -1.39 0.1045 -0.00549 -0.35 -1.2346 -0.859 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P05 compound treatment 0.1145 -0.0143 -0.84 0.1024 -0.00759 -0.49 -0.9371 -0.9668 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P06 compound treatment 0.1042 -0.0246 -1.44 0.092 -0.018 -1.16 -1.8351 -0.994 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P07 compound treatment 0.1052 -0.0236 -1.38 0.0875 -0.0225 -1.44 -1.998 -0.9998 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P08 compound treatment 0.1022 -0.0266 -1.56 0.0877 -0.0223 -1.43 -2.113 -0.9991 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P09 compound treatment 0.1299 0.00107 0.06 0.1083 -0.00169 -0.11 -0.0325 -0.2592 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P10 compound treatment 0.1121 -0.0167 -0.98 0.1024 -0.00759 -0.49 -1.0364 -0.9483 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P11 compound treatment 0.2118 0.083 4.85 0.1498 0.0398 2.56 5.2377 0.9551 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P12 compound treatment 0.1241 -0.00473 -0.28 0.0971 -0.0129 -0.83 -0.7808 -0.8947 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P13 compound treatment 0.1012 -0.0276 -1.62 0.0965 -0.0135 -0.87 -1.7549 -0.9573 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P14 compound treatment 0.1098 -0.019 -1.11 0.1052 -0.00479 -0.31 -1.0044 -0.87 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P15 compound treatment 0.1297 8.72E-4 0.05 0.1155 0.00551 0.35 0.286 0.8009 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P16 compound treatment 0.3765 0.248 14.48 0.3118 0.202 12.96 19.4015 0.9985 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P17 compound treatment 0.0984 -0.0304 -1.78 0.0862 -0.0238 -1.53 -2.3382 -0.9971 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P18 compound treatment 0.1136 -0.0152 -0.89 0.1026 -0.00739 -0.47 -0.9653 -0.9566 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P19 compound treatment 0.1099 -0.0189 -1.11 0.1081 -0.00189 -0.12 -0.8686 -0.7801 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P20 compound treatment 0.096 -0.0328 -1.92 0.0926 -0.0174 -1.12 -2.1469 -0.9668 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P21 compound treatment 0.1339 0.00507 0.3 0.108 -0.00199 -0.13 0.1192 0.3691 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P22 compound treatment 0.1084 -0.0204 -1.19 0.1011 -0.00889 -0.57 -1.2484 -0.9429 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P23 mock treatment 0.1312 0.00237 0.14 0.105 -0.00499 -0.32 -0.1286 -0.3681 1082.0020 FreeHeme(1082.0020) HemeCrystalization 1082.0020.2012 P24 mock treatment 0.1204 -0.00843 -0.49 0.1267 0.0167 1.07 0.4099 0.3473