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 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A01 mock treatment 0.1418 -0.00592 -0.17 0.1146 -0.0229 -0.62 -0.5625 -0.8714 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A02 mock treatment 0.1551 0.00738 0.22 0.1099 -0.0276 -0.75 -0.3763 -0.4825 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A03 compound treatment 0.1283 -0.0194 -0.57 0.1241 -0.0134 -0.36 -0.6607 -0.9764 985 SPBio_000001 Nc1ccc(C(=O)O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A04 compound treatment 0.1401 -0.00762 -0.22 0.1265 -0.011 -0.3 -0.3696 -0.9898 1408 SPBio_000002 NC1(CC2CC3CC(C2)C1)C3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A05 compound treatment 0.1169 -0.0308 -0.91 0.1204 -0.0171 -0.46 -0.9685 -0.9519 1367 SPBio_000003 Cc1cc(O)ccc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A06 compound treatment 0.1183 -0.0294 -0.86 0.1091 -0.0284 -0.77 -1.1561 -0.9984 692 SPBio_000004 CC(=O)Nc1nnc(s1)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A07 compound treatment 0.1326 -0.0151 -0.44 0.1528 0.0153 0.41 -0.021 -0.0346 1001324 SPBio_000005 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A08 compound treatment 0.1513 0.00358 0.11 0.1307 -0.00682 -0.18 -0.0563 -0.2648 2550 SPBio_000006 O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A09 compound treatment 0.1833 0.0356 1.05 0.1008 -0.0367 -1.0 0.035 0.0243 3058614 SPBio_000007 C[C@@H](CO)NC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A10 compound treatment 0.1658 0.0181 0.53 0.1286 -0.00892 -0.24 0.2046 0.3505 760 SPBio_000008 N[C@@H]1CONC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A11 compound treatment 0.1423 -0.00542 -0.16 0.1285 -0.00902 -0.24 -0.2855 -0.9783 3199904 SPBio_000009 OC(=O)c1ccccc1OC(=O)/C=C/C(=O)Oc2ccccc2C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A12 compound treatment 0.146 -0.00172 -0.05 0.1312 -0.00632 -0.17 -0.1569 -0.878 1267 SPBio_000010 CC(=O)Nc1ccc(O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A13 compound treatment 0.1512 0.00348 0.1 0.1736 0.0361 0.98 0.7643 0.7768 1300 SPBio_000011 OC(=O)c1cccnc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A14 compound treatment 0.3391 0.191 5.62 0.2009 0.0634 1.72 5.1913 0.8829 1001897 SPBio_000012 CC(=O)N[C@@H](CS)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A15 compound treatment 0.2715 0.124 3.64 0.1971 0.0596 1.62 3.7141 0.9333 3174099 SPBio_000013 Nc1cccc(c1)C(=C2C=CC(=N)C=C2)c3cccc(N)c3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A16 compound treatment 0.2134 0.0657 1.93 0.1463 0.00878 0.24 1.5329 0.7884 1037 SPBio_000014 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A17 compound treatment 0.1475 -2.17E-4 -0.01 0.1209 -0.0166 -0.45 -0.3232 -0.7171 1199 SPBio_000015 CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A18 compound treatment 0.1423 -0.00542 -0.16 0.1243 -0.0132 -0.36 -0.3661 -0.9332 1108 SPBio_000016 Cc1cc(=O)n(c2ccccc2)n1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A19 compound treatment 0.1397 -0.00802 -0.24 0.1377 1.81E-4 0.0 -0.1631 -0.6922 1096 SPBio_000017 C[N+](C)(C)CC(O)CC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A20 compound treatment 0.1363 -0.0114 -0.34 0.1267 -0.0108 -0.29 -0.4447 -0.9978 1132 SPBio_000018 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A21 compound treatment 0.1322 -0.0155 -0.46 0.1341 -0.00342 -0.09 -0.3879 -0.8339 3059433 SPBio_000019 CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A22 compound treatment 0.1391 -0.00862 -0.25 0.1443 0.00678 0.18 -0.049 -0.1565 697 SPBio_000020 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A23 mock treatment 0.1219 -0.0258 -0.76 0.1457 0.00818 0.22 -0.3795 -0.4801 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 A24 mock treatment 0.1251 -0.0226 -0.66 0.1466 0.00908 0.25 -0.2957 -0.4173 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B01 mock treatment 0.138 -0.00972 -0.29 0.1181 -0.0194 -0.53 -0.5743 -0.9586 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B02 mock treatment 0.1329 -0.0148 -0.44 0.1325 -0.00502 -0.14 -0.4041 -0.8859 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B03 compound treatment 0.157 0.00928 0.27 0.1408 0.00328 0.09 0.2558 0.8916 2060046 SPBio_000021 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@]4(C)O[C@]43[C@H]2OC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B04 compound treatment 0.1386 -0.00912 -0.27 0.1278 -0.00972 -0.26 -0.3758 -1.0 2060083 SPBio_000022 COC(=O)C(O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B05 compound treatment 0.8909 0.743 21.83 0.3293 0.192 5.2 19.1171 0.8517 2060226 SPBio_000023 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cc(cc34)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c7cc(O)c(O)c(O)c7 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B06 compound treatment 0.1431 -0.00462 -0.14 0.1132 -0.0243 -0.66 -0.5623 -0.8351 2060085 SPBio_000024 C[C@]12CCC3[C@@](C)([C@H](O)CC4[C@]3(C)C=CC(=O)OC4(C)C)C25OC5C(=O)O[C@H]1c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B07 compound treatment 0.1321 -0.0156 -0.46 0.1285 -0.00902 -0.24 -0.4974 -0.9566 2060422 SPBio_000025 CCOc1ccc(cc1)C(=O)c2cc(O)c(OC)c(OC)c2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B08 compound treatment 0.1588 0.0111 0.33 0.1322 -0.00532 -0.14 0.1282 0.3601 2069252 SPBio_000026 CCC(C)C(OC(=O)C)C(=O)O[C@H]1[C@H](OC=O)C(C(=C)C2(O)C(=O)C[C@@H](c3ccoc3)[C@]12C)[C@]4(C)C(CC(=O)OC)[C@@](C)(COC(=O)C)OC(=O)C[C@@H]4OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B09 compound treatment 0.1668 0.0191 0.56 0.0801 -0.0574 -1.56 -0.7047 -0.4258 2060223 SPBio_000027 COc1cc(OC)c2C[C@H](O)[C@H](Oc2c1)c3ccc(OC)c(OC)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B10 compound treatment 0.1565 0.00878 0.26 0.0848 -0.0527 -1.43 -0.8286 -0.5703 2060087 SPBio_000028 COC(=O)C(O)[C@H]1C(C)(C)C(OC(=O)/C(=C/C)/C)[C@@H]2C=C3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B11 compound treatment 0.2353 0.0876 2.57 0.1429 0.00538 0.15 1.9227 0.746 2060224 SPBio_000029 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B12 compound treatment 0.1839 0.0362 1.06 0.1303 -0.00722 -0.2 0.6132 0.5673 2060090 SPBio_000030 COC(=O)C[C@H]1C(C)(C)C(OC(=O)C)[C@]2(O)C=C3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B13 compound treatment 0.4445 0.297 8.72 0.2679 0.13 3.54 8.6659 0.921 2060169 SPBio_000031 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B14 compound treatment 0.1505 0.00278 0.08 0.1402 0.00268 0.07 0.1092 0.9983 2060089 SPBio_000032 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC32OC4(C)O[C@]53[C@H](OC(=O)C)[C@@]6(O)C(OC(=O)C7(C)OC7C)C8(C)CC6(O)[C@@](C)([C@H]8CC(=O)OC)[C@@]15O4)c9ccoc9 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B15 compound treatment 1.5441 1.4 41.03 0.5941 0.457 12.38 37.7651 0.8813 1254 SPBio_000033 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B16 compound treatment 0.1954 0.0477 1.4 0.1637 0.0262 0.71 1.4927 0.9504 2060091 SPBio_000034 CC(CC(O)C1OC1(C)C)[C@@H]2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CC[C@@]23C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B17 compound treatment 0.7272 0.579 17.02 0.2759 0.138 3.75 14.6922 0.8427 1859 SPBio_000035 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B18 compound treatment 0.1811 0.0334 0.98 0.1318 -0.00572 -0.16 0.5838 0.588 2060093 SPBio_000036 CC([C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C)C5OC(C)(C)C(O)C5O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B19 compound treatment 0.1313 -0.0164 -0.48 0.1094 -0.0281 -0.76 -0.8803 -0.9756 2060218 SPBio_000037 COc1c(CC(=O)c2cc3CC(O)C(C)(C)Oc3cc2O)ccc4OC(C)(C)C=Cc14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B20 compound treatment 0.1327 -0.015 -0.44 0.1249 -0.0126 -0.34 -0.554 -0.9921 2060094 SPBio_000038 COC(=O)C(O)[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B21 compound treatment 0.2741 0.126 3.71 0.1905 0.053 1.44 3.6416 0.9146 3054028 SPBio_000039 CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B22 compound treatment 0.1406 -0.00712 -0.21 0.1332 -0.00432 -0.12 -0.2307 -0.9625 2060115 SPBio_000040 CC(=CCOc1cc2oc(=O)ccc2cc1O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B23 mock treatment 0.1447 -0.00302 -0.09 0.123 -0.0145 -0.39 -0.3411 -0.8451 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 B24 mock treatment 0.1479 1.83E-4 0.01 0.1111 -0.0264 -0.72 -0.5029 -0.7018 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C01 mock treatment 0.133 -0.0147 -0.43 0.1144 -0.0231 -0.63 -0.7491 -0.9835 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C02 mock treatment 0.1611 0.0134 0.39 0.1251 -0.0124 -0.34 0.0399 0.077 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C03 compound treatment 0.1453 -0.00242 -0.07 0.1343 -0.00322 -0.09 -0.112 -0.9948 2069233 SPBio_000041 COc1ccc2C3CCC4(C)C(O)[C@H](O)CC4C3CCc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C04 compound treatment 0.1315 -0.0162 -0.48 0.1213 -0.0162 -0.44 -0.6479 -0.9992 844 SPBio_000042 CNCCCN1c2ccccc2CCc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C05 compound treatment 0.1205 -0.0272 -0.8 0.1183 -0.0192 -0.52 -0.934 -0.9785 2069241 SPBio_000043 COc1ccc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C06 compound treatment 0.1441 -0.00362 -0.11 0.136 -0.00152 -0.04 -0.1043 -0.9149 678 SPBio_000044 NCC(CC(=O)O)c1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C07 compound treatment 0.1633 0.0156 0.46 0.1391 0.00158 0.04 0.354 0.77 1094519 SPBio_000045 CC(=O)N1CCCC1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C08 compound treatment 0.1925 0.0448 1.32 0.1357 -0.00182 -0.05 0.8954 0.6801 1469 SPBio_000046 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C09 compound treatment 0.1778 0.0301 0.88 0.1412 0.00368 0.1 0.6955 0.782 736 SPBio_000047 COC(=O)C(N)CS 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C10 compound treatment 0.1711 0.0234 0.69 0.1305 -0.00702 -0.19 0.3512 0.4926 1000124 SPBio_000048 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C11 compound treatment 0.185 0.0373 1.1 0.1704 0.0329 0.89 1.4051 0.9948 978 SPBio_000049 COC(=O)C(C)C[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C12 compound treatment 0.1404 -0.00732 -0.21 0.1444 0.00688 0.19 -0.0201 -0.0705 997 SPBio_000050 NCc1ccc(cc1)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C13 compound treatment 0.1385 -0.00922 -0.27 0.1511 0.0136 0.37 0.069 0.1508 2069271 SPBio_000051 C[C@H](N)[C@H](O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C14 compound treatment 0.1466 -0.00112 -0.03 0.1162 -0.0213 -0.58 -0.4321 -0.7461 1252 SPBio_000052 CC(C)NCC(O)c1cc(O)cc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C15 compound treatment 0.4643 0.317 9.3 0.3547 0.217 5.89 10.7418 0.9757 1404 SPBio_000053 Nc1ccc(N=Nc2ccccc2)c(N)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C16 compound treatment 0.1237 -0.024 -0.71 0.1229 -0.0146 -0.4 -0.7793 -0.9628 1485 SPBio_000054 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C17 compound treatment 0.1424 -0.00532 -0.16 0.1403 0.00278 0.08 -0.0571 -0.3294 1090918 SPBio_000055 Cc1nc(C)c(Cl)c(O)c1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C18 compound treatment 0.1484 6.83E-4 0.02 0.123 -0.0145 -0.39 -0.2643 -0.6702 1292 SPBio_000056 O=c1[nH]cnc2[nH]ncc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C19 compound treatment 0.1472 -5.17E-4 -0.02 0.1148 -0.0227 -0.62 -0.4464 -0.7243 3182 SPBio_000057 CCCc1cc(ccn1)C(=S)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C20 compound treatment 0.1599 0.0122 0.36 0.1275 -0.01 -0.27 0.0609 0.1356 1332 SPBio_000058 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C21 compound treatment 0.2074 0.0597 1.75 0.1904 0.0529 1.43 2.254 0.995 3199905 SPBio_000059 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c5nc6cc(C)ccn6c5c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C22 compound treatment 0.1135 -0.0342 -1.01 0.0962 -0.0413 -1.12 -1.5032 -0.9985 3177311 SPBio_000060 C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C23 mock treatment 0.1241 -0.0236 -0.69 0.1209 -0.0166 -0.45 -0.8093 -0.9782 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 C24 mock treatment 0.1399 -0.00782 -0.23 0.1352 -0.00232 -0.06 -0.2069 -0.8688 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D01 mock treatment 0.1677 0.02 0.59 0.1233 -0.0142 -0.39 0.1424 0.2028 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D02 mock treatment 0.1517 0.00398 0.12 0.1224 -0.0151 -0.41 -0.2072 -0.4859 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D03 compound treatment 1.7165 1.57 46.09 0.7215 0.584 15.84 43.7898 0.8985 2069246 SPBio_000061 Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D04 compound treatment 0.1316 -0.0161 -0.47 0.1157 -0.0218 -0.59 -0.7533 -0.9939 2060364 SPBio_000062 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D05 compound treatment 0.1281 -0.0196 -0.58 0.1178 -0.0197 -0.53 -0.7857 -0.9993 3198309 SPBio_000063 CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C.CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D06 compound treatment 0.1371 -0.0106 -0.31 0.1239 -0.0136 -0.37 -0.4817 -0.9965 2060372 SPBio_000064 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C(CC[C@@]4(C)[C@@H](OC(=O)C=C34)c5ccoc5)[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D07 compound treatment 0.2111 0.0634 1.86 0.1146 -0.0229 -0.62 0.8772 0.4468 2060203 SPBio_000065 CCOC(=O)c1c(C)cc(O)c(C)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D08 compound treatment 0.156 0.00828 0.24 0.1223 -0.0152 -0.41 -0.1198 -0.25 2060145 SPBio_000066 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)C=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D09 compound treatment 0.6009 0.453 13.31 0.231 0.0935 2.54 11.2073 0.8269 2060100 SPBio_000067 OC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D10 compound treatment 0.155 0.00728 0.21 0.1466 0.00908 0.25 0.3254 0.9975 2060127 SPBio_000068 COC1CC2=C3C[C@H]4C(=O)C(C)(C)[C@H](CC(=O)OC)[C@@](C)(C3CC[C@@]2(C)[C@@H](O1)c5ccoc5)C4=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D11 compound treatment 1.911 1.76 51.8 0.8284 0.691 18.74 49.8805 0.9055 1017609 SPBio_000069 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D12 compound treatment 0.144 -0.00372 -0.11 0.122 -0.0155 -0.42 -0.3748 -0.862 2060118 SPBio_000070 COC(=O)CC1C(C)(C)C(O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D13 compound treatment 0.1371 -0.0106 -0.31 0.1739 0.0364 0.99 0.4771 0.4611 2069330 SPBio_000071 COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D14 compound treatment 0.1519 0.00418 0.12 0.1157 -0.0218 -0.59 -0.3315 -0.5486 2060121 SPBio_000072 COC(=O)C[C@H]1C(C)(C)C2(Cl)O[C@]34CC2C(=O)[C@]1(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C35)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D15 compound treatment 1.735 1.59 46.63 0.6862 0.549 14.88 43.4972 0.8886 2060495 SPBio_000073 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4[C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c7cc(O)c(O)c(O)c7 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D16 compound treatment 0.1311 -0.0166 -0.49 0.1362 -0.00132 -0.04 -0.3705 -0.7569 2060150 SPBio_000074 CC1(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(C)OC(=O)CC12)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D17 compound treatment 0.1774 0.0297 0.87 0.1371 -4.19E-4 -0.01 0.6086 0.6978 3173879 SPBio_000075 CC(=CCc1c2OC(C)(C)C=Cc2c(OC(=O)C)c3c(=O)c(OC(=O)C)c(oc13)c4ccccc4)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D18 compound treatment 0.1901 0.0424 1.25 0.1466 0.00908 0.25 1.0546 0.8309 2060154 SPBio_000076 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D19 compound treatment 0.1287 -0.019 -0.56 0.1179 -0.0196 -0.53 -0.7713 -0.9997 3054809 SPBio_000077 COc1ccc2C(=O)C(Cc3ccc(OC)c(OC(=O)C)c3)COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D20 compound treatment 0.138 -0.00972 -0.29 0.1109 -0.0266 -0.72 -0.7124 -0.9176 2060037 SPBio_000078 CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D21 compound treatment 0.1271 -0.0206 -0.61 0.12 -0.0175 -0.48 -0.7643 -0.9928 2060139 SPBio_000079 COc1ccc([C@@H]2COc3c(OC)c(OC)ccc3C2)c(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D22 compound treatment 0.1764 0.0287 0.84 0.1363 -0.00122 -0.03 0.5725 0.6788 2060350 SPBio_000080 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D23 mock treatment 0.1331 -0.0146 -0.43 0.1297 -0.00782 -0.21 -0.4536 -0.9471 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 D24 mock treatment 0.1584 0.0107 0.31 0.13 -0.00752 -0.2 0.0777 0.2077 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E01 mock treatment 0.1713 0.0236 0.69 0.1334 -0.00412 -0.11 0.4109 0.5855 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E02 mock treatment 0.1687 0.021 0.62 0.122 -0.0155 -0.42 0.1383 0.1853 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E03 compound treatment 0.136 -0.0117 -0.34 0.1339 -0.00362 -0.1 -0.3128 -0.8739 1014792 SPBio_000081 OC(=O)c1cc2ccccc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E04 compound treatment 0.1288 -0.0189 -0.56 0.132 -0.00552 -0.15 -0.4988 -0.8667 1365 SPBio_000082 CN(C)CCC=C1c2ccccc2CCc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E05 compound treatment 0.4062 0.258 7.59 0.2394 0.102 2.76 7.3236 0.9063 3173210 SPBio_000083 CO/N=C(\C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(=O)c(=O)[nH]n3C)/c4csc(N)n4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E06 compound treatment 0.1586 0.0109 0.32 0.1637 0.0262 0.71 0.7282 0.9351 3173722 SPBio_000084 NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)C3O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E07 compound treatment 0.1606 0.0129 0.38 0.1554 0.0179 0.48 0.6105 0.9925 1310 SPBio_000085 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E08 compound treatment 0.4255 0.278 8.16 0.2378 0.1 2.72 7.6939 0.8944 712 SPBio_000086 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E09 compound treatment 0.1681 0.0204 0.6 0.1302 -0.00732 -0.2 0.2831 0.4487 1010201 SPBio_000087 ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E10 compound treatment 2.4047 2.26 66.31 2.2649 2.13 57.7 87.6851 0.9976 679 SPBio_000088 CC(=O)Nc1cc(ccc1O)[As](=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E11 compound treatment 0.1568 0.00908 0.27 0.1624 0.0249 0.67 0.6658 0.9176 193 SPBio_000089 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E12 compound treatment 0.1429 -0.00482 -0.14 0.1562 0.0187 0.51 0.2582 0.4908 995 SPBio_000090 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E13 compound treatment 0.1556 0.00788 0.23 0.129 -0.00852 -0.23 4.0E-4 0.0012 2801 SPBio_000091 CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E14 compound treatment 0.1317 -0.016 -0.47 0.1267 -0.0108 -0.29 -0.5402 -0.9742 1141 SPBio_000092 CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E15 compound treatment 0.1502 0.00248 0.07 0.1369 -6.19E-4 -0.02 0.0397 0.5305 3199906 SPBio_000093 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)/C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E16 compound treatment 0.2123 0.0646 1.9 0.1649 0.0274 0.74 1.8668 0.9162 735 SPBio_000094 NNC(=O)c1ccncc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E17 compound treatment 0.1711 0.0234 0.69 0.1328 -0.00472 -0.13 0.3953 0.5656 2069298 SPBio_000095 CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E18 compound treatment 0.1611 0.0134 0.39 0.1611 0.0236 0.64 0.7302 0.9727 1519 SPBio_000096 CC1(C)OC(=O)NC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E19 compound treatment 0.1387 -0.00902 -0.26 0.1329 -0.00462 -0.13 -0.2759 -0.9415 3173493 SPBio_000097 CC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E20 compound treatment 0.1614 0.0137 0.4 0.1478 0.0103 0.28 0.4814 0.984 1414 SPBio_000098 CC(=O)NO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E21 compound treatment 0.175 0.0273 0.8 0.1195 -0.018 -0.49 0.2212 0.2356 1467 SPBio_000099 CCCCOc1ccc(OCCCN2CCOCC2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E22 compound treatment 0.1491 0.00138 0.04 0.1166 -0.0209 -0.57 -0.3725 -0.6548 1035 SPBio_000100 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E23 mock treatment 0.1572 0.00948 0.28 0.1464 0.00888 0.24 0.3673 0.9974 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 E24 mock treatment 0.1962 0.0485 1.42 0.1492 0.0117 0.32 1.2312 0.8438 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F01 mock treatment 0.1466 -0.00112 -0.03 0.1297 -0.00782 -0.21 -0.1732 -0.807 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F02 mock treatment 0.1611 0.0134 0.39 0.1426 0.00508 0.14 0.3755 0.9012 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F03 compound treatment 0.6159 0.468 13.75 0.2855 0.148 4.01 12.5641 0.8769 3173749 SPBio_000101 COc1cc2OC[C@H]3Oc4c5CC(Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F04 compound treatment 0.2018 0.0541 1.59 0.1612 0.0237 0.64 1.5777 0.9206 2060160 SPBio_000102 CC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F05 compound treatment 0.1754 0.0277 0.81 0.1412 0.00368 0.1 0.6457 0.788 1008719 SPBio_000103 COC(=O)C(O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F06 compound treatment 0.1592 0.0115 0.34 0.1312 -0.00632 -0.17 0.1174 0.3102 2060129 SPBio_000104 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F07 compound treatment 0.235 0.0873 2.56 0.1803 0.0428 1.16 2.6337 0.9357 2060163 SPBio_000105 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F08 compound treatment 0.1984 0.0507 1.49 0.1492 0.0117 0.32 1.2769 0.8388 2060365 SPBio_000106 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C3OC3[C@]2(C)C4CC[C@@]5(C)[C@@H](OC(=O)C6OC65[C@]14C)c7ccoc7 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F09 compound treatment 0.1829 0.0352 1.03 0.1445 0.00698 0.19 0.8648 0.8229 2060165 SPBio_000107 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F10 compound treatment 0.1531 0.00538 0.16 0.133 -0.00452 -0.12 0.0252 0.1257 2060162 SPBio_000108 COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F11 compound treatment 0.3755 0.228 6.69 0.1257 -0.0118 -0.32 4.5054 0.6725 1372522 SPBio_000109 COc1ccc(cc1)c2coc3cc(OC)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F12 compound treatment 0.1752 0.0275 0.81 0.1207 -0.0168 -0.46 0.2484 0.2678 2060177 SPBio_000110 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]2(C)[C@H]7O[C@H]7C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F13 compound treatment 0.1918 0.0441 1.3 0.1547 0.0172 0.47 1.2453 0.9047 2069309 SPBio_000111 COc1cc2OC[C@H]3Oc4c5CCC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F14 compound treatment 0.135 -0.0127 -0.37 0.1432 0.00568 0.15 -0.1553 -0.3841 2060320 SPBio_000112 COc1ccc2CC[C@@H]3CC(=O)CC[C@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F15 compound treatment 0.5222 0.374 11.0 0.1954 0.0579 1.57 8.8897 0.7999 2060494 SPBio_000113 COc1ccc2C(=O)C(Cc3ccc(OC)c(OC)c3)COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F16 compound treatment 0.1849 0.0372 1.09 0.1384 8.81E-4 0.02 0.7893 0.7224 3173369 SPBio_000114 CC(C)c1c(OC(=O)C)ccc2c1CCC3C(C)(C)CCC[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F17 compound treatment 0.1938 0.0461 1.35 0.1456 0.00808 0.22 1.1123 0.811 2060110 SPBio_000115 COc1ccc(c(OC)c1)c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F18 compound treatment 0.1397 -0.00802 -0.24 1.0023 0.865 23.45 16.4176 0.7 2060034 SPBio_000116 CC(C)c1c(O)ccc2c1CCC3[C@](C)(CCC[C@@]32C)C=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F19 compound treatment 0.204 0.0563 1.65 0.1545 0.017 0.46 1.4949 0.8709 2060102 SPBio_000117 COc1ccc2C(=O)c3cc(OC)c(OC)cc3CC(=O)COc2c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F20 compound treatment 1.0691 0.921 27.07 0.1615 0.024 0.65 19.6011 0.7239 2060126 SPBio_000118 CC(C)c1c(O)ccc2c1CCC3[C@@](C)(CO)CCC[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F21 compound treatment 0.1887 0.041 1.2 0.1338 -0.00372 -0.1 0.7801 0.6456 1059133 SPBio_000119 COc1ccc(C(=O)c2ccccc2)c(O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F22 compound treatment 0.1192 -0.0285 -0.84 0.118 -0.0195 -0.53 -0.9668 -0.9755 3053987 SPBio_000120 CC(=O)C1CC[C@H]2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F23 mock treatment 0.1438 -0.00392 -0.12 0.1279 -0.00962 -0.26 -0.2659 -0.9324 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 F24 mock treatment 0.168 0.0203 0.6 0.1257 -0.0118 -0.32 0.1947 0.2877 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G01 mock treatment 0.1632 0.0155 0.45 0.1376 8.1E-5 0.0 0.3232 0.7105 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G02 mock treatment 0.1497 0.00198 0.06 0.1349 -0.00262 -0.07 -0.009 -0.0984 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G03 compound treatment 0.1573 0.00958 0.28 0.143 0.00548 0.15 0.3042 0.9555 2060144 SPBio_000121 COc1cccc(c1)c2cc(=O)c3cc(OC)ccc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G04 compound treatment 0.2173 0.0696 2.04 0.1827 0.0452 1.23 2.312 0.97 696 SPBio_000122 Oc1cccc2Cc3cccc(O)c3C(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G05 compound treatment 0.1879 0.0402 1.18 0.1435 0.00598 0.16 0.9495 0.7968 3077146 SPBio_000123 CN[C@@H]1[C@@H](O)C(OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)OC[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G06 compound treatment 0.1666 0.0189 0.55 0.3537 0.216 5.86 4.5381 0.7706 1124 SPBio_000124 CN1C2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G07 compound treatment 0.1584 0.0107 0.31 0.1413 0.00378 0.1 0.2944 0.8917 3077147 SPBio_000125 CC(O)Cn1c(C)ncc1[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G08 compound treatment 0.6319 0.484 14.23 0.6948 0.557 15.11 20.7458 0.9995 1247 SPBio_000126 Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G09 compound treatment 0.1644 0.0167 0.49 0.1303 -0.00722 -0.2 0.2081 0.3943 1461079 SPBio_000127 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(C)CC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G10 compound treatment 0.1668 0.0191 0.56 0.1274 -0.0101 -0.27 0.2024 0.3242 1327 SPBio_000128 C[N+](C)(C)CCOC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G11 compound treatment 0.0921 -0.0556 -1.63 0.1232 -0.0143 -0.39 -1.43 -0.8514 3480340 SPBio_000129 c1cn(cn1)C(c2ccccc2)c3ccc(cc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G12 compound treatment 0.1683 0.0206 0.6 0.1454 0.00788 0.21 0.5787 0.9023 1432 SPBio_000130 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G13 compound treatment 0.1625 0.0148 0.43 0.1309 -0.00662 -0.18 0.1802 0.3834 3199907 SPBio_000131 OC(=O)c1cn(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G14 compound treatment 0.1442 -0.00352 -0.1 0.1358 -0.00172 -0.05 -0.106 -0.9353 873 SPBio_000132 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G15 compound treatment 0.1484 6.83E-4 0.02 0.1424 0.00488 0.13 0.1078 0.805 1007083 SPBio_000133 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G16 compound treatment 0.1577 0.00998 0.29 0.1315 -0.00602 -0.16 0.092 0.274 1513 SPBio_000134 CCOC(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G17 compound treatment 0.1226 -0.0251 -0.74 0.1273 -0.0102 -0.28 -0.7178 -0.9106 1008492 SPBio_000135 O=C(CC(=O)c1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G18 compound treatment 0.1384 -0.00932 -0.27 0.1241 -0.0134 -0.36 -0.4509 -0.9901 1000042 SPBio_000136 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G19 compound treatment 0.1787 0.031 0.91 0.1378 2.81E-4 0.01 0.649 0.713 3480338 SPBio_000137 OC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c3ccc(Cl)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G20 compound treatment 0.3181 0.17 5.01 0.2028 0.0653 1.77 4.7915 0.9024 3172713 SPBio_000138 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G21 compound treatment 0.1698 0.0221 0.65 0.1228 -0.0147 -0.4 0.1765 0.2317 903 SPBio_000139 COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G22 compound treatment 0.2081 0.0604 1.77 0.1632 0.0257 0.7 1.7469 0.9166 1336 SPBio_000140 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G23 mock treatment 0.1581 0.0104 0.31 0.1716 0.0341 0.92 0.8693 0.8931 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 G24 mock treatment 0.1662 0.0185 0.54 0.1386 0.00108 0.03 0.4047 0.7442 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H01 mock treatment 0.1496 0.00188 0.06 0.1653 0.0278 0.75 0.5719 0.757 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H02 mock treatment 0.1537 0.00598 0.18 0.1409 0.00338 0.09 0.1891 0.954 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H03 compound treatment 0.1479 1.83E-4 0.01 0.1388 0.00128 0.03 0.0284 0.8067 2060106 SPBio_000141 COc1cc(cc(OC)c1OC)c2coc3cc(OC)c(OC)c(OC)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H04 compound treatment 1.5537 1.41 41.31 1.7777 1.64 44.48 60.6628 0.9993 3173992 SPBio_000142 CC(C)c1c(O)ccc2c1CCC3C(C)(C)CCC[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H05 compound treatment 1.8938 1.75 51.3 1.2482 1.11 30.12 57.5738 0.9678 3054981 SPBio_000143 COc1ccc(cc1)c2cc(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H06 compound treatment 0.1495 0.00178 0.05 0.2542 0.117 3.16 2.2747 0.7187 2060280 SPBio_000144 C[C@H]1C2C(CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)OC(=O)C)O[C@]61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H07 compound treatment 2.1244 1.98 58.07 1.3691 1.23 33.4 64.683 0.9655 3054030 SPBio_000145 Oc1cc(O)cc(/C=C/c2ccccc2)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H08 compound treatment 0.1709 0.0232 0.68 0.156 0.0185 0.5 0.836 0.9886 3174366 SPBio_000146 C[C@H]1C2C(CC3C4CC[C@@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)OC(=O)C)O[C@]61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H09 compound treatment 1.0623 0.915 26.87 0.2612 0.124 3.35 21.3718 0.7893 3055207 SPBio_000147 COc1cc(O)cc(/C=C/c2ccccc2)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H10 compound treatment 0.1657 0.018 0.53 0.1415 0.00398 0.11 0.4499 0.8344 2060351 SPBio_000148 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4=CC(=O)[C@]23C)OC(=O)C)OC61OCC(C)CC6Br 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H11 compound treatment 0.1929 0.0452 1.33 0.1485 0.011 0.3 1.1492 0.8447 3054032 SPBio_000149 COc1cc(C/C=C/c2ccccc2)c(OC)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H12 compound treatment 0.1397 -0.00802 -0.24 0.1274 -0.0101 -0.27 -0.3606 -0.9971 2060188 SPBio_000150 C[C@H]1C2C(CC3C4CCC5C[C@@H](O)CCC5(C)C4=CCC23C)OC61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H13 compound treatment 0.1406 -0.00712 -0.21 0.1312 -0.00632 -0.17 -0.269 -0.9951 2060259 SPBio_000151 COc1ccc2c(=O)c(CC(=O)O)coc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H14 compound treatment 0.1514 0.00368 0.11 0.1311 -0.00642 -0.17 -0.0466 -0.2273 3173999 SPBio_000152 C[C@H]1C2C(CC3C4CC[C@H]5CC(CCC5(C)C4CC(=O)C23C)OC(=O)C)OC61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H15 compound treatment 0.1661 0.0184 0.54 0.1198 -0.0177 -0.48 0.0421 0.0582 2060294 SPBio_000153 COc1ccc2C(=O)C(Cc3ccc(OC)c(O)c3)COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H16 compound treatment 0.1347 -0.013 -0.38 0.1156 -0.0219 -0.59 -0.6908 -0.9772 3054097 SPBio_000154 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H17 compound treatment 0.1486 8.83E-4 0.03 0.1514 0.0139 0.38 0.2845 0.754 2060133 SPBio_000155 COc1cc(cc(O)c1OC)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H18 compound treatment 0.1295 -0.0182 -0.54 0.1185 -0.019 -0.52 -0.7432 -0.9998 3173995 SPBio_000156 C[C@H]1C2C(O[C@@]31CC[C@@H](C)CO3)C(O)C4C5CC[C@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)C5CC[C@]24C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H19 compound treatment 0.1454 -0.00232 -0.07 0.1199 -0.0176 -0.48 -0.386 -0.7998 3054129 SPBio_000157 CO[C@@H]1CC2N3CC(O)C2(C=C1)c4cc5OCOc5c(OC)c4C3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H20 compound treatment 0.1706 0.0229 0.67 0.118 -0.0195 -0.53 0.101 0.1181 1355 SPBio_000158 CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H21 compound treatment 0.12 -0.0277 -0.81 0.1246 -0.0129 -0.35 -0.8236 -0.929 2060069 SPBio_000159 COc1cc(cc(O)c1OC)c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H22 compound treatment 0.1353 -0.0124 -0.36 0.1191 -0.0184 -0.5 -0.6112 -0.9881 2060207 SPBio_000160 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H23 mock treatment 0.1455 -0.00222 -0.07 0.1308 -0.00672 -0.18 -0.1749 -0.9039 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 H24 mock treatment 0.1343 -0.0134 -0.39 0.17 0.0325 0.88 0.3442 0.3566 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I01 mock treatment 0.1576 0.00988 0.29 0.1248 -0.0127 -0.34 -0.0386 -0.0856 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I02 mock treatment 0.1368 -0.0109 -0.32 0.1316 -0.00592 -0.16 -0.3403 -0.9488 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I03 compound treatment 0.1537 0.00598 0.18 0.1427 0.00518 0.14 0.2236 0.9938 2060260 SPBio_000161 COc1ccc(cc1)C2CC(=O)c3ccc(OC)cc3O2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I04 compound treatment 0.6218 0.474 13.93 0.2799 0.142 3.86 12.5793 0.8703 759 SPBio_000162 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I05 compound treatment 0.1655 0.0178 0.52 0.1507 0.0132 0.36 0.6222 0.9829 2335 SPBio_000163 COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I06 compound treatment 0.1811 0.0334 0.98 0.1382 6.81E-4 0.02 0.7066 0.7203 807 SPBio_000164 CCCc1ncc(C[n+]2ccccc2C)c(N)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I07 compound treatment 0.1795 0.0318 0.93 0.1555 0.018 0.49 1.0051 0.9541 1025940 SPBio_000165 Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I08 compound treatment 0.1632 0.0155 0.45 0.1564 0.0189 0.51 0.6837 0.9983 1381 SPBio_000166 Nc1ccc(cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I09 compound treatment 0.1404 -0.00732 -0.21 0.1421 0.00458 0.12 -0.0642 -0.2584 2516 SPBio_000167 CC(C)OC(=O)Nc1cccc(Cl)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I10 compound treatment 0.1455 -0.00222 -0.07 0.1542 0.0167 0.45 0.2738 0.5991 1303 SPBio_000168 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I11 compound treatment 0.1262 -0.0215 -0.63 0.1321 -0.00542 -0.15 -0.5509 -0.8489 2069315 SPBio_000169 COc1cc(OC)c2c(=O)c(coc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I12 compound treatment 0.1541 0.00638 0.19 0.142 0.00448 0.12 0.2185 0.978 1019 SPBio_000170 NC(=O)N1c2ccccc2C=Cc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I13 compound treatment 2.0834 1.94 56.87 1.0698 0.932 25.28 58.0914 0.9334 2060112 SPBio_000171 COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I14 compound treatment 0.296 0.148 4.36 0.1828 0.0453 1.23 3.9489 0.8724 1400 SPBio_000172 CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I15 compound treatment 0.8974 0.75 22.03 0.1328 -0.00472 -0.13 15.4837 0.703 1602 SPBio_000173 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I16 compound treatment 0.1437 -0.00402 -0.12 0.1275 -0.01 -0.27 -0.2756 -0.9303 1000114 SPBio_000174 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I17 compound treatment 1.3902 1.24 36.5 1.4276 1.29 34.99 50.5522 0.9998 2069308 SPBio_000175 CC(=CCc1c(O)cc2occ(c3ccc4OCOc4c3)c(=O)c2c1O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I18 compound treatment 0.1632 0.0155 0.45 0.0938 -0.0437 -1.19 -0.5168 -0.4069 1272 SPBio_000176 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I19 compound treatment 0.117 -0.0307 -0.9 0.1163 -0.0212 -0.58 -1.0451 -0.9764 1534 SPBio_000177 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I20 compound treatment 0.1631 0.0154 0.45 0.1215 -0.016 -0.43 0.0124 0.0197 1000138 SPBio_000178 CC(C)Cc1ccc(cc1)C(C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I21 compound treatment 0.2069 0.0592 1.74 0.1204 -0.0171 -0.46 0.9012 0.5008 2060354 SPBio_000179 COc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I22 compound treatment 0.1049 -0.0428 -1.26 0.1174 -0.0201 -0.55 -1.2753 -0.9301 1157 SPBio_000180 CC(=O)N1CCN(CC1)c2ccc(OCC3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I23 mock treatment 0.146 -0.00172 -0.05 0.1305 -0.00702 -0.19 -0.1703 -0.8647 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 I24 mock treatment 0.1245 -0.0232 -0.68 0.1239 -0.0136 -0.37 -0.7435 -0.9585 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J01 mock treatment 0.1369 -0.0108 -0.32 0.1423 0.00478 0.13 -0.133 -0.3876 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J02 mock treatment 0.1384 -0.00932 -0.27 0.1265 -0.011 -0.3 -0.4049 -0.999 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J03 compound treatment 0.2032 0.0555 1.63 0.1598 0.0223 0.6 1.5799 0.9088 2120750 SPBio_000181 CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J04 compound treatment 0.1546 0.00688 0.2 0.1533 0.0158 0.43 0.4456 0.9414 2060212 SPBio_000182 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J05 compound treatment 0.3642 0.216 6.36 0.216 0.0785 2.13 6.0024 0.895 2060070 SPBio_000183 COc1c(O)cc(O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J06 compound treatment 0.1611 0.0134 0.39 0.1366 -9.19E-4 -0.02 0.2604 0.661 3054128 SPBio_000184 COC1C[C@H]2N3CC(O)C2(C=C1)c4cc5OCOc5cc4C3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J07 compound treatment 0.166 0.0183 0.54 0.1253 -0.0122 -0.33 0.1455 0.2305 3177381 SPBio_000185 Oc1ccc(cc1)C(=O)/C=C/c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J08 compound treatment 0.1189 -0.0288 -0.85 0.144 0.00648 0.18 -0.4744 -0.5486 2060036 SPBio_000186 CC1=CCc2c(O)c3c(=O)cc(C)oc3cc2OC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J09 compound treatment 0.677 0.529 15.55 0.3503 0.213 5.77 15.0761 0.9089 2060263 SPBio_000187 COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J10 compound treatment 0.133 -0.0147 -0.43 0.1141 -0.0234 -0.64 -0.7549 -0.9824 2060187 SPBio_000188 COc1cccc(/C=C/C(=O)O)c1C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J11 compound treatment 0.1184 -0.0293 -0.86 0.1256 -0.0119 -0.32 -0.8376 -0.9105 1032994 SPBio_000189 O=C1CC(Oc2ccccc12)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J12 compound treatment 0.1275 -0.0202 -0.59 0.1242 -0.0133 -0.36 -0.6754 -0.9716 2060117 SPBio_000190 Cc1ccc2c(CC[C@H]3CC(=O)CC[C@@]32C)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J13 compound treatment 0.1431 -0.00462 -0.14 0.1271 -0.0104 -0.28 -0.2957 -0.9435 2060208 SPBio_000191 COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4CC(O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J14 compound treatment 0.1466 -0.00112 -0.03 0.129 -0.00852 -0.23 -0.1866 -0.7996 2060158 SPBio_000192 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](OC(=O)C)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J15 compound treatment 0.1503 0.00258 0.08 0.1313 -0.00622 -0.17 -0.0656 -0.3548 3058620 SPBio_000193 O[C@@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J16 compound treatment 0.1964 0.0487 1.43 0.1337 -0.00382 -0.1 0.9381 0.6542 2060153 SPBio_000194 COc1cccc2c1CCC3=CC(=O)CC[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J17 compound treatment 1.8511 1.7 50.04 2.1455 2.01 54.46 73.8946 0.9991 2060238 SPBio_000195 Cc1cc(O)cc(O)c1C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J18 compound treatment 0.7226 0.575 16.89 0.4081 0.271 7.34 17.1319 0.9303 3173991 SPBio_000196 C[C@@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J19 compound treatment 0.4563 0.309 9.07 0.384 0.246 6.68 11.1375 0.9888 2060216 SPBio_000197 COc1cc2OC[C@H]3Oc4c(ccc5oc(cc45)C(C)C)C(=O)[C@H]3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J20 compound treatment 0.1487 9.83E-4 0.03 0.1321 -0.00542 -0.15 -0.0835 -0.5576 2060214 SPBio_000198 COc1c(ccc2OC(C)(C)C=Cc12)c3coc4cc5OC(C)(C)C(O)Cc5cc4c3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J21 compound treatment 0.1512 0.00348 0.1 0.1482 0.0107 0.29 0.2772 0.9022 2060242 SPBio_000199 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J22 compound treatment 0.3468 0.199 5.85 0.279 0.141 3.84 6.8491 0.9791 3077173 SPBio_000200 CCOc1ccc(cc1)C(=O)c2ccc(OC)c(O)c2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J23 mock treatment 0.137 -0.0107 -0.31 0.1339 -0.00362 -0.1 -0.2921 -0.8855 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 J24 mock treatment 0.1452 -0.00252 -0.07 0.1345 -0.00302 -0.08 -0.1102 -0.9987 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K01 mock treatment 0.1491 0.00138 0.04 0.149 0.0115 0.31 0.2489 0.7926 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K02 mock treatment 0.164 0.0163 0.48 0.1483 0.0108 0.29 0.545 0.9721 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K03 compound treatment 0.1256 -0.0221 -0.65 0.1275 -0.01 -0.27 -0.6516 -0.9252 1403 SPBio_000201 COC(=O)C1=CCCN(C)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K04 compound treatment 0.1581 0.0104 0.31 0.1421 0.00458 0.12 0.3035 0.9216 1167 SPBio_000202 NCCCCCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K05 compound treatment 0.1208 -0.0269 -0.79 0.1374 -1.19E-4 0.0 -0.5615 -0.71 1013706 SPBio_000203 O=c1c2ccccc2oc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K06 compound treatment 0.1716 0.0239 0.7 0.1439 0.00638 0.17 0.6185 0.8559 834 SPBio_000204 CC(C[N+](C)(C)C)OC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K07 compound treatment 0.2721 0.124 3.65 0.16 0.0225 0.61 3.0151 0.8138 592 SPBio_000205 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K08 compound treatment 0.1658 0.0181 0.53 0.1408 0.00328 0.09 0.4386 0.8142 1059 SPBio_000206 CN(C)CC/C=C\1/c2ccccc2COc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K09 compound treatment 1.4664 1.32 38.74 1.5436 1.41 38.13 54.3598 1.0 2069329 SPBio_000207 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(OC)c(c3)c4c(O)cc(O)c5c(=O)cc(oc45)c6ccc(O)cc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K10 compound treatment 0.1185 -0.0292 -0.86 0.1309 -0.00662 -0.18 -0.7339 -0.8369 1373 SPBio_000208 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K11 compound treatment 0.1845 0.0368 1.08 0.1705 0.033 0.89 1.3966 0.9956 2069249 SPBio_000209 COc1ccc(cc1)c2coc3c(O)c(OC)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K12 compound treatment 0.1222 -0.0255 -0.75 0.1563 0.0188 0.51 -0.1699 -0.1875 1360 SPBio_000210 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K13 compound treatment 0.1112 -0.0365 -1.07 0.1354 -0.00212 -0.06 -0.7993 -0.7439 1250 SPBio_000211 COc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K14 compound treatment 0.1452 -0.00252 -0.07 0.1282 -0.00932 -0.25 -0.231 -0.8772 1396 SPBio_000212 Cc1cc(O)cc(C)c1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K15 compound treatment 0.1683 0.0206 0.6 0.1576 0.0201 0.54 0.8127 0.9986 1672652 SPBio_000213 COc1ccc(cc1)c2cc(=O)c3ccc(OC)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K16 compound treatment 0.1865 0.0388 1.14 0.1794 0.0419 1.14 1.6089 1.0 2069266 SPBio_000214 CNC(C)[C@H](O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K17 compound treatment 0.17 0.0223 0.65 0.1688 0.0313 0.85 1.0628 0.9918 2069226 SPBio_000215 COc1ccc2-c3oc4cc(OC)ccc4c3COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K18 compound treatment 0.1761 0.0284 0.83 0.1314 -0.00612 -0.17 0.4723 0.5555 1445 SPBio_000216 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K19 compound treatment 0.3103 0.163 4.78 0.1965 0.059 1.6 4.5087 0.8951 353 SPBio_000217 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K20 compound treatment 0.1582 0.0105 0.31 0.1286 -0.00892 -0.24 0.0467 0.1193 1476 SPBio_000218 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K21 compound treatment 0.1567 0.00898 0.26 0.1272 -0.0103 -0.28 -0.0113 -0.0293 1116 SPBio_000219 S=c1[nH]cnc2nc[nH]c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K22 compound treatment 0.8624 0.715 21.0 0.4989 0.361 9.8 21.7775 0.9398 1095 SPBio_000220 NC(CO)C(=O)NNCc1ccc(O)c(O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K23 mock treatment 0.1433 -0.00442 -0.13 0.1421 0.00458 0.12 -0.0039 -0.0218 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 K24 mock treatment 0.1565 0.00878 0.26 0.1453 0.00778 0.21 0.3317 0.995 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L01 mock treatment 0.1307 -0.017 -0.5 0.169 0.0315 0.85 0.2502 0.2529 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L02 mock treatment 0.1358 -0.0119 -0.35 0.1526 0.0151 0.41 0.0416 0.0773 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L03 compound treatment 0.3161 0.168 4.95 0.1553 0.0178 0.48 3.839 0.7724 1090422 SPBio_000221 Cc1cc(O)cc(O)c1C(=O)Oc2cc(C)c(C(=O)O)c(O)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L04 compound treatment 1.8137 1.67 48.95 0.5979 0.46 12.49 43.4388 0.8599 3077174 SPBio_000222 CC(=O)Oc1ccc(cc1)c2cc(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L05 compound treatment 0.5214 0.374 10.98 0.2257 0.0882 2.39 9.4541 0.8414 2060043 SPBio_000223 COc1cc(OC)c(Cl)c2OC3(C(C)CC(=O)C=C3O)C(=O)c21 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L06 compound treatment 0.2604 0.113 3.31 0.2829 0.145 3.94 5.1289 0.9962 3077175 SPBio_000224 COc1ccc2C(=O)/C(=C\c3ccc(O)c(O)c3)/COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L07 compound treatment 0.1926 0.0449 1.32 0.1401 0.00258 0.07 0.9819 0.7436 812 SPBio_000225 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L08 compound treatment 0.333 0.185 5.44 0.1652 0.0277 0.75 4.38 0.7971 3054572 SPBio_000226 CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@@]5(CC[C@]43C)C(=O)O)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L09 compound treatment 0.1565 0.00878 0.26 0.1536 0.0161 0.44 0.4908 0.9686 1051460 SPBio_000227 COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L10 compound treatment 2.1904 2.04 60.01 2.1319 1.99 54.09 80.6826 0.9987 2060234 SPBio_000228 COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L11 compound treatment 0.1337 -0.014 -0.41 0.1498 0.0123 0.33 -0.0557 -0.1051 2060040 SPBio_000229 CCOC(=O)C1(O)Oc2cc(OC)cc(OC)c2C(=O)C1c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L12 compound treatment 1.2864 1.14 33.45 0.7358 0.598 16.23 35.129 0.9448 2069327 SPBio_000230 COC/1=CC(=O)C(=C\C1=C/C=C/c2ccccc2)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L13 compound treatment 0.1096 -0.0381 -1.12 0.1182 -0.0193 -0.52 -1.1624 -0.9401 2069243 SPBio_000231 O/C(=C\C(=O)c1ccccc1O)/c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L14 compound treatment 0.241 0.0933 2.74 0.2134 0.0759 2.06 3.3931 0.99 3173492 SPBio_000232 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L15 compound treatment 0.1348 -0.0129 -0.38 0.1227 -0.0148 -0.4 -0.5525 -0.9996 2060463 SPBio_000233 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L16 compound treatment 0.1348 -0.0129 -0.38 0.1424 0.00488 0.13 -0.1747 -0.4348 2081025 SPBio_000234 C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L17 compound treatment 0.159 0.0113 0.33 0.1347 -0.00282 -0.08 0.1803 0.5301 3172979 SPBio_000235 C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L18 compound treatment 0.2264 0.0787 2.31 0.1558 0.0183 0.5 1.9852 0.8397 3058525 SPBio_000236 COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L19 compound treatment 0.155 0.00728 0.21 0.1263 -0.0112 -0.3 -0.0639 -0.1717 923 SPBio_000237 NC(=O)NC1NC(=O)NC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L20 compound treatment 2.0696 1.92 56.46 2.1128 1.98 53.57 77.8067 0.9997 3077176 SPBio_000238 COc1ccc(c(O)c1O)c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L21 compound treatment 0.1308 -0.0169 -0.5 0.1327 -0.00482 -0.13 -0.4439 -0.8637 3198310 SPBio_000239 COc1ccc([C@H]2COc3c(OC)c(O)ccc3C2)c(OC)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L22 compound treatment 0.0987 -0.049 -1.44 0.0976 -0.0399 -1.08 -1.7839 -0.9901 3077177 SPBio_000240 CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L23 mock treatment 0.1595 0.0118 0.35 0.1371 -4.19E-4 -0.01 0.2367 0.6835 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 L24 mock treatment 0.1698 0.0221 0.65 0.1287 -0.00882 -0.24 0.2896 0.4189 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M01 mock treatment 0.1271 -0.0206 -0.61 0.1493 0.0118 0.32 -0.2024 -0.2955 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M02 mock treatment 0.1406 -0.00712 -0.21 0.1479 0.0104 0.28 0.0512 0.146 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M03 compound treatment 0.1321 -0.0156 -0.46 0.1402 0.00268 0.07 -0.273 -0.5877 3177464 SPBio_000241 NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(NC(=O)/C(=C\NC(=O)N)/NC1=O)C2CCNC(=N)N2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M04 compound treatment 0.1455 -0.00222 -0.07 0.1276 -0.00992 -0.27 -0.2363 -0.8537 984 SPBio_000242 C[C@H]1CC2C3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)C2[C@@]4(C)CCC(=O)C=C14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M05 compound treatment 0.2867 0.139 4.08 0.2012 0.0637 1.73 4.1085 0.9267 1149 SPBio_000243 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M06 compound treatment 0.7515 0.604 17.74 0.4084 0.271 7.35 17.738 0.9239 1011303 SPBio_000244 CN1CCc2cccc-3c2C1Cc4ccc(O)c(O)c43 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M07 compound treatment 0.1368 -0.0109 -0.32 0.1395 0.00198 0.05 -0.1888 -0.5806 3173471 SPBio_000245 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M08 compound treatment 0.2474 0.0997 2.93 0.2125 0.075 2.03 3.5088 0.9841 980 SPBio_000246 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M09 compound treatment 0.1336 -0.0141 -0.41 0.1166 -0.0209 -0.57 -0.6945 -0.9881 430 SPBio_000247 NC(=O)NO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M10 compound treatment 0.1814 0.0337 0.99 0.1381 5.81E-4 0.02 0.7109 0.7183 1481 SPBio_000248 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M11 compound treatment 0.1372 -0.0105 -0.31 0.137 -5.19E-4 -0.01 -0.2284 -0.7386 1295 SPBio_000249 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M12 compound treatment 0.1647 0.017 0.5 0.1523 0.0148 0.4 0.6363 0.9941 3045196 SPBio_000250 CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M13 compound treatment 0.2112 0.0635 1.87 0.2002 0.0627 1.7 2.5209 0.9989 892 SPBio_000251 C[n+]1c2cc(N)ccc2cc3ccc(N)cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M14 compound treatment 0.2159 0.0682 2.0 0.1671 0.0296 0.8 1.9837 0.9193 1309 SPBio_000252 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M15 compound treatment 0.1316 -0.0161 -0.47 0.1265 -0.011 -0.3 -0.5461 -0.9754 1437 SPBio_000253 CS(=O)(=O)OCCCCOS(=O)(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M16 compound treatment 0.1355 -0.0122 -0.36 0.1247 -0.0128 -0.35 -0.4996 -0.9999 1110 SPBio_000254 C[C@H]1CC2C3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CCC2[C@@]4(C)CCC(=O)C=C14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M17 compound treatment 0.1508 0.00308 0.09 0.1407 0.00318 0.09 0.125 0.9997 1198 SPBio_000255 Cn1cnc([N+](=O)[O-])c1Sc2[nH]cnc3ncnc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M18 compound treatment 2.0181 1.87 54.95 1.4405 1.3 35.34 63.8439 0.9772 1138 SPBio_000256 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M19 compound treatment 0.1449 -0.00282 -0.08 0.1284 -0.00912 -0.25 -0.2334 -0.895 3174477 SPBio_000257 CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6CC(=O)C(NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9OC(CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M20 compound treatment 0.173 0.0253 0.74 0.1443 0.00678 0.18 0.6553 0.8563 982 SPBio_000258 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M21 compound treatment 0.3058 0.158 4.64 0.2061 0.0686 1.86 4.5993 0.9193 707 SPBio_000259 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M22 compound treatment 0.2454 0.0977 2.87 0.2185 0.081 2.2 3.5823 0.9913 2114344 SPBio_000260 CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M23 mock treatment 0.1569 0.00918 0.27 0.1389 0.00138 0.04 0.2172 0.7976 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 M24 mock treatment 0.1704 0.0227 0.67 0.136 -0.00152 -0.04 0.4421 0.6621 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N01 mock treatment 0.134 -0.0137 -0.4 0.1495 0.012 0.32 -0.0552 -0.1066 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N02 mock treatment 0.127 -0.0207 -0.61 0.1292 -0.00832 -0.23 -0.5899 -0.9088 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N03 compound treatment 0.1238 -0.0239 -0.7 0.1431 0.00558 0.15 -0.3898 -0.5424 970 SPBio_000261 CC1(C)O[C@]2(C)CC[C@H]1CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N04 compound treatment 0.1324 -0.0153 -0.45 0.1384 8.81E-4 0.02 -0.3013 -0.6686 2060424 SPBio_000262 C[C@@]12CC[C@@H](O)C[C@H]2CCc3ccccc31 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N05 compound treatment 0.1401 -0.00762 -0.22 0.1329 -0.00462 -0.13 -0.2468 -0.9624 893 SPBio_000263 NCC(O)c1ccc(O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N06 compound treatment 1.6074 1.46 42.88 1.7045 1.57 42.5 60.3747 1.0 2060300 SPBio_000264 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4cc(ccc4OC)c5cc(=O)c6c(O)cc(O)cc6o5)c3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N07 compound treatment 0.1459 -0.00182 -0.05 0.1366 -9.19E-4 -0.02 -0.0554 -0.9398 2060025 SPBio_000265 CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@]32[C@]4(C)[C@@H](CC5C(C)(C)[C@@H](C[C@H](OC(=O)C)[C@]5(C)C14)OC(=O)C)OC(=O)C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N08 compound treatment 0.1621 0.0144 0.42 0.137 -5.19E-4 -0.01 0.2888 0.6832 1010471 SPBio_000266 O=c1ccc2ccccc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N09 compound treatment 0.157 0.00928 0.27 0.1384 8.81E-4 0.02 0.2097 0.7661 3173997 SPBio_000267 COC(=O)CC1C(C)(C)C(=O)C=CC1(C)C2CC[C@@]3(C)[C@@H](OC(=O)C4OC43C2=C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N10 compound treatment 0.2483 0.101 2.96 0.1915 0.054 1.46 3.1248 0.9475 2060107 SPBio_000268 COC1=C(OC)C(=O)C(=CC1=O)[C@H](C=C)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N11 compound treatment 0.1717 0.024 0.7 0.1329 -0.00462 -0.13 0.4096 0.5724 3054122 SPBio_000269 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H]3O[C@]32[C@@]4(C)C1[C@@]5(C)C=CC(=O)C(C)(C)C5=C(O)C4=O)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N12 compound treatment 0.1475 -2.17E-4 -0.01 0.1307 -0.00682 -0.18 -0.1353 -0.7311 2060113 SPBio_000270 Cc1cc(O)cc(O)c1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N13 compound treatment 0.1772 0.0295 0.87 0.1427 0.00518 0.14 0.7118 0.8112 2060028 SPBio_000271 COC(=O)C[C@H]1C2(C)CC3(OC4(C)O[C@@]56[C@H](OC(=O)C)[C@@]3(O)C2OC(=O)C(C)C)[C@]1(C)[C@@]6(O4)[C@H](OC(=O)C)C(OC(=O)C)[C@@]7(C)[C@@H](OC(=O)/C(=C(\O)/C(C)C)/C57)c8ccoc8 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N14 compound treatment 0.1465 -0.00122 -0.04 0.1409 0.00338 0.09 0.0395 0.4018 2060136 SPBio_000272 CC(=C)c1cc2cc(C(=O)C)c(O)cc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N15 compound treatment 0.3011 0.153 4.51 0.1804 0.0429 1.16 4.0088 0.8614 2060030 SPBio_000273 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C(CC[C@@]4(C)[C@@H](OC(=O)C=C34)c5ccoc5)[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N16 compound treatment 0.2375 0.0898 2.64 0.1646 0.0271 0.73 2.3845 0.8709 1049466 SPBio_000274 COc1cc(C)c2C(=O)Oc3c(C)c(O)c4C(=O)OC(O)c4c3Oc2c1C=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N17 compound treatment 0.2285 0.0808 2.37 0.1547 0.0172 0.47 2.0077 0.8301 2060031 SPBio_000275 C[C@]12CCC3[C@@]4(C)C=CC(=O)C(C)(C)C4=C(O)C(=O)[C@@]3(C)[C@]25O[C@@H]5C[C@H]1c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N18 compound treatment 0.1408 -0.00692 -0.2 0.1383 7.81E-4 0.02 -0.1287 -0.63 1086162 SPBio_000276 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N19 compound treatment 0.1476 -1.17E-4 0.0 0.1332 -0.00432 -0.12 -0.0853 -0.7276 2060035 SPBio_000277 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@@]2(C)C=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N20 compound treatment 0.175 0.0273 0.8 0.1285 -0.00902 -0.24 0.3938 0.4699 3077178 SPBio_000278 CC1CCC2(C)C(CCC=C2C)C1(C)CC/C(=C/Cn3c[n+](C)c4c(N)ncnc34)/C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N21 compound treatment 0.1557 0.00798 0.23 0.1381 5.81E-4 0.02 0.177 0.7529 2060230 SPBio_000279 CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(=O)C)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N22 compound treatment 1.3557 1.21 35.49 0.6121 0.475 12.87 34.1964 0.9058 2069254 SPBio_000280 CCCCCc1c(C(=O)O)c(O)cc2OC(=O)c3c(cc(OC)cc3Oc12)C(=O)CCCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N23 mock treatment 0.1439 -0.00382 -0.11 0.158 0.0205 0.56 0.3135 0.5532 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 N24 mock treatment 0.1504 0.00268 0.08 0.1345 -0.00302 -0.08 -0.0022 -0.0191 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O01 mock treatment 0.1301 -0.0176 -0.52 0.1381 5.81E-4 0.02 -0.3549 -0.6853 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O02 mock treatment 0.1564 0.00868 0.26 0.1318 -0.00572 -0.16 0.0707 0.2368 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O03 compound treatment 0.1667 0.019 0.56 0.1738 0.0363 0.98 1.0901 0.9638 3173595 SPBio_000281 C[C@H]1OC(OC/2CC3O[C@@](O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)C(C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O04 compound treatment 0.1488 0.00108 0.03 0.1512 0.0137 0.37 0.2849 0.7649 1002775 SPBio_000282 Cc1cccc(C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O05 compound treatment 0.3135 0.166 4.87 0.2368 0.0993 2.69 5.348 0.9609 1000036 SPBio_000283 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O06 compound treatment 0.1426 -0.00512 -0.15 0.1297 -0.00782 -0.21 -0.2563 -0.9858 3058740 SPBio_000284 CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3C4CCC(=O)[C@@]4(C)CCC32)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O07 compound treatment 0.158 0.0103 0.3 0.1454 0.00788 0.21 0.3647 0.9856 1383 SPBio_000285 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2OC3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O08 compound treatment 1.6267 1.48 43.45 0.9929 0.855 23.2 47.129 0.9568 943 SPBio_000286 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O09 compound treatment 0.297 0.149 4.39 0.1909 0.0534 1.45 4.125 0.8931 1260 SPBio_000287 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O10 compound treatment 1.0941 0.946 27.8 0.566 0.428 11.62 27.8777 0.9251 1282 SPBio_000288 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O11 compound treatment 0.1405 -0.00722 -0.21 0.1319 -0.00562 -0.15 -0.2577 -0.9869 1352 SPBio_000289 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O12 compound treatment 0.15 0.00228 0.07 0.1153 -0.0222 -0.6 -0.3787 -0.6246 1020 SPBio_000290 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O13 compound treatment 0.1449 -0.00282 -0.08 0.1255 -0.012 -0.33 -0.289 -0.8594 720 SPBio_000291 Fc1c[nH]c(=O)[nH]c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O14 compound treatment 0.1651 0.0174 0.51 0.113 -0.0245 -0.66 -0.1091 -0.1301 2069230 SPBio_000292 CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O15 compound treatment 0.1749 0.0272 0.8 0.1392 0.00168 0.05 0.5969 0.7463 1154 SPBio_000293 O=C1CC2OCC=C3CN4CC[C@]56C4C[C@@H]3[C@@H]2C6N1c7ccccc75 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O16 compound treatment 0.1752 0.0275 0.81 0.1211 -0.0164 -0.45 0.2561 0.2777 877 SPBio_000294 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O17 compound treatment 0.1796 0.0319 0.94 0.128 -0.00952 -0.26 0.4798 0.4938 3177389 SPBio_000295 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O18 compound treatment 0.204 0.0563 1.65 0.1499 0.0124 0.34 1.4067 0.8337 907 SPBio_000296 OC(=O)c1cc(O)c2cccc(O)c2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O19 compound treatment 0.1934 0.0457 1.34 0.1529 0.0154 0.42 1.244 0.8851 1288 SPBio_000297 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O20 compound treatment 0.1671 0.0194 0.57 0.1406 0.00308 0.08 0.4617 0.8023 1006 SPBio_000298 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O21 compound treatment 0.1539 0.00618 0.18 0.1352 -0.00232 -0.06 0.084 0.4368 3174227 SPBio_000299 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3[C@@H]1CC2[C@@H]5N(C)c6ccccc64 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O22 compound treatment 0.1695 0.0218 0.64 0.1541 0.0166 0.45 0.7705 0.9851 3077148 SPBio_000300 CCCCC(=O)Oc1ccccc1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O23 mock treatment 0.1558 0.00808 0.24 0.166 0.0285 0.77 0.7141 0.8837 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 O24 mock treatment 0.1619 0.0142 0.42 0.1952 0.0577 1.56 1.4008 0.8653 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P01 mock treatment 0.1376 -0.0101 -0.3 0.1583 0.0208 0.56 0.1883 0.2956 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P02 mock treatment 0.1308 -0.0169 -0.5 0.1415 0.00398 0.11 -0.2751 -0.5409 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P03 compound treatment 0.1463 -0.00142 -0.04 0.1512 0.0137 0.37 0.2329 0.6238 2060147 SPBio_000301 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P04 compound treatment 0.1347 -0.013 -0.38 0.1198 -0.0177 -0.48 -0.6102 -0.9936 2060138 SPBio_000302 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P05 compound treatment 0.1603 0.0126 0.37 0.156 0.0185 0.5 0.6158 0.9888 2060038 SPBio_000303 COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)C=C3C2=C)c4ccoc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P06 compound treatment 0.2379 0.0902 2.65 0.1862 0.0487 1.32 2.8071 0.9483 1098 SPBio_000304 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P07 compound treatment 0.1828 0.0351 1.03 0.1348 -0.00272 -0.07 0.6767 0.6548 2060055 SPBio_000305 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P08 compound treatment 0.1549 0.00718 0.21 0.1239 -0.0136 -0.37 -0.112 -0.2632 2060140 SPBio_000306 COc1cc2occc2c3oc(=O)ccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P09 compound treatment 0.1567 0.00898 0.26 0.1363 -0.00122 -0.03 0.1632 0.6137 1609 SPBio_000307 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P10 compound treatment 0.1485 7.83E-4 0.02 0.1606 0.0231 0.63 0.4589 0.7326 2060142 SPBio_000308 CC(=O)OC1C/C(=C/CC/C(=C/CC[C@](C)(O)C2CC1C(=C)C(=O)O2)/C)/C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P11 compound treatment 0.1542 0.00648 0.19 0.1503 0.0128 0.35 0.3798 0.9602 2060059 SPBio_000309 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](C[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P12 compound treatment 0.1485 7.83E-4 0.02 0.1247 -0.0128 -0.35 -0.2296 -0.6589 3059434 SPBio_000310 C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@H]2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P13 compound treatment 0.161 0.0133 0.39 0.1274 -0.0101 -0.27 0.0819 0.1716 2060060 SPBio_000311 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@@]2(C)C=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P14 compound treatment 0.1184 -0.0293 -0.86 0.1389 0.00138 0.04 -0.5826 -0.6757 2060170 SPBio_000312 CC(=O)OC1CCC2(O)CC1(C)CCC3C2CC3(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P15 compound treatment 0.2447 0.097 2.85 0.2267 0.0892 2.42 3.725 0.9967 2060062 SPBio_000313 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P16 compound treatment 0.1372 -0.0105 -0.31 0.1245 -0.013 -0.35 -0.4682 -0.9978 2060421 SPBio_000314 C[C@](O)(CCC1C(=C)C[C@H](O)C2C(C)(C)CCCC12C)C=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P17 compound treatment 0.5535 0.406 11.92 0.2942 0.157 4.25 11.4346 0.9035 2060063 SPBio_000315 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](C(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P18 compound treatment 0.1198 -0.0279 -0.82 0.1243 -0.0132 -0.36 -0.8335 -0.9311 3177379 SPBio_000316 CC(=O)O[C@H]1CC(=C)C(CC[C@](C)(O)C=C)C2(C)CCCC(C)(C)C12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P19 compound treatment 0.1609 0.0132 0.39 0.1211 -0.0164 -0.45 -0.041 -0.0695 2060066 SPBio_000317 COC(=O)CC1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P20 compound treatment 0.1331 -0.0146 -0.43 0.1389 0.00138 0.04 -0.2772 -0.643 2060175 SPBio_000318 C[C@](O)(CCC1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C)C=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P21 compound treatment 0.2994 0.152 4.46 0.183 0.0455 1.23 4.0233 0.8701 3173867 SPBio_000319 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P22 compound treatment 0.1503 0.00258 0.08 0.1765 0.039 1.06 0.8012 0.7559 2060166 SPBio_000320 CC1(C)CC2C1CCC(=C)/C(=N\O)/CCC2=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P23 mock treatment 0.1701 0.0224 0.66 0.1396 0.00208 0.06 0.5049 0.765 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2158 P24 mock treatment 0.1687 0.021 0.62 0.1559 0.0184 0.5 0.7884 0.9945 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A01 mock treatment 0.1789 -0.00615 -0.18 0.1106 -0.0301 -0.82 -0.704 -0.8434 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A02 mock treatment 0.1665 -0.0185 -0.54 0.1082 -0.0325 -0.88 -1.0077 -0.9734 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A03 compound treatment 0.2206 0.0356 1.04 0.2102 0.0695 1.89 2.0723 0.9611 1030891 SPBio_000321 Cc1cc(=O)oc2c(O)c(O)ccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A04 compound treatment 0.1932 0.00815 0.24 0.1156 -0.0251 -0.68 -0.3111 -0.4318 1109169 SPBio_000322 COc1ccc2c(=O)c(coc2c1)c3cc4OCOc4cc3OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A05 compound treatment 0.1808 -0.00425 -0.12 0.1063 -0.0344 -0.93 -0.747 -0.7947 1552436 SPBio_000323 COc1ccc(cc1)c2cc(=O)c3cc(OC)ccc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A06 compound treatment 0.1956 0.0106 0.31 0.1334 -0.00725 -0.2 0.0801 0.2183 2060405 SPBio_000324 CC1(C)[C@H](CC(=O)O)[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(O)C[C@@H](C1=O)C2=O)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A07 compound treatment 0.1579 -0.0271 -0.8 0.1438 0.00315 0.09 -0.5036 -0.6278 2060323 SPBio_000325 COc1ccccc1c2cc(=O)c3c(OC)cccc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A08 compound treatment 0.1723 -0.0127 -0.37 0.1263 -0.0144 -0.39 -0.5401 -0.9998 2060179 SPBio_000326 COc1cccc2c1CCC3CC(=O)CC[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A09 compound treatment 0.1613 -0.0237 -0.7 0.1125 -0.0282 -0.76 -1.0332 -0.999 1499608 SPBio_000327 COc1ccc2c(=O)cc(oc2c1)c3ccccc3OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A10 compound treatment 0.1721 -0.0129 -0.38 0.1313 -0.00935 -0.25 -0.4483 -0.9806 3077346 SPBio_000328 COC(=O)c1c(C)cc(OC)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A11 compound treatment 1.1849 1.0 29.38 0.5672 0.427 11.57 28.9514 0.917 777 SPBio_000329 Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A12 compound treatment 0.1826 -0.00245 -0.07 0.1319 -0.00875 -0.24 -0.2187 -0.8818 1009851 SPBio_000330 O=C1c2ccccc2C(=O)c3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A13 compound treatment 0.164 -0.021 -0.62 0.1603 0.0196 0.53 -0.0605 -0.0741 2060418 SPBio_000331 COc1ccccc1c2cc(=O)c3cccc(OC)c3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A14 compound treatment 0.2561 0.0711 2.09 0.1351 -0.00555 -0.15 1.3696 0.6544 2060380 SPBio_000332 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A15 compound treatment 0.17 -0.015 -0.44 0.132 -0.00865 -0.23 -0.4785 -0.9561 2060322 SPBio_000333 COc1ccc2c(=O)c(OC)c(oc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A16 compound treatment 0.1823 -0.00275 -0.08 0.145 0.00435 0.12 0.0263 0.184 2579 SPBio_000334 OCCSCCO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A17 compound treatment 0.1801 -0.00495 -0.15 0.1402 -4.52E-4 -0.01 -0.1115 -0.764 3173852 SPBio_000335 COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A18 compound treatment 0.233 0.048 1.41 0.1519 0.0112 0.31 1.2119 0.8407 3173468 SPBio_000336 COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A19 compound treatment 0.3367 0.152 4.46 0.329 0.188 5.11 6.7625 0.9977 3177315 SPBio_000337 CC1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A20 compound treatment 0.1851 5.16E-5 0.0 0.1559 0.0152 0.41 0.2935 0.7097 1445 SPBio_000338 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A21 compound treatment 0.2247 0.0397 1.16 0.1413 6.48E-4 0.02 0.8362 0.7177 976 SPBio_000339 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A22 compound treatment 0.1944 0.00935 0.27 0.1579 0.0172 0.47 0.5251 0.9678 1112405 SPBio_000340 COc1cc2OCOc2cc1c3cc4cc5ccoc5cc4oc3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A23 mock treatment 0.195 0.00995 0.29 0.14 -6.52E-4 -0.02 0.1942 0.6632 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 A24 mock treatment 0.1762 -0.00885 -0.26 0.1523 0.0116 0.32 0.0396 0.0967 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B01 mock treatment 0.1932 0.00815 0.24 0.1216 -0.0191 -0.52 -0.196 -0.3442 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B02 mock treatment 0.164 -0.021 -0.62 0.141 3.48E-4 0.01 -0.4306 -0.6962 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B03 compound treatment 0.2428 0.0578 1.7 0.1582 0.0175 0.48 1.5363 0.8718 1011006 SPBio_000341 O=C1C=CC(=O)c2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B04 compound treatment 0.1745 -0.0105 -0.31 0.1315 -0.00915 -0.25 -0.3946 -0.9939 3172845 SPBio_000342 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)CC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B05 compound treatment 0.1993 0.0143 0.42 0.1412 5.48E-4 0.01 0.3066 0.7318 1000322 SPBio_000343 CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B06 compound treatment 0.1571 -0.0279 -0.82 0.1443 0.00365 0.1 -0.5106 -0.6174 2060143 SPBio_000344 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B07 compound treatment 0.2378 0.0528 1.55 0.1866 0.0459 1.25 1.9771 0.9942 1001496 SPBio_000345 NC(=O)N1c2ccccc2CC(=O)c3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B08 compound treatment 0.2149 0.0299 0.88 0.1383 -0.00235 -0.06 0.5751 0.654 1046 SPBio_000346 CC1C2C(CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]23C)OC61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B09 compound treatment 0.176 -0.00905 -0.27 0.1326 -0.00805 -0.22 -0.3424 -0.9952 3198312 SPBio_000347 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@]51CCC(=O)O5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B10 compound treatment 0.2014 0.0164 0.48 0.1194 -0.0213 -0.58 -0.0679 -0.0904 2060339 SPBio_000348 COc1cc2N3C4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCOC5CC3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B11 compound treatment 0.1734 -0.0116 -0.34 0.1238 -0.0169 -0.46 -0.5652 -0.9898 2069295 SPBio_000349 CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B12 compound treatment 0.1433 -0.0417 -1.23 0.127 -0.0137 -0.37 -1.1291 -0.8813 3059432 SPBio_000350 CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B13 compound treatment 0.1588 -0.0262 -0.77 0.1485 0.00785 0.21 -0.3948 -0.4935 3480246 SPBio_000351 CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B14 compound treatment 0.2296 0.0446 1.31 0.1398 -8.52E-4 -0.02 0.9092 0.6945 2060325 SPBio_000352 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B15 compound treatment 0.1982 0.0132 0.39 0.1226 -0.0181 -0.49 -0.073 -0.117 1001366 SPBio_000353 COc1c(N2CCNC(C)C2)c(F)cc3c(=O)c(cn(C4CC4)c13)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B16 compound treatment 0.2333 0.0483 1.42 0.1629 0.0222 0.6 1.4291 0.9276 2060251 SPBio_000354 NCC(N)C(=O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B17 compound treatment 0.3334 0.148 4.36 0.1675 0.0268 0.73 3.5968 0.814 3198313 SPBio_000355 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B18 compound treatment 0.1795 -0.00555 -0.16 0.1303 -0.0104 -0.28 -0.3138 -0.9666 297849 SPBio_000356 COc1ccc2c(c1)[nH]c3c(C)nccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B19 compound treatment 0.1778 -0.00725 -0.21 0.1205 -0.0202 -0.55 -0.537 -0.9156 1001346 SPBio_000357 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B20 compound treatment 0.2191 0.0341 1.0 0.1505 0.00985 0.27 0.8963 0.8656 2060051 SPBio_000358 Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B21 compound treatment 0.1777 -0.00735 -0.22 0.1511 0.0104 0.28 0.0477 0.1339 1333 SPBio_000359 CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B22 compound treatment 0.1584 -0.0266 -0.78 0.1321 -0.00855 -0.23 -0.7176 -0.8788 956 SPBio_000360 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B23 mock treatment 0.1798 -0.00525 -0.15 0.1442 0.00355 0.1 -0.041 -0.2255 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 B24 mock treatment 0.2136 0.0286 0.84 0.1295 -0.0112 -0.3 0.3793 0.4254 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C01 mock treatment 0.2176 0.0326 0.96 0.1136 -0.0271 -0.73 0.1575 0.1306 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C02 mock treatment 0.1815 -0.00355 -0.1 0.1075 -0.0332 -0.9 -0.7095 -0.7838 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C03 compound treatment 0.1996 0.0146 0.43 0.1096 -0.0311 -0.84 -0.2932 -0.3104 2060213 SPBio_000361 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)[C@H]6O[C@H]6C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C04 compound treatment 0.455 0.27 7.93 0.4243 0.284 7.69 11.0477 0.9999 1530 SPBio_000362 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C05 compound treatment 0.2008 0.0158 0.46 0.1281 -0.0126 -0.34 0.0865 0.1506 3173352 SPBio_000363 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C06 compound treatment 0.2065 0.0215 0.63 0.1203 -0.0204 -0.55 0.0554 0.0661 2060407 SPBio_000364 COc1ccc(/C=C/C(=O)O)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C07 compound treatment 0.2131 0.0281 0.82 0.1232 -0.0175 -0.47 0.2481 0.261 2060232 SPBio_000365 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C08 compound treatment 0.2944 0.109 3.21 0.1844 0.0437 1.19 3.1107 0.9083 2060504 SPBio_000366 Cc1cc(O)c(C)c(O)c1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C09 compound treatment 0.2185 0.0335 0.98 0.1331 -0.00755 -0.2 0.5501 0.548 2060233 SPBio_000367 COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C10 compound treatment 0.238 0.053 1.56 0.12 -0.0207 -0.56 0.704 0.4258 2060400 SPBio_000368 CC(C)c1ccc2c(CCC3[C@](C)(CN)CCC[C@@]32C)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C11 compound treatment 0.2193 0.0343 1.01 0.1293 -0.0114 -0.31 0.4939 0.4693 2060235 SPBio_000369 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@]14C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C12 compound treatment 0.1514 -0.0336 -0.99 0.113 -0.0277 -0.75 -1.2293 -0.9907 2060317 SPBio_000370 COc1cc(OC)c2c(OC)c(c3ccc4OCOc4c3)c(=O)oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C13 compound treatment 0.2237 0.0387 1.14 0.1244 -0.0163 -0.44 0.4913 0.4033 2060237 SPBio_000371 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)C(=O)O)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C14 compound treatment 0.2005 0.0155 0.45 0.113 -0.0277 -0.75 -0.2093 -0.2387 891 SPBio_000372 CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C15 compound treatment 0.2136 0.0286 0.84 0.1463 0.00565 0.15 0.7015 0.8226 2060240 SPBio_000373 CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@@]32C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C16 compound treatment 0.1917 0.00665 0.2 0.1414 7.48E-4 0.02 0.1525 0.7764 2060458 SPBio_000374 CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C17 compound treatment 0.1899 0.00485 0.14 0.1415 8.48E-4 0.02 0.1171 0.8108 2060241 SPBio_000375 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C18 compound treatment 0.2332 0.0482 1.41 0.1739 0.0332 0.9 1.6379 0.9763 3172856 SPBio_000376 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4C(C32)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C19 compound treatment 0.5249 0.34 9.98 0.2842 0.144 3.89 9.8131 0.9157 2060026 SPBio_000377 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C20 compound treatment 0.1519 -0.0331 -0.97 0.1281 -0.0126 -0.34 -0.9293 -0.9008 1010689 SPBio_000378 COc1cc(CC=C)c(OC)c2OCOc21 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C21 compound treatment 0.1788 -0.00625 -0.18 0.1411 4.48E-4 0.01 -0.1212 -0.6588 2060086 SPBio_000379 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC32OC4(C)OC53[C@H](OC(=O)C(C)C)[C@@]6(O)[C@@H](OC(=O)C7(C)OC7C)[C@@]8(C)C[C@]6(O)[C@@](C)([C@H]8CC(=O)OC)C15O4)c9ccoc9 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C22 compound treatment 0.2471 0.0621 1.82 0.1816 0.0409 1.11 2.0744 0.9718 1000142 SPBio_000380 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C23 mock treatment 0.1808 -0.00425 -0.12 0.1376 -0.00305 -0.08 -0.1468 -0.9801 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 C24 mock treatment 0.212 0.027 0.79 0.1599 0.0192 0.52 0.929 0.9796 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D01 mock treatment 0.1959 0.0109 0.32 0.1395 -0.00115 -0.03 0.2034 0.6348 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D02 mock treatment 0.1718 -0.0132 -0.39 0.1222 -0.0185 -0.5 -0.6291 -0.9923 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D03 compound treatment 0.2166 0.0316 0.93 0.1341 -0.00655 -0.18 0.5298 0.5613 3078456 SPBio_000381 CC(=CCC[C@](C)(O)C1CCC(=CC1)C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D04 compound treatment 0.1793 -0.00575 -0.17 0.1248 -0.0159 -0.43 -0.4234 -0.9167 2060067 SPBio_000382 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D05 compound treatment 0.1983 0.0133 0.39 0.1268 -0.0139 -0.38 0.0097 0.0179 1002856 SPBio_000383 CCC(C(=O)N)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D06 compound treatment 0.1347 -0.0503 -1.48 0.0852 -0.0555 -1.5 -2.1094 -1.0 3174120 SPBio_000384 CCCCCCCCCCCC[C@@H]([C@@H](C)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D07 compound treatment 0.1886 0.00355 0.1 0.1097 -0.031 -0.84 -0.5198 -0.6145 3078457 SPBio_000385 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D08 compound treatment 1.6579 1.47 43.27 1.2435 1.1 29.91 51.7474 0.9837 1000219 SPBio_000386 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D09 compound treatment 0.1944 0.00935 0.27 0.1389 -0.00175 -0.05 0.1607 0.5763 2069284 SPBio_000387 COc1ccc2cc(ccc2c1)[C@H](C)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D10 compound treatment 0.1623 -0.0227 -0.67 0.1512 0.0105 0.29 -0.2703 -0.3718 3177312 SPBio_000388 CC(C)CCCC(C)C1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D11 compound treatment 0.2232 0.0382 1.12 0.1374 -0.00325 -0.09 0.7302 0.6495 1377 SPBio_000389 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D12 compound treatment 0.2652 0.0802 2.35 0.1194 -0.0213 -0.58 1.2576 0.5187 1064620 SPBio_000390 COC1=CC23CCCN3CCc4cc5OCOc5cc4C2C1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D13 compound treatment 0.3842 0.199 5.85 0.2033 0.0626 1.7 5.3387 0.8762 1079 SPBio_000391 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D14 compound treatment 0.2293 0.0443 1.3 0.1358 -0.00485 -0.13 0.8263 0.6323 1000141 SPBio_000392 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D15 compound treatment 0.2265 0.0415 1.22 0.1432 0.00255 0.07 0.91 0.746 2060414 SPBio_000393 OC(=O)c1nc2cc(Cl)c(Cl)cc2nc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D16 compound treatment 2.0082 1.82 53.56 1.7951 1.65 44.87 69.6029 0.9961 2060229 SPBio_000394 Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c3C[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc3c1)c5cc(O)c(O)c(O)c5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D17 compound treatment 1.3126 1.13 33.13 1.0878 0.947 25.69 41.5881 0.9921 1000393 SPBio_000395 CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D18 compound treatment 0.3929 0.208 6.11 0.2086 0.0679 1.84 5.6211 0.8812 2060137 SPBio_000396 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D19 compound treatment 0.1976 0.0126 0.37 0.143 0.00235 0.06 0.3058 0.8171 3055414 SPBio_000397 OC[C@@H]1CCCN2CCCC[C@H]12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D20 compound treatment 1.503 1.32 38.72 1.1685 1.03 27.88 47.0911 0.987 2060196 SPBio_000398 COc1cc2OCC3Oc4cc5OC(C)(C)C=Cc5c(O)c4C(=O)C3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D21 compound treatment 0.1578 -0.0272 -0.8 0.1293 -0.0114 -0.31 -0.7838 -0.9138 2060489 SPBio_000399 C/C=C(/C)\C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D22 compound treatment 0.1471 -0.0379 -1.11 0.126 -0.0147 -0.4 -1.0693 -0.9035 3078459 SPBio_000400 CCN(CCCc1ccccc1)CCCc2ccccc2.CC(CC(=O)O)(CC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D23 mock treatment 0.2557 0.0707 2.08 0.1501 0.00945 0.26 1.6489 0.7884 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 D24 mock treatment 0.2168 0.0318 0.93 0.1631 0.0224 0.61 1.0901 0.9786 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E01 mock treatment 0.1896 0.00455 0.13 0.1385 -0.00215 -0.06 0.0533 0.3653 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E02 mock treatment 0.1875 0.00245 0.07 0.1393 -0.00135 -0.04 0.025 0.3095 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E03 compound treatment 0.155 -0.03 -0.88 0.1326 -0.00805 -0.22 -0.7786 -0.8562 2060027 SPBio_000401 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E04 compound treatment 2.3264 2.14 62.91 2.2507 2.11 57.23 84.9506 0.9989 2060441 SPBio_000402 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E05 compound treatment 0.2195 0.0345 1.01 0.1693 0.0286 0.78 1.2651 0.9915 2060029 SPBio_000403 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E06 compound treatment 0.2297 0.0447 1.31 0.1286 -0.0121 -0.33 0.6965 0.5152 2060452 SPBio_000404 CC1(C)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O1)C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E07 compound treatment 0.2193 0.0343 1.01 0.1598 0.0191 0.52 1.0788 0.9526 3173368 SPBio_000405 O=C1CC[C@]2(/C=C/C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc4O[C@@H]2C1)c4c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E08 compound treatment 0.5266 0.342 10.03 0.2768 0.136 3.69 9.7065 0.9078 2060411 SPBio_000406 O[C@H]1Cc2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E09 compound treatment 1.9367 1.75 51.46 1.3302 1.19 32.26 59.202 0.9747 2060039 SPBio_000407 CC(=CCc1c(O)cc2oc(C)cc(=O)c2c1O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E10 compound treatment 0.9086 0.724 21.26 0.5217 0.381 10.33 22.3389 0.9451 2060392 SPBio_000408 CCOc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E11 compound treatment 0.1836 -0.00145 -0.04 0.1197 -0.021 -0.57 -0.4319 -0.7579 2060056 SPBio_000409 COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E12 compound treatment 0.2098 0.0248 0.73 0.1397 -9.52E-4 -0.03 0.496 0.6816 2069228 SPBio_000410 COc1ccc2oc3ccccc3c(=O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E13 compound treatment 0.2457 0.0607 1.78 0.1308 -0.00985 -0.27 1.0711 0.5944 2060061 SPBio_000411 Cc1cc(=O)c2c(O)c3CCC(C)(C)Oc3cc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E14 compound treatment 0.2421 0.0571 1.68 0.1302 -0.0105 -0.28 0.9848 0.5793 1050711 SPBio_000412 COc1cc(OC)cc(OC)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E15 compound treatment 0.2345 0.0495 1.45 0.1586 0.0179 0.49 1.3715 0.8951 3058621 SPBio_000413 C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CN6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E16 compound treatment 1.7283 1.54 45.34 1.5154 1.37 37.28 58.4242 0.9953 973 SPBio_000414 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E17 compound treatment 0.2187 0.0337 0.99 0.1468 0.00615 0.17 0.817 0.8149 2060161 SPBio_000415 CC(=C)[C@H]1COc2cc3oc(=O)ccc3cc2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E18 compound treatment 2.2677 2.08 61.19 2.3296 2.19 59.37 85.2442 0.9999 360 SPBio_000416 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E19 compound treatment 0.1493 -0.0357 -1.05 0.1353 -0.00535 -0.15 -0.8453 -0.7972 1352641 SPBio_000417 COc1c2ccoc2nc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E20 compound treatment 0.1634 -0.0216 -0.64 0.1396 -0.00105 -0.03 -0.4699 -0.7381 2060502 SPBio_000418 COc1cc(cc(OC)c1O)C(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E21 compound treatment 0.1602 -0.0248 -0.73 0.1354 -0.00525 -0.14 -0.6169 -0.8294 2060295 SPBio_000419 CC(C)C1COc2cc3oc(=O)ccc3cc2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E22 compound treatment 0.3837 0.199 5.84 0.3087 0.168 4.56 7.3496 0.9925 862 SPBio_000420 CCCCCCCCCCCCCCCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E23 mock treatment 0.195 0.00995 0.29 0.1569 0.0162 0.44 0.5183 0.9801 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 E24 mock treatment 0.2348 0.0498 1.46 0.1815 0.0408 1.11 1.8169 0.9907 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F01 mock treatment 0.1853 2.52E-4 0.01 0.1655 0.0248 0.67 0.4818 0.7148 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F02 mock treatment 0.2091 0.0241 0.71 0.1385 -0.00215 -0.06 0.4584 0.6465 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F03 compound treatment 0.2409 0.0559 1.64 0.1563 0.0156 0.42 1.4604 0.8616 1140 SPBio_000421 CC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F04 compound treatment 0.1842 -8.48E-4 -0.02 0.1309 -0.00975 -0.26 -0.2046 -0.7703 3198317 SPBio_000422 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F05 compound treatment 0.2368 0.0518 1.52 0.1466 0.00595 0.16 1.1892 0.7778 3173234 SPBio_000423 Cn1c(=O)[nH]c(=O)c2nc[nH]c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F06 compound treatment 0.7947 0.61 17.91 0.4792 0.339 9.18 19.1576 0.9518 653 SPBio_000424 Oc1cc2cccc(O)c(=O)c2c(O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F07 compound treatment 0.2334 0.0484 1.42 0.156 0.0153 0.42 1.2988 0.8774 1090658 SPBio_000425 COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F08 compound treatment 0.2379 0.0529 1.55 0.1678 0.0271 0.74 1.6186 0.9419 1013195 SPBio_000426 Nc1ncnc2[nH]cnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F09 compound treatment 0.2923 0.107 3.15 0.1703 0.0296 0.8 2.7967 0.86 1043296 SPBio_000427 Cc1nccc2c3ccc(O)cc3[nH]c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F10 compound treatment 0.1966 0.0116 0.34 0.1818 0.0411 1.12 1.0291 0.8823 3177456 SPBio_000428 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F11 compound treatment 0.178 -0.00705 -0.21 0.1062 -0.0345 -0.93 -0.8071 -0.8434 3480229 SPBio_000429 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F12 compound treatment 0.198 0.013 0.38 0.1426 0.00195 0.05 0.3064 0.7977 1113269 SPBio_000430 CN1Cc2c3OCOc3ccc2C4C(O)Cc5cc6OCOc6cc5C41 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F13 compound treatment 0.1977 0.0127 0.37 0.1477 0.00705 0.19 0.398 0.9522 1001491 SPBio_000431 CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(C)(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F14 compound treatment 0.5314 0.346 10.18 0.2446 0.104 2.82 9.1887 0.8702 1020463 SPBio_000432 Oc1cc2ccc(=O)oc2cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F15 compound treatment 0.2217 0.0367 1.08 0.1216 -0.0191 -0.52 0.3961 0.3316 1000878 SPBio_000433 OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F16 compound treatment 0.2688 0.0838 2.46 0.1533 0.0126 0.34 1.9825 0.798 3174244 SPBio_000434 N=c1[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F17 compound treatment 0.2271 0.0421 1.24 0.1612 0.0205 0.56 1.2677 0.9353 1001030 SPBio_000435 Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F18 compound treatment 0.27 0.085 2.5 0.1814 0.0407 1.11 2.5463 0.9328 1048361 SPBio_000436 c1ccc2c(c1)[nH]c3cnccc32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F19 compound treatment 1.1156 0.931 27.34 0.8173 0.677 18.35 32.308 0.9812 3198314 SPBio_000437 CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(OC)C3(CCCn4cnc(c4)c5cccnc5)C[C@@H](C)C(=O)[C@H](C)[C@H]6N(C3)C(=O)O[C@@]61C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F20 compound treatment 0.3403 0.155 4.56 0.2311 0.0904 2.45 4.9598 0.9577 2069231 SPBio_000438 CC(=CCc1cc(ccc1O)C(=O)C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F21 compound treatment 0.1718 -0.0132 -0.39 0.149 0.00835 0.23 -0.1151 -0.2557 1002855 SPBio_000439 CCC(C(=O)O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F22 compound treatment 0.1897 0.00465 0.14 0.1496 0.00895 0.24 0.2682 0.9631 819 SPBio_000440 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F23 mock treatment 0.2077 0.0227 0.67 0.1623 0.0216 0.59 0.8857 0.998 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 F24 mock treatment 0.2162 0.0312 0.92 0.1618 0.0211 0.57 1.0527 0.9747 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G01 mock treatment 0.1827 -0.00235 -0.07 0.1401 -5.52E-4 -0.01 -0.0594 -0.8409 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G02 mock treatment 0.2245 0.0395 1.16 0.1222 -0.0185 -0.5 0.4657 0.3689 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G03 compound treatment 0.486 0.301 8.84 0.1776 0.0369 1.0 6.9607 0.7822 2060058 SPBio_000441 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G04 compound treatment 1.344 1.16 34.05 1.14 0.999 27.1 43.2414 0.9936 1057125 SPBio_000442 CC(C)(C=C)c1c2OC(C)(C)C=Cc2c(O)c3c(=O)c4ccc(O)c(O)c4oc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G05 compound treatment 0.2694 0.0844 2.48 0.1506 0.00995 0.27 1.9431 0.7795 3173478 SPBio_000443 C[C@H]1C(=O)CCC2[C@]1(C)CCC3[C@@]2(C)CC[C@@]4(C)C5CC(C)(C)CC[C@]5(C)CC[C@]34C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G06 compound treatment 0.1771 -0.00795 -0.23 0.116 -0.0247 -0.67 -0.6379 -0.9007 3173115 SPBio_000444 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]61CCC(C)CN6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G07 compound treatment 0.3151 0.13 3.82 0.1439 0.00325 0.09 2.764 0.7232 3054135 SPBio_000445 CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@]5(C)CC[C@]43C)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G08 compound treatment 1.0946 0.91 26.72 0.8474 0.707 19.17 32.449 0.9867 2060429 SPBio_000446 COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)C(CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(C)C1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G09 compound treatment 0.2573 0.0723 2.12 0.1407 4.84E-5 0.0 1.5019 0.7075 2060065 SPBio_000447 COC[C@@]12CN(C=O)C3[C@@H]4[C@H](OC)C2[C@]3(C5CC6(O)C(OC(=O)c7ccccc7)C5C4(OC(=O)C)C(O)C6OC)[C@H](C[C@H]1O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G10 compound treatment 0.2092 0.0242 0.71 0.1344 -0.00625 -0.17 0.3818 0.5234 1082254 SPBio_000448 OC(=O)CCNC(=O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G11 compound treatment 1.4654 1.28 37.62 1.0307 0.89 24.14 43.6674 0.977 2060068 SPBio_000449 COC1C(O)C(O[C@H]2CC[C@]3(C=O)C4[C@@H](C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(=O)C)OC(C)C1OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G12 compound treatment 0.4109 0.226 6.64 0.2599 0.119 3.23 6.9788 0.9454 1001284 SPBio_000450 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCC6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCC7C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G13 compound treatment 0.1718 -0.0132 -0.39 0.1178 -0.0229 -0.62 -0.7135 -0.9749 3174249 SPBio_000451 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G14 compound treatment 2.4861 2.3 67.6 2.4268 2.29 62.0 91.6454 0.9991 2069274 SPBio_000452 CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G15 compound treatment 0.2196 0.0346 1.02 0.1344 -0.00625 -0.17 0.5979 0.581 2060088 SPBio_000453 COc1cc2ccc(=O)oc2c(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G16 compound treatment 0.2474 0.0624 1.83 0.1627 0.022 0.6 1.7182 0.8916 840 SPBio_000454 CCOc1ccc2ccccc2c1NC(=O)[C@H]3[C@H]4SC(C)(C)C(N4C3=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G17 compound treatment 0.2168 0.0318 0.93 0.1643 0.0236 0.64 1.1131 0.9833 2060292 SPBio_000455 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G18 compound treatment 0.2956 0.111 3.25 0.1239 -0.0168 -0.45 1.9754 0.6023 1041649 SPBio_000456 CC(C)c1ccc(C)c(C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G19 compound treatment 0.1908 0.00575 0.17 0.1756 0.0349 0.95 0.7897 0.8202 3472730 SPBio_000457 CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G20 compound treatment 0.1472 -0.0378 -1.11 0.1532 0.0125 0.34 -0.5456 -0.4692 1001523 SPBio_000458 Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G21 compound treatment 0.1773 -0.00775 -0.23 0.1795 0.0388 1.05 0.584 0.5418 3054130 SPBio_000459 CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](OC(=O)C)C(C)(C)C4CC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G22 compound treatment 0.2209 0.0359 1.05 0.1408 1.48E-4 0.0 0.7476 0.7098 2060420 SPBio_000460 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CCC2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4C13C)c5ccoc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G23 mock treatment 0.2184 0.0334 0.98 0.1675 0.0268 0.73 1.2077 0.9893 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 G24 mock treatment 0.1929 0.00785 0.23 0.185 0.0443 1.2 1.0136 0.8276 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H01 mock treatment 0.1896 0.00455 0.13 0.1663 0.0256 0.7 0.5864 0.8279 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H02 mock treatment 0.1761 -0.00895 -0.26 0.1273 -0.0134 -0.36 -0.4419 -0.9876 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H03 compound treatment 0.1574 -0.0276 -0.81 0.1192 -0.0215 -0.58 -0.9858 -0.9866 1235 SPBio_000461 CCOC(=O)CCCCCCCCCCCCC1CCC=C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H04 compound treatment 0.2012 0.0162 0.47 0.1305 -0.0102 -0.28 0.1409 0.2568 2565 SPBio_000462 COC1=CC(=O)OC1(O)C(=C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H05 compound treatment 0.1791 -0.00595 -0.17 0.1287 -0.012 -0.32 -0.3528 -0.958 1384 SPBio_000463 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H06 compound treatment 0.1911 0.00605 0.18 0.1208 -0.0199 -0.54 -0.255 -0.4497 2060149 SPBio_000464 Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H07 compound treatment 0.2162 0.0312 0.92 0.1407 4.84E-5 0.0 0.6481 0.7081 1044852 SPBio_000465 OC(=O)c1cc2cc(Cl)ccc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H08 compound treatment 0.1643 -0.0207 -0.61 0.1259 -0.0148 -0.4 -0.7139 -0.9791 715 SPBio_000466 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H09 compound treatment 0.1178 -0.0672 -1.98 0.1066 -0.0341 -0.92 -2.0501 -0.94 3078458 SPBio_000467 CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H10 compound treatment 0.335 0.15 4.41 0.1645 0.0238 0.65 3.5725 0.8023 886 SPBio_000468 O[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H11 compound treatment 0.2342 0.0492 1.44 0.1409 2.48E-4 0.01 1.0259 0.7104 710 SPBio_000469 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H12 compound treatment 0.3081 0.123 3.62 0.1595 0.0188 0.51 2.9178 0.7991 1737132 SPBio_000470 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H13 compound treatment 0.2104 0.0254 0.74 0.1501 0.00945 0.26 0.7079 0.8987 1001994 SPBio_000471 C[C@@H](N)[C@@H](O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H14 compound treatment 0.2212 0.0362 1.06 0.1314 -0.00925 -0.25 0.5736 0.5256 4895 SPBio_000472 C[n+]1cccc(c1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H15 compound treatment 0.2791 0.0941 2.76 0.1328 -0.00785 -0.21 1.8033 0.6507 1004889 SPBio_000473 CC(=O)Nc1cccc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H16 compound treatment 0.5411 0.356 10.46 0.3237 0.183 4.96 10.9072 0.942 2060141 SPBio_000474 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(OC)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H17 compound treatment 0.2121 0.0271 0.79 0.1483 0.00765 0.21 0.7087 0.8628 954 SPBio_000475 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H18 compound treatment 0.4334 0.248 7.3 0.1871 0.0464 1.26 6.0501 0.8171 1539748 SPBio_000476 COc1ccccc1c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H19 compound treatment 0.2319 0.0469 1.38 0.1345 -0.00615 -0.17 0.8553 0.6169 906 SPBio_000477 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H20 compound treatment 0.2283 0.0433 1.27 0.1741 0.0334 0.91 1.54 0.9864 1010377 SPBio_000478 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H21 compound treatment 0.1685 -0.0165 -0.49 0.1715 0.0308 0.84 0.2478 0.2561 2069291 SPBio_000479 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H22 compound treatment 0.1993 0.0143 0.42 0.1295 -0.0112 -0.3 0.0822 0.1592 3055310 SPBio_000480 COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H23 mock treatment 0.1977 0.0127 0.37 0.1354 -0.00525 -0.14 0.1621 0.4073 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 H24 mock treatment 0.1806 -0.00445 -0.13 0.1295 -0.0112 -0.3 -0.3063 -0.9296 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I01 mock treatment 0.1831 -0.00195 -0.06 0.1101 -0.0306 -0.83 -0.6264 -0.7542 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I02 mock treatment 0.1948 0.00975 0.29 0.1536 0.0129 0.35 0.4509 0.9949 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I03 compound treatment 1.7723 1.59 46.63 1.1539 1.01 27.48 52.4057 0.9682 3173612 SPBio_000481 CC(=O)OC1CC2(O)C3CCC4CC(CC[C@]4(C)C3CC[C@]2(C)C1C5=CC(=O)OC5)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I04 compound treatment 0.1836 -0.00145 -0.04 0.119 -0.0217 -0.59 -0.4453 -0.7564 2060151 SPBio_000482 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@H](O)[C@]43C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I05 compound treatment 0.2116 0.0266 0.78 0.1336 -0.00705 -0.19 0.4164 0.5184 2060096 SPBio_000483 CC(=O)O[C@@H]1CC(=O)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I06 compound treatment 0.225 0.04 1.17 0.1693 0.0286 0.78 1.3794 0.9799 2060396 SPBio_000484 OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I07 compound treatment 0.1289 -0.0561 -1.65 0.1264 -0.0143 -0.39 -1.4398 -0.8498 2060098 SPBio_000485 C[C@@]12CCC3C(CC[C@H]4C[C@@H](Cl)CC[C@@]43C)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I08 compound treatment 0.2422 0.0572 1.68 0.1885 0.0478 1.3 2.1049 0.9919 2060410 SPBio_000486 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I09 compound treatment 0.262 0.077 2.26 0.1538 0.0131 0.36 1.8508 0.8086 2060114 SPBio_000487 COc1c2OCOc2cc3cc[n+](C)cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I10 compound treatment 0.6542 0.469 13.78 0.2864 0.146 3.95 12.5414 0.8746 1503 SPBio_000488 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I11 compound treatment 0.248 0.063 1.85 0.1175 -0.0232 -0.63 0.8638 0.4423 2060122 SPBio_000489 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I12 compound treatment 0.3037 0.119 3.49 0.1344 -0.00625 -0.17 2.345 0.6719 3077356 SPBio_000490 COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I13 compound treatment 1.5664 1.38 40.58 0.9778 0.837 22.7 44.7511 0.9623 2060124 SPBio_000491 COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCc3c(C(C)C)c(O)ccc32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I14 compound treatment 1.0137 0.829 24.35 0.4382 0.298 8.07 22.921 0.8937 1837 SPBio_000492 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I15 compound treatment 0.2307 0.0457 1.34 0.1346 -0.00605 -0.16 0.8323 0.616 2060128 SPBio_000493 CO[C@@H]1C(OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(=O)/C(=C(\OC)/C(C)C)/C2[C@@]34OC5(C)O[C@]14[C@]6(C)[C@@H](CC(=O)OC)C7(C)CC6(O5)[C@](OC)(C7OC(=O)C)[C@H]3OC)c8ccoc8 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I16 compound treatment 0.2541 0.0691 2.03 0.1251 -0.0156 -0.42 1.1363 0.5484 750 SPBio_000494 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I17 compound treatment 0.4619 0.277 8.13 0.2152 0.0745 2.02 7.1811 0.8568 2060146 SPBio_000495 C[C@@]12CCC(=O)C=C2CCc3ccc(O)cc31 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I18 compound treatment 0.2134 0.0284 0.83 0.1361 -0.00455 -0.12 0.5017 0.5958 1358 SPBio_000496 CN(CCCl)CCCl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I19 compound treatment 0.1987 0.0137 0.4 0.1256 -0.0151 -0.41 -0.005 -0.0088 2060157 SPBio_000497 CC(=O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I20 compound treatment 0.1429 -0.0421 -1.24 0.1159 -0.0248 -0.67 -1.3503 -0.9586 1913604 SPBio_000498 OC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I21 compound treatment 0.1805 -0.00455 -0.13 0.1489 0.00825 0.22 0.0637 0.2444 2060159 SPBio_000499 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I22 compound treatment 1.3445 1.16 34.06 1.3989 1.26 34.12 48.2168 1.0 3055336 SPBio_000500 Oc1ccc2sc(=O)oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I23 mock treatment 0.1883 0.00325 0.1 0.1304 -0.0103 -0.28 -0.129 -0.439 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 I24 mock treatment 0.1548 -0.0302 -0.89 0.1251 -0.0156 -0.42 -0.9266 -0.942 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J01 mock treatment 0.1926 0.00755 0.22 0.1313 -0.00935 -0.25 -0.0225 -0.0666 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J02 mock treatment 0.1868 0.00175 0.05 0.1272 -0.0135 -0.36 -0.2216 -0.6014 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J03 compound treatment 0.1402 -0.0448 -1.32 0.1261 -0.0146 -0.39 -1.2108 -0.8803 3198315 SPBio_000501 COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J04 compound treatment 0.1943 0.00925 0.27 0.1274 -0.0133 -0.36 -0.0619 -0.1374 989 SPBio_000502 NC(=N)NCCCCNC(=N)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J05 compound treatment 0.2059 0.0209 0.61 0.1468 0.00615 0.17 0.5511 0.868 1439 SPBio_000503 CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J06 compound treatment 0.3834 0.198 5.83 0.27 0.129 3.51 6.6012 0.9705 2060167 SPBio_000504 COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J07 compound treatment 0.1966 0.0116 0.34 0.1502 0.00955 0.26 0.4231 0.9911 3060196 SPBio_000505 COc1c(CN2CC[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J08 compound treatment 0.183 -0.00205 -0.06 0.1656 0.0249 0.68 0.4359 0.6417 926 SPBio_000506 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J09 compound treatment 0.216 0.031 0.91 0.136 -0.00465 -0.13 0.5538 0.6032 1449108 SPBio_000507 Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J10 compound treatment 0.1936 0.00855 0.25 0.1379 -0.00275 -0.07 0.1249 0.4765 3055321 SPBio_000508 CC(CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J11 compound treatment 0.2194 0.0344 1.01 0.1299 -0.0108 -0.29 0.5074 0.483 913 SPBio_000509 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2ccc(=O)[nH]c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J12 compound treatment 0.2611 0.0761 2.23 0.1528 0.0121 0.33 1.8129 0.8027 1055132 SPBio_000510 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J13 compound treatment 0.2115 0.0265 0.78 0.1295 -0.0112 -0.3 0.3357 0.4025 3480078 SPBio_000511 CC(C)N(CCC(c1ccccc1)c2cc(C)ccc2O)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J14 compound treatment 0.1993 0.0143 0.42 0.1301 -0.0106 -0.29 0.0937 0.1848 2069273 SPBio_000512 N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J15 compound treatment 0.9638 0.779 22.88 0.4596 0.319 8.65 22.2947 0.9115 2060469 SPBio_000513 C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)C)C3(C)C[C@H](O)C2C4(C)C=CC(=O)C=C14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J16 compound treatment 0.3258 0.141 4.14 0.1897 0.049 1.33 3.8647 0.8897 3177314 SPBio_000514 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CCC=C4C(=O)c3c(O)c2C=C1)[C@@](C/C=C(\C)/C(=O)O)(OC5(C)C)C(=O)O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J17 compound treatment 0.1559 -0.0291 -0.86 0.1334 -0.00725 -0.2 -0.7446 -0.8474 2069250 SPBio_000515 OCC(O)CC(O)CCCCCCCCCCCC#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J18 compound treatment 0.1812 -0.00385 -0.11 0.1322 -0.00845 -0.23 -0.242 -0.947 1084508 SPBio_000516 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J19 compound treatment 0.2159 0.0309 0.91 0.1727 0.032 0.87 1.2555 0.9998 3198316 SPBio_000517 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J20 compound treatment 1.0371 0.852 25.03 1.7984 1.66 44.96 49.4921 0.9618 2069242 SPBio_000518 CC(=CCc1cc(cc(CC=C(C)C)c1O)C(=O)C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J21 compound treatment 0.1238 -0.0612 -1.8 0.16 0.0193 0.52 -0.9014 -0.4809 702 SPBio_000519 CCCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J22 compound treatment 0.5288 0.344 10.1 0.2692 0.129 3.49 9.6065 0.8991 3172733 SPBio_000520 Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J23 mock treatment 0.1913 0.00625 0.18 0.1382 -0.00245 -0.07 0.0829 0.4242 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 J24 mock treatment 0.1823 -0.00275 -0.08 0.1294 -0.0113 -0.31 -0.2729 -0.8645 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K01 mock treatment 0.1718 -0.0132 -0.39 0.1098 -0.0309 -0.84 -0.8669 -0.9394 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K02 mock treatment 0.2037 0.0187 0.55 0.1472 0.00655 0.18 0.5131 0.8907 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K03 compound treatment 0.1619 -0.0231 -0.68 0.1271 -0.0136 -0.37 -0.7408 -0.9583 2060184 SPBio_000521 CC1CCc2c(O)c3c(=O)cc(C)oc3cc2OC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K04 compound treatment 0.9608 0.776 22.79 0.5732 0.433 11.73 24.411 0.9523 3173993 SPBio_000522 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K05 compound treatment 0.1496 -0.0354 -1.04 0.119 -0.0217 -0.59 -1.1516 -0.9632 2060185 SPBio_000523 COc1ccc2[C@@H]3COc4cc(OC)ccc4[C@@H]3Oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K06 compound treatment 0.2149 0.0299 0.88 0.1615 0.0208 0.57 1.02 0.9775 2069260 SPBio_000524 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2[C@H]1C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K07 compound treatment 1.1111 0.926 27.21 0.8917 0.751 20.37 33.6413 0.9898 2060186 SPBio_000525 CC(=O)OC1CCC2(C3CCC4(C)C(CCC54OC2=O)C6=CC(=O)OC6)C(O)(CCC35)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K08 compound treatment 0.2189 0.0339 0.99 0.1368 -0.00385 -0.1 0.6294 0.6294 2060406 SPBio_000526 COc1ccccc1/C=C\C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K09 compound treatment 0.2264 0.0414 1.21 0.1219 -0.0188 -0.51 0.4995 0.3792 2060446 SPBio_000527 CC1(C)[C@@H](O)C=C[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K10 compound treatment 0.2512 0.0662 1.94 0.1302 -0.0105 -0.28 1.1738 0.5977 3174367 SPBio_000528 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K11 compound treatment 0.2158 0.0308 0.9 0.1268 -0.0139 -0.38 0.3732 0.3814 2060390 SPBio_000529 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)C(OC(=O)C=C43)c5ccoc5)C1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K12 compound treatment 0.2861 0.101 2.97 0.187 0.0463 1.26 2.9881 0.9268 2060082 SPBio_000530 COC(=O)c1cc(OC)c(=O)c2c(OC)c(OC)ccc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K13 compound treatment 0.1845 -5.48E-4 -0.02 0.1293 -0.0114 -0.31 -0.2291 -0.7431 1111461 SPBio_000531 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K14 compound treatment 0.2377 0.0527 1.55 0.1458 0.00515 0.14 1.1925 0.7678 1054271 SPBio_000532 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K15 compound treatment 0.1848 -2.48E-4 -0.01 0.1456 0.00495 0.13 0.0897 0.6677 3174000 SPBio_000533 C[C@H]1[C@H]2[C@H](CC3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K16 compound treatment 0.4739 0.289 8.49 0.3227 0.182 4.94 9.4919 0.9668 1527 SPBio_000534 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K17 compound treatment 0.1637 -0.0213 -0.63 0.1576 0.0169 0.46 -0.1185 -0.1524 3173615 SPBio_000535 CCC(CCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K18 compound treatment 0.2124 0.0274 0.8 0.1716 0.0309 0.84 1.1617 0.9998 1001 SPBio_000536 CN(C)CCOC(=O)COc1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K19 compound treatment 0.1912 0.00615 0.18 0.1744 0.0337 0.92 0.775 0.8307 2060206 SPBio_000537 CCC(CCC(C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K20 compound treatment 0.1854 3.52E-4 0.01 0.1352 -0.00545 -0.15 -0.0972 -0.6561 1065857 SPBio_000538 NC(CNC(=O)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K21 compound treatment 0.1381 -0.0469 -1.38 0.1396 -0.00105 -0.03 -0.9955 -0.7216 2069265 SPBio_000539 C[C@@]12CCC3C(CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K22 compound treatment 0.1939 0.00885 0.26 0.2135 0.0728 1.98 1.5809 0.7933 981 SPBio_000540 CCCCCCCCCCCCCCCC[n+]1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K23 mock treatment 0.1756 -0.00945 -0.28 0.1375 -0.00315 -0.09 -0.2567 -0.8839 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 K24 mock treatment 0.1753 -0.00975 -0.29 0.1415 8.48E-4 0.02 -0.1862 -0.6482 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L01 mock treatment 0.1745 -0.0105 -0.31 0.1341 -0.00655 -0.18 -0.3448 -0.9651 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L02 mock treatment 0.1854 3.52E-4 0.01 0.1225 -0.0182 -0.49 -0.3408 -0.6921 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L03 compound treatment 0.1757 -0.00935 -0.27 0.1291 -0.0116 -0.31 -0.4157 -0.9978 1009258 SPBio_000541 O=C1NC(=O)C(=O)C(=O)N1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L04 compound treatment 0.1741 -0.0109 -0.32 0.1268 -0.0139 -0.38 -0.4931 -0.997 2069264 SPBio_000542 C[C@@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C)C2CC[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L05 compound treatment 0.2068 0.0218 0.64 0.1425 0.00185 0.05 0.4873 0.7602 857 SPBio_000543 O=C(OCc1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L06 compound treatment 0.2055 0.0205 0.6 0.1442 0.00355 0.1 0.4929 0.81 1009367 SPBio_000544 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L07 compound treatment 1.3636 1.18 34.63 1.361 1.22 33.1 47.8868 0.9997 1021 SPBio_000545 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)C(CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L08 compound treatment 0.1816 -0.00345 -0.1 0.1348 -0.00585 -0.16 -0.1839 -0.9765 991 SPBio_000546 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L09 compound treatment 0.1681 -0.0169 -0.5 0.1355 -0.00515 -0.14 -0.4509 -0.8718 1147 SPBio_000547 COc1c2ccoc2cc3oc(=O)ccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L10 compound treatment 0.1538 -0.0312 -0.92 0.1357 -0.00495 -0.13 -0.7441 -0.802 1000126 SPBio_000548 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L11 compound treatment 0.1936 0.00855 0.25 0.1584 0.0177 0.48 0.518 0.954 2060361 SPBio_000549 C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@]43C)C2CC1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L12 compound treatment 1.7527 1.57 46.06 1.4608 1.32 35.8 57.8841 0.9922 2060057 SPBio_000550 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L13 compound treatment 0.2064 0.0214 0.63 0.1507 0.01 0.27 0.6363 0.9303 2060456 SPBio_000551 C[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L14 compound treatment 0.1616 -0.0234 -0.69 0.1646 0.0239 0.65 -0.0279 -0.0294 2060413 SPBio_000552 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L15 compound treatment 0.595 0.41 12.04 0.2673 0.127 3.43 10.9453 0.8739 2060378 SPBio_000553 Oc1nc2cc(Cl)c(Cl)cc2nc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L16 compound treatment 0.1555 -0.0295 -0.87 0.1358 -0.00485 -0.13 -0.7069 -0.8051 1011559 SPBio_000554 Cc1cc(=O)oc2cc(O)c(O)cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L17 compound treatment 0.1687 -0.0163 -0.48 0.139 -0.00165 -0.04 -0.3713 -0.7697 3055475 SPBio_000555 COc1ccc(/C=C/C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L18 compound treatment 0.1661 -0.0189 -0.56 0.1462 0.00555 0.15 -0.2872 -0.4981 2060366 SPBio_000556 CC1(C)C=CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L19 compound treatment 0.1815 -0.00355 -0.1 0.1639 0.0232 0.63 0.3721 0.5823 1187 SPBio_000557 C[C@@]12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C2CC[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L20 compound treatment 1.0978 0.913 26.82 0.7529 0.612 16.6 30.7032 0.9734 2060045 SPBio_000558 CC(=C)/C=C\1/C=CC(=O)C(=C1)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L21 compound treatment 0.1916 0.00655 0.19 0.1612 0.0205 0.56 0.5302 0.8992 1052338 SPBio_000559 COc1cc2C(C)NCCc2cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L22 compound treatment 0.163 -0.022 -0.65 0.1451 0.00445 0.12 -0.3727 -0.5657 3172727 SPBio_000560 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L23 mock treatment 0.1969 0.0119 0.35 0.1426 0.00195 0.05 0.2836 0.8052 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 L24 mock treatment 0.1804 -0.00465 -0.14 0.1207 -0.02 -0.54 -0.4792 -0.8586 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M01 mock treatment 0.1723 -0.0127 -0.37 0.1131 -0.0276 -0.75 -0.7932 -0.949 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M02 mock treatment 0.1685 -0.0165 -0.49 0.1271 -0.0136 -0.37 -0.6037 -0.9905 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M03 compound treatment 0.1752 -0.00985 -0.29 0.1293 -0.0114 -0.31 -0.4223 -0.9995 2060155 SPBio_000561 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@@H](O)[C@]43C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M04 compound treatment 0.185 -4.84E-5 0.0 0.1381 -0.00255 -0.07 -0.0499 -0.7215 2060215 SPBio_000562 CC1(C)C2C=C[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]2(C)C=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M05 compound treatment 0.3721 0.187 5.5 0.2767 0.136 3.69 6.4949 0.9812 1010376 SPBio_000563 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M06 compound treatment 0.1728 -0.0122 -0.36 0.1185 -0.0222 -0.6 -0.6793 -0.97 3173759 SPBio_000564 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(OC4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M07 compound treatment 0.1964 0.0114 0.33 0.1166 -0.0241 -0.65 -0.2254 -0.3077 1326 SPBio_000565 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M08 compound treatment 0.1743 -0.0107 -0.32 0.1148 -0.0259 -0.7 -0.7191 -0.9351 1015281 SPBio_000566 COc1cc(O)c(C(=O)C)c(OC)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M09 compound treatment 0.1637 -0.0213 -0.63 0.1246 -0.0161 -0.44 -0.7513 -0.9841 1570 SPBio_000567 CCCC(C)C1(CC=C)C(=O)NC(=NC1=O)S 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M10 compound treatment 1.1798 0.995 29.23 0.3534 0.213 5.77 24.7454 0.8307 1473 SPBio_000568 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M11 compound treatment 0.1828 -0.00225 -0.07 0.1582 0.0175 0.48 0.2898 0.6032 2060408 SPBio_000569 COC(=O)C[C@H]1C(C)(C)[C@H](C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M12 compound treatment 2.0795 1.89 55.66 2.0294 1.89 51.22 75.5774 0.9991 2069338 SPBio_000570 CC(=O)O[C@@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M13 compound treatment 0.1937 0.00865 0.25 0.131 -0.00965 -0.26 -0.0054 -0.0147 1050335 SPBio_000571 COc1cc(OC)c(C=O)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M14 compound treatment 1.6905 1.51 44.23 1.4794 1.34 36.31 56.9486 0.9952 1950 SPBio_000572 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M15 compound treatment 0.3566 0.172 5.04 0.3375 0.197 5.34 7.3389 0.9996 3198311 SPBio_000573 Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(COC(=O)/C=C/C(=O)O)c3OC(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M16 compound treatment 0.2134 0.0284 0.83 0.1459 0.00525 0.14 0.6896 0.8161 832189 SPBio_000574 CC(=O)CC(=O)CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M17 compound treatment 0.2783 0.0933 2.74 0.2026 0.0619 1.68 3.1253 0.9724 1597 SPBio_000575 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M18 compound treatment 1.4093 1.22 35.97 1.0936 0.953 25.84 43.7082 0.9869 780 SPBio_000576 CC(C)NNC(=O)c1ccncc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M19 compound treatment 0.228 0.043 1.26 0.1894 0.0487 1.32 1.8272 0.9997 2060116 SPBio_000577 CCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M20 compound treatment 0.1508 -0.0342 -1.01 0.1564 0.0157 0.43 -0.4095 -0.3746 3173091 SPBio_000578 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M21 compound treatment 0.1746 -0.0104 -0.31 0.1435 0.00285 0.08 -0.1624 -0.5132 1071570 SPBio_000579 CCOC(=O)c1c(C)cc(O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M22 compound treatment 0.1565 -0.0285 -0.84 0.1427 0.00205 0.06 -0.5538 -0.6588 3172862 SPBio_000580 O=c1cccc2C3CNC[C@@H](C3)Cn21 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M23 mock treatment 0.1667 -0.0183 -0.54 0.1433 0.00265 0.07 -0.3304 -0.6075 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 M24 mock treatment 0.1881 0.00305 0.09 0.1519 0.0112 0.31 0.2791 0.8778 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N01 mock treatment 0.2022 0.0172 0.5 0.1316 -0.00905 -0.25 0.1827 0.326 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N02 mock treatment 0.1771 -0.00795 -0.23 0.1335 -0.00715 -0.19 -0.3023 -0.9957 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N03 compound treatment 0.2398 0.0548 1.61 0.1602 0.0195 0.53 1.5123 0.8929 3471725 SPBio_000581 CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N04 compound treatment 2.2322 2.05 60.14 2.159 2.02 54.74 81.235 0.9989 3173106 SPBio_000582 COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c(C)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N05 compound treatment 0.1853 2.52E-4 0.01 0.1549 0.0142 0.39 0.2785 0.7205 3474304 SPBio_000583 COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N06 compound treatment 0.1737 -0.0113 -0.33 0.1256 -0.0151 -0.41 -0.5244 -0.995 2069253 SPBio_000584 CC(C)/C(=C/1\C2[C@@]34OC5(C)O[C@@]4([C@H](O)C(O)[C@@]2(C)[C@@H](OC1=O)c6ccoc6)[C@]7(C)[C@@H](CC(=O)O)C8(C)CC7(O5)[C@](O)(C8O)[C@H]3O)/O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N07 compound treatment 1.429 1.24 36.55 1.8669 1.73 46.82 58.9473 0.9925 1001621 SPBio_000585 Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N08 compound treatment 0.2477 0.0627 1.84 0.1596 0.0189 0.51 1.6649 0.8712 1101 SPBio_000586 CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N09 compound treatment 0.166 -0.019 -0.56 0.1257 -0.015 -0.41 -0.6825 -0.9875 789 SPBio_000587 C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N10 compound treatment 0.1879 0.00285 0.08 0.1846 0.0439 1.19 0.9021 0.7549 3173360 SPBio_000588 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N11 compound treatment 1.7714 1.59 46.61 1.6188 1.48 40.09 61.3026 0.9972 2060466 SPBio_000589 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N12 compound treatment 0.1229 -0.0621 -1.83 0.1115 -0.0292 -0.79 -1.8501 -0.9299 2060311 SPBio_000590 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3C=C[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N13 compound treatment 0.3459 0.161 4.73 0.2239 0.0832 2.26 4.9381 0.9429 3172984 SPBio_000591 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N14 compound treatment 0.1719 -0.0131 -0.39 0.135 -0.00565 -0.15 -0.3815 -0.918 2060399 SPBio_000592 CC(C)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N15 compound treatment 0.1915 0.00645 0.19 0.1328 -0.00785 -0.21 -0.0165 -0.058 911 SPBio_000593 CCCCCC(C)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N16 compound treatment 2.0561 1.87 54.97 1.8699 1.73 46.9 72.0325 0.9969 2060079 SPBio_000594 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N17 compound treatment 0.1725 -0.0125 -0.37 0.1344 -0.00625 -0.17 -0.3806 -0.9379 1001451 SPBio_000595 Cc1cc(C)cc(OCC2CNC(=O)O2)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N18 compound treatment 0.1781 -0.00695 -0.2 0.128 -0.0127 -0.34 -0.387 -0.9692 1600 SPBio_000596 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N19 compound treatment 0.1862 0.00115 0.03 0.1484 0.00775 0.21 0.1725 0.8105 1470 SPBio_000597 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N20 compound treatment 0.1475 -0.0375 -1.1 0.1193 -0.0214 -0.58 -1.1895 -0.9547 2060071 SPBio_000598 CCOC(=O)c1c(C)cc(O)c(C=O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N21 compound treatment 0.1647 -0.0203 -0.6 0.1287 -0.012 -0.32 -0.6519 -0.9587 399 SPBio_000599 Nc1nc2ccc(OC(F)(F)F)cc2s1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N22 compound treatment 0.1682 -0.0168 -0.49 0.1284 -0.0123 -0.33 -0.585 -0.9812 3172726 SPBio_000600 C[C@]12C3CCC(O3)[C@]2(C)C(=O)OC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N23 mock treatment 0.1669 -0.0181 -0.53 0.1377 -0.00295 -0.08 -0.4336 -0.8043 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 N24 mock treatment 0.1735 -0.0115 -0.34 0.1484 0.00775 0.21 -0.0913 -0.2288 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O01 mock treatment 0.1723 -0.0127 -0.37 0.1832 0.0425 1.15 0.5511 0.4543 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O02 mock treatment 0.163 -0.022 -0.65 0.1252 -0.0155 -0.42 -0.7544 -0.9778 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O03 compound treatment 0.4799 0.295 8.66 0.298 0.157 4.27 9.1429 0.9468 2060228 SPBio_000601 COC(=O)CC1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]53O[C@]2(O)[C@@H]([C@H]5OC(=O)C)C(OC(=O)C)C1(C)C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O04 compound treatment 0.1445 -0.0405 -1.19 0.1468 0.00615 0.17 -0.7245 -0.6023 1129781 SPBio_000602 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(OC)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O05 compound treatment 1.0644 0.879 25.83 0.9579 0.817 22.16 33.9407 0.9971 2060178 SPBio_000603 CC12C[C@@H](O)C3C(CCC4CC(O)CCC43C)C2(O)CCC1C5=CC(=O)OC5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O06 compound treatment 0.1856 5.52E-4 0.02 0.1264 -0.0143 -0.39 -0.2618 -0.6769 2060451 SPBio_000604 CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O07 compound treatment 0.6297 0.445 13.06 0.3031 0.162 4.41 12.3527 0.896 2060209 SPBio_000605 COc1cc2OCC3Oc4c(C(=O)O)c(O)ccc4C(=O)C3(O)c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O08 compound treatment 0.1775 -0.00755 -0.22 0.1278 -0.0129 -0.35 -0.4033 -0.9762 3174226 SPBio_000606 CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(cc1)S(=O)(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O09 compound treatment 0.8429 0.658 19.33 0.6005 0.46 12.47 22.4852 0.9775 2060130 SPBio_000607 COc1ccc(cc1)[C@@H](C)C(=O)c2ccc(O)cc2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O10 compound treatment 0.1642 -0.0208 -0.61 0.1259 -0.0148 -0.4 -0.716 -0.9787 3263 SPBio_000608 CNC(C)(C)Cc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O11 compound treatment 0.3366 0.152 4.45 0.2347 0.094 2.55 4.952 0.965 2060064 SPBio_000609 CCC(C)C(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O12 compound treatment 0.1399 -0.0451 -1.33 0.1606 0.0199 0.54 -0.5554 -0.3877 1231 SPBio_000610 CC(C)C[C@H](NC(=O)C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O13 compound treatment 1.4 1.21 35.69 1.0496 0.909 24.65 42.6712 0.9837 2060078 SPBio_000611 COc1cc2OC[C@H]3Oc4c(CC=C(C)C)c(O)ccc4C(=O)[C@H]3c2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O14 compound treatment 0.1797 -0.00535 -0.16 0.129 -0.0117 -0.32 -0.3346 -0.948 2060471 SPBio_000612 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O15 compound treatment 0.2327 0.0477 1.4 0.2006 0.0599 1.63 2.1396 0.9972 1009294 SPBio_000613 Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O16 compound treatment 0.655 0.47 13.81 0.3947 0.254 6.89 14.635 0.9484 3055313 SPBio_000614 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O17 compound treatment 0.1867 0.00165 0.05 0.1211 -0.0196 -0.53 -0.3406 -0.6397 1112402 SPBio_000615 COc1ccc2ccc(=O)oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O18 compound treatment 0.1597 -0.0253 -0.74 0.1259 -0.0148 -0.4 -0.8095 -0.9575 2559 SPBio_000616 CC(=O)O[Cd]OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O19 compound treatment 0.7169 0.532 15.63 0.438 0.297 8.06 16.7513 0.9527 1016781 SPBio_000617 OC(=O)c1cc(O)c(O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O20 compound treatment 1.7093 1.52 44.78 2.0724 1.93 52.39 68.7113 0.9969 1120 SPBio_000618 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O21 compound treatment 0.5515 0.366 10.77 0.4413 0.301 8.15 13.3785 0.9906 2060044 SPBio_000619 CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)c2coc3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O22 compound treatment 0.1697 -0.0153 -0.45 0.1433 0.00265 0.07 -0.2681 -0.5871 2060156 SPBio_000620 CCC(C)C(O)C(=O)O[C@H]1[C@H](OC=O)C(C(=C)C2(O)C(=O)C[C@@H](c3ccoc3)[C@]12C)[C@]4(C)C(CC(=O)OC)[C@@](C)(COC(=O)C)OC(=O)C[C@@H]4OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O23 mock treatment 0.1737 -0.0113 -0.33 0.167 0.0263 0.71 0.2695 0.3418 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 O24 mock treatment 0.1651 -0.0199 -0.59 0.1676 0.0269 0.73 0.1024 0.1093 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P01 mock treatment 0.1815 -0.00355 -0.1 0.1454 0.00475 0.13 0.0173 0.1047 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P02 mock treatment 0.1471 -0.0379 -1.11 0.1687 0.028 0.76 -0.2505 -0.1856 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P03 compound treatment 0.1358 -0.0492 -1.45 0.1488 0.00815 0.22 -0.8668 -0.5922 1001332 SPBio_000621 CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P04 compound treatment 0.1506 -0.0344 -1.01 0.119 -0.0217 -0.59 -1.1309 -0.9665 2060433 SPBio_000622 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P05 compound treatment 0.2829 0.0979 2.87 0.1846 0.0439 1.19 2.8756 0.924 1228 SPBio_000623 CC[Hg]Sc1ccccc1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P06 compound treatment 0.1526 -0.0324 -0.95 0.1473 0.00665 0.18 -0.5466 -0.5634 336 SPBio_000624 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P07 compound treatment 0.3491 0.164 4.82 0.327 0.186 5.05 6.9818 0.9997 1210108 SPBio_000625 Oc1ccc2cccc(O)c(=O)c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P08 compound treatment 1.6487 1.46 43.0 1.4163 1.28 34.6 54.8701 0.9942 1043 SPBio_000626 O[Hg]c1c(O)c(Br)cc2c(c3ccccc3C(=O)O)c4cc(Br)c(=O)cc4oc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P09 compound treatment 0.1826 -0.00245 -0.07 0.1367 -0.00395 -0.11 -0.1266 -0.9812 932 SPBio_000627 NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P10 compound treatment 0.1764 -0.00865 -0.25 0.1297 -0.011 -0.3 -0.3897 -0.997 2060324 SPBio_000628 CC12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P11 compound treatment 0.1618 -0.0232 -0.68 0.1459 0.00525 0.14 -0.3823 -0.548 1032444 SPBio_000629 CC(=O)Oc1c(C)cccc1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P12 compound treatment 0.2633 0.0783 2.3 0.2067 0.066 1.79 2.8923 0.9924 2060355 SPBio_000630 CC1=C(C=C)/C(=C/c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P13 compound treatment 0.2923 0.107 3.15 0.3341 0.193 5.25 5.9379 0.9702 1578 SPBio_000631 CC1=NCCc2c1[nH]c3cc(O)ccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P14 compound treatment 0.1676 -0.0174 -0.51 0.1578 0.0171 0.47 -0.0336 -0.0486 3174615 SPBio_000632 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P15 compound treatment 0.1899 0.00485 0.14 0.1466 0.00595 0.16 0.2149 0.9981 3173998 SPBio_000633 CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@]2(C)O)C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P16 compound treatment 0.2023 0.0173 0.51 0.1353 -0.00535 -0.15 0.2558 0.4851 3173217 SPBio_000634 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@@H]6OC)C(C[C@H]2O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P17 compound treatment 0.1648 -0.0202 -0.59 0.1372 -0.00345 -0.09 -0.4868 -0.8084 2069287 SPBio_000635 CCCCCC1C(CC(=O)OC)CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P18 compound treatment 0.8052 0.62 18.22 0.4738 0.333 9.04 19.2722 0.9476 425 SPBio_000636 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P19 compound treatment 0.1829 -0.00215 -0.06 0.1333 -0.00735 -0.2 -0.1856 -0.8875 1229 SPBio_000637 CC(=O)N[C@H]1[C@@H](O)C[C@](O)(O[C@@H]1C(O)[C@H](O)CO)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P20 compound treatment 0.1792 -0.00585 -0.17 0.1454 0.00475 0.13 -0.0304 -0.1417 2060371 SPBio_000638 COC(=O)C[C@H]1C(C)(C)C2(O)OC34CC2C(=O)[C@]1(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C35)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P21 compound treatment 0.1486 -0.0364 -1.07 0.1169 -0.0238 -0.64 -1.2127 -0.9704 2070 SPBio_000639 COc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P22 compound treatment 0.1433 -0.0417 -1.23 0.1342 -0.00645 -0.17 -0.991 -0.7999 1000253 SPBio_000640 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P23 mock treatment 0.1588 -0.0262 -0.77 0.1364 -0.00425 -0.12 -0.6268 -0.8039 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2159 P24 mock treatment 0.1621 -0.0229 -0.67 0.1619 0.0212 0.58 -0.0693 -0.0781 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A01 mock treatment 0.1363 -0.0214 -0.63 0.1903 -0.00328 -0.09 -0.5083 -0.7989 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A02 mock treatment 0.1455 -0.0122 -0.36 0.1896 -0.00398 -0.11 -0.3306 -0.8804 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A03 compound treatment 0.1375 -0.0202 -0.59 0.1547 -0.0389 -1.05 -1.1661 -0.9633 2060176 SPBio_000641 CC(=O)/C=C\[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A04 compound treatment 0.141 -0.0167 -0.49 0.1647 -0.0289 -0.78 -0.9016 -0.9749 3057756 SPBio_000642 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A05 compound treatment 0.1561 -0.00164 -0.05 0.1566 -0.037 -1.0 -0.7432 -0.7403 1016582 SPBio_000643 COc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A06 compound treatment 0.1612 0.00346 0.1 0.1926 -9.76E-4 -0.03 0.0531 0.5059 1151 SPBio_000644 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A07 compound treatment 0.1653 0.00756 0.22 0.2305 0.0369 1.0 0.8651 0.8434 3054108 SPBio_000645 Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A08 compound treatment 0.145 -0.0127 -0.37 0.1448 -0.0488 -1.32 -1.2001 -0.8729 1023016 SPBio_000646 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A09 compound treatment 0.219 0.0613 1.8 0.317 0.123 3.35 3.6395 0.9576 2060374 SPBio_000647 CCC(C)C(OC(=O)C)C(=O)O[C@H]1[C@H](O)C2[C@@]3(C)C=CC(=O)C(C)(C)C3C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@]45O[C@@H]5C[C@@H](c6ccoc6)[C@]14C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A10 compound treatment 0.2132 0.0555 1.63 0.2428 0.0492 1.33 2.0961 0.9951 2549 SPBio_000648 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A11 compound treatment 1.388 1.23 36.14 1.8042 1.61 43.68 56.4454 0.9956 2069225 SPBio_000649 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c5c(=O)c(O)cc(cc45)[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A12 compound treatment 0.1732 0.0155 0.45 0.1737 -0.0199 -0.54 -0.06 -0.0852 3059440 SPBio_000650 OC(=O)C1CC(CN2CCCCC12)[C@@H]3CCCCN3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A13 compound treatment 0.1644 0.00666 0.2 0.1569 -0.0367 -0.99 -0.565 -0.5574 2546 SPBio_000651 COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A14 compound treatment 0.1655 0.00776 0.23 0.1589 -0.0347 -0.94 -0.5038 -0.5207 2060439 SPBio_000652 COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A15 compound treatment 0.2925 0.135 3.96 0.2907 0.0971 2.63 4.6621 0.9804 3078460 SPBio_000653 CO/N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)/C=C\c3scnc3C)/c4csc(N)n4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A16 compound treatment 0.1989 0.0412 1.21 0.1611 -0.0325 -0.88 0.2322 0.1552 1307902 SPBio_000654 CN1CCCCC1c2ccc(nc2)c3cccnc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A17 compound treatment 0.1904 0.0327 0.96 0.2059 0.0123 0.33 0.9148 0.9004 2575 SPBio_000655 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A18 compound treatment 0.1858 0.0281 0.82 0.1656 -0.028 -0.76 0.0464 0.0414 3078270 SPBio_000656 CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A19 compound treatment 0.1587 9.58E-4 0.03 0.1659 -0.0277 -0.75 -0.5109 -0.6801 3480341 SPBio_000657 CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A20 compound treatment 0.1919 0.0342 1.0 0.2181 0.0245 0.67 1.1799 0.98 1204574 SPBio_000658 COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A21 compound treatment 0.1277 -0.03 -0.88 0.1163 -0.0773 -2.1 -2.1061 -0.9261 1351 SPBio_000659 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A22 compound treatment 2.1783 2.02 59.36 2.3617 2.17 58.8 83.5549 1.0 1008178 SPBio_000660 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A23 mock treatment 0.1908 0.0331 0.97 0.1905 -0.00308 -0.08 0.6278 0.644 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 A24 mock treatment 0.1633 0.00556 0.16 0.2021 0.00852 0.23 0.2789 0.9855 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B01 mock treatment 0.1792 0.0215 0.63 0.1956 0.00202 0.05 0.4846 0.7658 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B02 mock treatment 0.1649 0.00716 0.21 0.174 -0.0196 -0.53 -0.2267 -0.397 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B03 compound treatment 0.3936 0.236 6.93 0.4366 0.243 6.59 9.5604 0.9997 2069255 SPBio_000661 Oc1cc(cc(O)c1O)c2coc3cc(O)c(O)c(O)c3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B04 compound treatment 0.1588 0.00106 0.03 0.1681 -0.0255 -0.69 -0.4666 -0.6746 2060101 SPBio_000662 COc1ccc(cc1OC)[C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B05 compound treatment 0.1711 0.0134 0.39 0.1723 -0.0213 -0.58 -0.1305 -0.187 901 SPBio_000663 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B06 compound treatment 0.1369 -0.0208 -0.61 0.1282 -0.0654 -1.77 -1.6867 -0.8992 910 SPBio_000664 CN1CC(CNC(=O)OCc2ccccc2)C[C@@H]3C1Cc4cn(C)c5cccc3c45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B07 compound treatment 0.1712 0.0135 0.4 0.1524 -0.0412 -1.12 -0.5101 -0.4306 1315 SPBio_000665 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B08 compound treatment 0.1866 0.0289 0.85 0.2372 0.0436 1.18 1.4361 0.9866 683 SPBio_000666 Cc1ncc([N+](=O)[O-])n1CCO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B09 compound treatment 0.1179 -0.0398 -1.17 0.1047 -0.0889 -2.41 -2.5321 -0.945 2069270 SPBio_000667 CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B10 compound treatment 0.1805 0.0228 0.67 0.2191 0.0255 0.69 0.9623 0.9998 3059437 SPBio_000668 OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B11 compound treatment 0.1669 0.00916 0.27 0.169 -0.0246 -0.67 -0.2811 -0.391 1044412 SPBio_000669 Oc1cc2ccccc2oc1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B12 compound treatment 0.1915 0.0338 0.99 0.2086 0.015 0.41 0.9894 0.9228 1090 SPBio_000670 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B13 compound treatment 0.1731 0.0154 0.45 0.173 -0.0206 -0.56 -0.0755 -0.1053 3198326 SPBio_000671 O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B14 compound treatment 0.173 0.0153 0.45 0.1749 -0.0187 -0.51 -0.0412 -0.0609 1259 SPBio_000672 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B15 compound treatment 0.1442 -0.0135 -0.4 0.1413 -0.0523 -1.42 -1.2838 -0.8719 3177521 SPBio_000673 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B16 compound treatment 0.3488 0.191 5.61 0.5483 0.355 9.62 10.7718 0.9671 2551 SPBio_000674 COc1cc(NC(C)CCCN)c2ncccc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B17 compound treatment 0.2036 0.0459 1.35 0.2481 0.0545 1.48 1.9983 0.9989 1050602 SPBio_000675 COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B18 compound treatment 1.0671 0.909 26.72 1.6468 1.45 39.41 46.7604 0.9821 763 SPBio_000676 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B19 compound treatment 0.1507 -0.00704 -0.21 0.1318 -0.0618 -1.68 -1.331 -0.7884 2069259 SPBio_000677 C[C@@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B20 compound treatment 0.1502 -0.00754 -0.22 0.1221 -0.0715 -1.94 -1.5274 -0.7828 368 SPBio_000678 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B21 compound treatment 0.1831 0.0254 0.75 0.1555 -0.0381 -1.03 -0.2034 -0.1597 3172708 SPBio_000679 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)C(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B22 compound treatment 0.2063 0.0486 1.43 0.2009 0.00732 0.2 1.1492 0.7979 3198420 SPBio_000680 CC[C@]1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B23 mock treatment 0.1752 0.0175 0.51 0.1913 -0.00228 -0.06 0.319 0.6175 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 B24 mock treatment 0.1604 0.00266 0.08 0.1812 -0.0124 -0.34 -0.1821 -0.5285 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C01 mock treatment 0.1716 0.0139 0.41 0.1641 -0.0295 -0.8 -0.2774 -0.3092 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C02 mock treatment 0.1654 0.00766 0.22 0.1962 0.00262 0.07 0.2094 0.8874 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C03 compound treatment 0.1419 -0.0158 -0.47 0.216 0.0224 0.61 0.1009 0.1318 2060254 SPBio_000681 CC(=O)CC1CCCCN1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C04 compound treatment 0.1041 -0.0536 -1.58 0.1362 -0.0574 -1.56 -2.2147 -1.0 2060501 SPBio_000682 CC(C)(OC(=O)c1ccccc1)[C@@H]2Cc3cc4ccc(=O)oc4cc3O2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C05 compound treatment 0.146 -0.0117 -0.34 0.2171 0.0235 0.64 0.2072 0.2857 2060245 SPBio_000683 OC[C@H]1O[C@@](CO)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C06 compound treatment 0.1333 -0.0244 -0.72 0.1749 -0.0187 -0.51 -0.8659 -0.9854 3177461 SPBio_000684 CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C07 compound treatment 0.14 -0.0177 -0.52 0.1765 -0.0171 -0.46 -0.6961 -0.9983 2069293 SPBio_000685 CCc1ccc2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2c1C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C08 compound treatment 0.2084 0.0507 1.49 0.2085 0.0149 0.4 1.3386 0.8679 1296906 SPBio_000686 COc1ccc(C(=O)CC(=O)O)c2OC(C)(C)C=Cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C09 compound treatment 0.2846 0.127 3.73 0.5716 0.378 10.25 9.8849 0.9061 1092958 SPBio_000687 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C10 compound treatment 0.2721 0.114 3.36 0.4069 0.213 5.79 6.4667 0.9666 1253 SPBio_000688 C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C11 compound treatment 0.1485 -0.00924 -0.27 0.1979 0.00432 0.12 -0.1091 -0.3688 1262 SPBio_000689 NC[C@H]1CC[C@@H](CC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C12 compound treatment 0.1556 -0.00214 -0.06 0.1839 -0.00968 -0.26 -0.2301 -0.8525 1216977 SPBio_000690 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C13 compound treatment 0.1657 0.00796 0.23 0.2084 0.0148 0.4 0.4496 0.9667 1000143 SPBio_000691 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C14 compound treatment 0.1778 0.0201 0.59 0.1557 -0.0379 -1.03 -0.3097 -0.2615 2321 SPBio_000692 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C15 compound treatment 0.2015 0.0438 1.29 0.2323 0.0387 1.05 1.6517 0.995 3172716 SPBio_000693 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C16 compound treatment 0.1559 -0.00184 -0.05 0.1658 -0.0278 -0.75 -0.5709 -0.756 3055383 SPBio_000694 CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C17 compound treatment 0.1787 0.021 0.62 0.2313 0.0377 1.02 1.1588 0.9705 3078461 SPBio_000695 NCCc1ccccc1S(=O)(=O)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C18 compound treatment 0.173 0.0153 0.45 0.1848 -0.00878 -0.24 0.1487 0.2929 1501 SPBio_000696 NCCc1ccc(O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C19 compound treatment 1.8524 1.69 49.79 2.2936 2.1 56.95 75.4785 0.9978 3198318 SPBio_000697 C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C20 compound treatment 0.2273 0.0696 2.04 0.2317 0.0381 1.03 2.1761 0.9502 1368 SPBio_000698 CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NCCCCC2NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(CCCN)NC2=O)C(C)CC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C21 compound treatment 0.2844 0.127 3.72 0.3832 0.19 5.14 6.2677 0.9874 2141061 SPBio_000699 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C22 compound treatment 0.1407 -0.017 -0.5 0.1367 -0.0569 -1.54 -1.4448 -0.8909 2060491 SPBio_000700 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C23 mock treatment 0.1467 -0.011 -0.32 0.1705 -0.0231 -0.63 -0.6719 -0.9532 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 C24 mock treatment 0.1819 0.0242 0.71 0.2022 0.00862 0.23 0.6673 0.8929 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D01 mock treatment 0.1848 0.0271 0.79 0.1816 -0.012 -0.32 0.3324 0.3871 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D02 mock treatment 0.1663 0.00856 0.25 0.1579 -0.0357 -0.97 -0.5064 -0.5065 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D03 compound treatment 0.1464 -0.0113 -0.33 0.1273 -0.0663 -1.8 -1.5066 -0.8242 2060503 SPBio_000701 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D04 compound treatment 1.9656 1.81 53.11 1.9335 1.74 47.19 70.9244 0.9983 1070 SPBio_000702 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D05 compound treatment 0.2919 0.134 3.94 0.2841 0.0905 2.46 4.5231 0.974 2060397 SPBio_000703 COc1ccc2C(=O)/C(=C/c3ccc(OC)c(O)c3)/COc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D06 compound treatment 1.0483 0.891 26.16 0.959 0.765 20.76 33.1797 0.9934 804 SPBio_000704 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D07 compound treatment 0.1792 0.0215 0.63 0.1799 -0.0137 -0.37 0.1835 0.2509 2069258 SPBio_000705 COc1ccc(c(OC)c1O)c2coc3cc(O)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D08 compound treatment 1.5195 1.36 40.01 1.6489 1.46 39.47 56.199 1.0 1091345 SPBio_000706 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D09 compound treatment 0.1461 -0.0116 -0.34 0.1496 -0.044 -1.19 -1.0852 -0.8746 1022 SPBio_000707 COc1cc(OC)c2ccc(=O)oc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D10 compound treatment 0.2367 0.079 2.32 0.282 0.0884 2.4 3.336 0.9999 909 SPBio_000708 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D11 compound treatment 0.1637 0.00596 0.18 0.1512 -0.0424 -1.15 -0.6889 -0.5926 2060379 SPBio_000709 COc1ccc(cc1)c2coc3c(OC)c(OC)ccc3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D12 compound treatment 1.524 1.37 40.14 1.7534 1.56 42.3 58.2966 0.9997 599 SPBio_000710 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D13 compound treatment 0.4358 0.278 8.17 0.9412 0.748 20.28 20.1139 0.9201 3173357 SPBio_000711 CC(=C)[C@@H]1CC[C@@]2(CCC3[C@H](CCC4[C@@]3(C)CCC5C(C)(C)[C@H](O)CC[C@@]54C)C12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D14 compound treatment 0.1545 -0.00324 -0.1 0.1922 -0.00138 -0.04 -0.0937 -0.9164 3173213 SPBio_000712 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)C(O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D15 compound treatment 0.296 0.138 4.06 0.1863 -0.00728 -0.2 2.7327 0.672 2069325 SPBio_000713 OC(=O)/C=C/C=C/c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D16 compound treatment 0.1622 0.00446 0.13 0.1966 0.00302 0.08 0.1506 0.9746 3078281 SPBio_000714 C[C@H]1OC(C(O)[C@@H]1O)n2cc(F)c(=O)[nH]c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D17 compound treatment 0.1866 0.0289 0.85 0.1986 0.00502 0.14 0.6959 0.8103 3173762 SPBio_000715 CC1OC(O[C@@H]/2CC3O[C@@](O)(C[C@H](O)C3C(=O)O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)C(O)[C@H](N)C1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D18 compound treatment 0.2255 0.0678 1.99 0.4348 0.241 6.54 6.0337 0.8823 1477 SPBio_000716 O=C1O[Pt]OC(=O)C21CCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D19 compound treatment 0.9502 0.792 23.28 1.2674 1.07 29.12 37.056 0.9938 1907763 SPBio_000717 Oc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D20 compound treatment 0.1907 0.033 0.97 0.2237 0.0301 0.82 1.2624 0.9964 1475 SPBio_000718 Cl[Pt]Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D21 compound treatment 0.1376 -0.0201 -0.59 0.1285 -0.0651 -1.76 -1.6664 -0.8952 1913676 SPBio_000719 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D22 compound treatment 0.2232 0.0655 1.92 0.2218 0.0282 0.77 1.9011 0.9185 2080598 SPBio_000720 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D23 mock treatment 0.1976 0.0399 1.17 0.2189 0.0253 0.69 1.3137 0.9677 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 D24 mock treatment 0.2219 0.0642 1.88 0.3184 0.125 3.39 3.7266 0.9618 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E01 mock treatment 0.1564 -0.00134 -0.04 0.1945 9.24E-4 0.03 -0.0102 -0.2176 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E02 mock treatment 0.1542 -0.00354 -0.1 0.2271 0.0335 0.91 0.5693 0.6221 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E03 compound treatment 0.1481 -0.00964 -0.28 0.2045 0.0109 0.3 0.0092 0.0224 2060173 SPBio_000721 CC(C)C1CCC(C)(O)C2CCC(=CC12)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E04 compound treatment 0.326 0.168 4.94 0.8034 0.61 16.54 15.1903 0.88 2060454 SPBio_000722 Oc1cc(O)c2c(=O)cc(oc2c1)c3cc(O)c(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E05 compound treatment 0.19 0.0323 0.95 0.2989 0.105 2.86 2.69 0.8938 3174242 SPBio_000723 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E06 compound treatment 0.2352 0.0775 2.28 0.364 0.17 4.62 4.8774 0.9467 1482 SPBio_000724 CN1CCc2cc3OCOc3cc2C1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E07 compound treatment 0.1953 0.0376 1.1 0.2478 0.0542 1.47 1.8201 0.99 1000946 SPBio_000725 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E08 compound treatment 0.186 0.0283 0.83 0.2319 0.0383 1.04 1.322 0.9938 1398 SPBio_000726 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E09 compound treatment 0.1664 0.00866 0.25 0.2295 0.0359 0.97 0.8688 0.8628 3078462 SPBio_000727 [Na+].[O-]C(=O)CF 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E10 compound treatment 0.2045 0.0468 1.37 0.2614 0.0678 1.84 2.2721 0.9897 1588 SPBio_000728 CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)C)C2(C)C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E11 compound treatment 0.1777 0.02 0.59 0.3385 0.145 3.93 3.1939 0.8037 465 SPBio_000729 NCCc1c[nH]cn1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E12 compound treatment 0.189 0.0313 0.92 0.5515 0.358 9.71 7.5134 0.7706 2060490 SPBio_000730 C/C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E13 compound treatment 1.238 1.08 31.74 1.4208 1.23 33.28 45.9767 0.9997 1000060 SPBio_000731 COC(=O)C1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E14 compound treatment 0.1827 0.025 0.73 0.1783 -0.0153 -0.41 0.2255 0.2678 1000136 SPBio_000732 CC12CCC3C(=CCc4cc(O)ccc34)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E15 compound treatment 0.1896 0.0319 0.94 0.2007 0.00712 0.19 0.7984 0.8355 1243 SPBio_000733 OC[C@H]1OC(C[C@H]1O)n2cc(F)c(=O)[nH]c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E16 compound treatment 0.1923 0.0346 1.02 0.2614 0.0678 1.84 2.0186 0.9608 2060357 SPBio_000734 CC(=O)O[C@@H]1CC2C(C)(C)CCC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E17 compound treatment 0.1891 0.0314 0.92 0.2018 0.00822 0.22 0.8092 0.8536 1498 SPBio_000735 OC(=O)P(=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E18 compound treatment 0.1815 0.0238 0.7 0.1552 -0.0384 -1.04 -0.2424 -0.1934 3078271 SPBio_000736 COC(=O)C[C@H]1C(C)(C)[C@H](O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H](C3=C)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E19 compound treatment 0.1677 0.00996 0.29 0.1882 -0.00538 -0.15 0.1038 0.3175 3198319 SPBio_000737 O=C1O[C@]2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E20 compound treatment 0.1915 0.0338 0.99 0.2161 0.0225 0.61 1.1333 0.9729 2060049 SPBio_000738 Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E21 compound treatment 0.1729 0.0152 0.45 0.1533 -0.0403 -1.09 -0.4575 -0.3878 1290 SPBio_000739 OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E22 compound treatment 0.1579 1.58E-4 0.0 0.1419 -0.0517 -1.4 -0.9877 -0.7048 2060435 SPBio_000740 COC(=O)C(OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E23 mock treatment 0.1589 0.00116 0.03 0.1811 -0.0125 -0.34 -0.2152 -0.6328 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 E24 mock treatment 0.1684 0.0107 0.31 0.2211 0.0275 0.75 0.7492 0.9256 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F01 mock treatment 0.1654 0.00766 0.22 0.2216 0.028 0.76 0.6965 0.8787 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F02 mock treatment 0.1646 0.00686 0.2 0.192 -0.00158 -0.04 0.1122 0.5449 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F03 compound treatment 0.1679 0.0102 0.3 0.2108 0.0172 0.47 0.5413 0.9766 2060314 SPBio_000741 COC(=O)c1c(C)c2Oc3c(Cl)c(OC)c(Cl)c(C)c3C(=O)Oc2c(C)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F04 compound treatment 0.1406 -0.0171 -0.5 0.1509 -0.0427 -1.16 -1.1745 -0.9305 1000048 SPBio_000742 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F05 compound treatment 0.2168 0.0591 1.74 0.2492 0.0556 1.51 2.2936 0.9976 401 SPBio_000743 COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F06 compound treatment 0.2041 0.0464 1.36 0.2539 0.0603 1.64 2.1199 0.9958 1537 SPBio_000744 NC(Cc1ccc(F)cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F07 compound treatment 0.2465 0.0888 2.61 0.2138 0.0202 0.55 2.2317 0.8375 2060376 SPBio_000745 CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F08 compound treatment 0.2114 0.0537 1.58 0.1867 -0.00688 -0.19 0.9828 0.6191 383 SPBio_000746 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F09 compound treatment 0.1309 -0.0268 -0.79 0.148 -0.0456 -1.24 -1.4317 -0.9764 1334 SPBio_000747 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F10 compound treatment 0.1813 0.0236 0.69 0.2797 0.0861 2.34 2.141 0.8789 767 SPBio_000748 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F11 compound treatment 0.1856 0.0279 0.82 0.19 -0.00358 -0.1 0.5102 0.619 1314 SPBio_000749 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F12 compound treatment 0.2967 0.139 4.08 0.2468 0.0532 1.44 3.9075 0.9024 598 SPBio_000750 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F13 compound treatment 0.1633 0.00556 0.16 0.1521 -0.0415 -1.12 -0.6799 -0.5982 2060316 SPBio_000751 COc1c2C=CC(C)(C)Oc2cc3occ(c4ccc5OCOc5c4)c(=O)c13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F14 compound treatment 0.2053 0.0476 1.4 0.2477 0.0541 1.47 2.0259 0.9997 1539 SPBio_000752 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F15 compound treatment 0.2048 0.0471 1.38 0.3001 0.107 2.89 3.0204 0.9431 960 SPBio_000753 C1N2CN3CN1CN(C2)C3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F16 compound treatment 0.2135 0.0558 1.64 0.2622 0.0686 1.86 2.4744 0.998 1371 SPBio_000754 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F17 compound treatment 0.178 0.0203 0.6 0.1531 -0.0405 -1.1 -0.3554 -0.2846 437 SPBio_000755 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F18 compound treatment 0.4737 0.316 9.28 0.2867 0.0931 2.53 8.3497 0.8679 1135 SPBio_000756 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F19 compound treatment 0.1981 0.0404 1.19 0.1875 -0.00608 -0.16 0.7219 0.603 1005 SPBio_000757 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F20 compound treatment 0.2211 0.0634 1.86 0.3116 0.118 3.2 3.5796 0.9667 726 SPBio_000758 CCOC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F21 compound treatment 0.1939 0.0362 1.06 0.3215 0.128 3.47 3.2044 0.8831 3078274 SPBio_000759 N[C@H](CO)Cc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F22 compound treatment 0.1539 -0.00384 -0.11 0.1695 -0.0241 -0.65 -0.5415 -0.8172 946 SPBio_000760 OCCNC(=O)Cn1ccnc1[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F23 mock treatment 0.1647 0.00696 0.2 0.2116 0.018 0.49 0.4902 0.9252 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 F24 mock treatment 0.1879 0.0302 0.89 0.1801 -0.0135 -0.37 0.3681 0.384 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G01 mock treatment 0.1366 -0.0211 -0.62 0.2508 0.0572 1.55 0.6582 0.3937 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G02 mock treatment 0.1671 0.00936 0.27 0.2271 0.0335 0.91 0.8373 0.8815 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G03 compound treatment 0.1599 0.00216 0.06 0.2738 0.0802 2.18 1.5833 0.7274 1107153 SPBio_000761 CC(=O)c1cc2C=CC(C)(C)Oc2cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G04 compound treatment 0.1405 -0.0172 -0.51 0.2078 0.0142 0.39 -0.0854 -0.1342 2069251 SPBio_000762 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G05 compound treatment 0.192 0.0343 1.01 0.1951 0.00152 0.04 0.7409 0.7355 1984013 SPBio_000763 C/C=C/c1ccc2OCOc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G06 compound treatment 0.1774 0.0197 0.58 0.1936 2.37E-5 0.0 0.4088 0.7079 3078272 SPBio_000764 [Na+].[O-]S(=O)(=O)CCS 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G07 compound treatment 0.6329 0.475 13.96 0.8531 0.66 17.89 22.5191 0.9925 2561 SPBio_000765 Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G08 compound treatment 0.1649 0.00716 0.21 0.2891 0.0955 2.59 1.9806 0.762 1225 SPBio_000766 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G09 compound treatment 0.2175 0.0598 1.76 0.3802 0.187 5.06 4.8204 0.8998 2069276 SPBio_000767 COc1cc(cc(OCc2ccccc2)c1OC)c3coc4cc(OCc5ccccc5)c(OC)c(O)c4c3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G10 compound treatment 0.1817 0.024 0.7 0.2406 0.047 1.28 1.3995 0.9608 2060402 SPBio_000768 COc1ccc2CC[C@H]3CC(=O)CC[C@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G11 compound treatment 1.6269 1.47 43.16 2.1332 1.94 52.6 67.7178 0.9952 1001923 SPBio_000769 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G12 compound treatment 0.1609 0.00316 0.09 0.1569 -0.0367 -0.99 -0.6377 -0.6384 2069256 SPBio_000770 COc1cc2OCOc2cc1/C=C/C(=O)c3cc(OC)c(OC)cc3OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G13 compound treatment 0.3641 0.206 6.06 0.5542 0.361 9.78 11.2028 0.9736 1189 SPBio_000771 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G14 compound treatment 0.2055 0.0478 1.4 0.2017 0.00812 0.22 1.1479 0.8082 703 SPBio_000772 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G15 compound treatment 0.7613 0.604 17.73 0.5716 0.378 10.25 19.7881 0.9661 866 SPBio_000773 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G16 compound treatment 0.1709 0.0132 0.39 0.1997 0.00612 0.17 0.3908 0.9288 976 SPBio_000774 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G17 compound treatment 0.1918 0.0341 1.0 0.2809 0.0873 2.37 2.3822 0.9266 1105 SPBio_000775 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G18 compound treatment 0.1714 0.0137 0.4 0.1726 -0.021 -0.57 -0.1185 -0.1703 2060370 SPBio_000776 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G19 compound treatment 0.1644 0.00666 0.2 0.1316 -0.062 -1.68 -1.0502 -0.6206 2097 SPBio_000777 CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G20 compound treatment 0.1315 -0.0262 -0.77 0.1272 -0.0664 -1.8 -1.8181 -0.9284 935 SPBio_000778 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G21 compound treatment 0.157 -7.42E-4 -0.02 0.1954 0.00182 0.05 0.0196 0.3619 3174101 SPBio_000779 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G22 compound treatment 0.1713 0.0136 0.4 0.1392 -0.0544 -1.47 -0.7611 -0.4983 2060092 SPBio_000780 CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3C4CC=C(C(=O)C)[C@@]4(C)C(=O)CC32)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G23 mock treatment 0.1928 0.0351 1.03 0.249 0.0554 1.5 1.7912 0.983 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 G24 mock treatment 0.1543 -0.00344 -0.1 0.2592 0.0656 1.78 1.187 0.6659 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H01 mock treatment 0.179 0.0213 0.62 0.2241 0.0305 0.83 1.027 0.9903 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H02 mock treatment 0.1692 0.0115 0.34 0.2366 0.043 1.17 1.0631 0.8754 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H03 compound treatment 0.1588 0.00106 0.03 0.1894 -0.00418 -0.11 -0.0581 -0.4947 3078275 SPBio_000781 C[C@@H](N)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H04 compound treatment 0.1851 0.0274 0.8 0.2147 0.0211 0.57 0.9734 0.9862 695 SPBio_000782 CC1CCC(CC1)NC(=O)N(CCCl)N=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H05 compound treatment 0.1716 0.0139 0.41 0.3307 0.137 3.72 2.9176 0.7799 1000069 SPBio_000783 COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c75)cc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H06 compound treatment 0.1982 0.0405 1.19 0.2868 0.0932 2.53 2.6283 0.9408 1394 SPBio_000784 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H07 compound treatment 0.2023 0.0446 1.31 0.3308 0.137 3.72 3.5573 0.9017 3078276 SPBio_000785 COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H08 compound treatment 0.1833 0.0256 0.75 0.2385 0.0449 1.22 1.3925 0.973 3198421 SPBio_000786 CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H09 compound treatment 0.1736 0.0159 0.47 0.3036 0.11 2.98 2.4394 0.8077 3078277 SPBio_000787 CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H10 compound treatment 0.1856 0.0279 0.82 0.3307 0.137 3.72 3.2084 0.8426 1211 SPBio_000788 CON 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H11 compound treatment 0.1938 0.0361 1.06 0.2706 0.077 2.09 2.2262 0.9505 1001954 SPBio_000789 C/C=C/1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H12 compound treatment 0.1804 0.0227 0.67 0.2793 0.0857 2.32 2.1147 0.8744 2554 SPBio_000790 C[C@H]1[C@H]2CCC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H13 compound treatment 0.1618 0.00406 0.12 0.212 0.0184 0.5 0.4376 0.8519 3198419 SPBio_000791 COc1ccc2cc3c4cc(OC)c(OC)cc4cc[n+]3cc2c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H14 compound treatment 0.1863 0.0286 0.84 0.4801 0.287 7.77 6.088 0.7789 1307 SPBio_000792 ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H15 compound treatment 0.1739 0.0162 0.47 0.316 0.122 3.32 2.6834 0.8001 1017172 SPBio_000793 C=CCSCC=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H16 compound treatment 0.2448 0.0871 2.56 0.4314 0.238 6.45 6.3694 0.918 2557 SPBio_000794 COS(=O)(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H17 compound treatment 0.2007 0.043 1.26 0.3479 0.154 4.19 3.852 0.8811 1117560 SPBio_000795 CC(=C)C1CCC(=CC1)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H18 compound treatment 0.1958 0.0381 1.12 0.2262 0.0326 0.88 1.4163 0.9933 3198422 SPBio_000796 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@@H]3[C@@H]2O)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H19 compound treatment 0.1857 0.028 0.82 0.176 -0.0176 -0.48 0.2437 0.2567 1047 SPBio_000797 CN(C)CCCN1c2ccccc2Sc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H20 compound treatment 0.1871 0.0294 0.86 0.4913 0.298 8.07 6.3195 0.7782 417 SPBio_000798 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H21 compound treatment 0.1891 0.0314 0.92 0.2853 0.0917 2.49 2.4105 0.9087 681 SPBio_000799 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H22 compound treatment 0.2886 0.131 3.84 0.3692 0.176 4.76 6.0865 0.9944 3046992 SPBio_000800 CO[C@]12[C@@H]3NC3CN2C4=C([C@@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H23 mock treatment 0.1867 0.029 0.85 0.1806 -0.013 -0.35 0.3527 0.3831 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 H24 mock treatment 0.2118 0.0541 1.59 0.1806 -0.013 -0.35 0.8742 0.5374 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I01 mock treatment 0.1445 -0.0132 -0.39 0.2563 0.0627 1.7 0.9278 0.5317 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I02 mock treatment 0.1408 -0.0169 -0.5 0.2483 0.0547 1.48 0.6975 0.4456 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I03 compound treatment 1.6623 1.5 44.2 2.0711 1.88 50.92 67.2623 0.9975 647 SPBio_000801 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I04 compound treatment 0.1161 -0.0416 -1.22 0.1725 -0.0211 -0.57 -1.2693 -0.9399 2060425 SPBio_000802 COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I05 compound treatment 0.1577 -4.19E-5 0.0 0.349 0.155 4.22 2.9797 0.7069 3174492 SPBio_000803 CN1[C@H]2CC3CC1C(O)C2O3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I06 compound treatment 0.7242 0.566 16.64 1.4231 1.23 33.35 35.3469 0.9485 1028 SPBio_000804 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I07 compound treatment 0.1692 0.0115 0.34 0.2457 0.0521 1.41 1.2376 0.8517 1029487 SPBio_000805 OCC(O)Cc1ccc2OCOc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I08 compound treatment 0.1534 -0.00434 -0.13 0.1922 -0.00138 -0.04 -0.1166 -0.8772 3198323 SPBio_000806 COc1cc(OC)c2c(=O)c(coc2c1)c3ccc4OCOc4c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I09 compound treatment 0.1713 0.0136 0.4 0.1844 -0.00918 -0.25 0.1057 0.225 3078463 SPBio_000807 CCOC(=O)c1c(C)cc(OC)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I10 compound treatment 0.1828 0.0251 0.74 0.2748 0.0812 2.2 2.0782 0.8948 986 SPBio_000808 CN1CC(=O)NC1=N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I11 compound treatment 0.1722 0.0145 0.42 0.2997 0.106 2.88 2.3355 0.8028 2060194 SPBio_000809 COc1cc(O)c(C(=O)O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I12 compound treatment 0.1856 0.0279 0.82 0.3153 0.122 3.3 2.9131 0.8565 1013 SPBio_000810 Cc1ccc(O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I13 compound treatment 0.2008 0.0431 1.27 0.3525 0.159 4.31 3.9422 0.8776 1514 SPBio_000811 CC1OC1P(=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I14 compound treatment 0.1878 0.0301 0.88 0.1936 2.37E-5 0.0 0.6249 0.7076 1005991 SPBio_000812 O=C1c2ccccc2-c3cccc4cccc1c34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I15 compound treatment 0.2411 0.0834 2.45 0.6399 0.446 12.1 10.291 0.8333 1191 SPBio_000813 Oc1c(Cl)cc(Cl)c2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I16 compound treatment 0.1654 0.00766 0.22 0.343 0.149 4.05 3.0246 0.7452 2777 SPBio_000814 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I17 compound treatment 0.2157 0.058 1.7 0.3254 0.132 3.58 3.7321 0.9425 3172720 SPBio_000815 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I18 compound treatment 0.9474 0.79 23.2 1.3466 1.15 31.27 38.5167 0.9892 1294 SPBio_000816 CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I19 compound treatment 0.1518 -0.00594 -0.17 0.1811 -0.0125 -0.34 -0.3627 -0.9526 927 SPBio_000817 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I20 compound treatment 0.231 0.0733 2.15 0.3448 0.151 4.1 4.422 0.9547 1092 SPBio_000818 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I21 compound treatment 0.3851 0.227 6.68 0.54 0.346 9.4 11.3667 0.986 1019607 SPBio_000819 CN(C)Cc1c(C)[nH]c2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I22 compound treatment 0.1449 -0.0128 -0.38 0.1716 -0.022 -0.6 -0.6882 -0.9757 446 SPBio_000820 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I23 mock treatment 0.1603 0.00256 0.08 0.2113 0.0177 0.48 0.393 0.8078 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 I24 mock treatment 0.1627 0.00496 0.15 0.1723 -0.0213 -0.58 -0.305 -0.5125 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J01 mock treatment 0.1733 0.0156 0.46 0.2108 0.0172 0.47 0.6535 0.9999 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J02 mock treatment 0.1441 -0.0136 -0.4 0.2158 0.0222 0.6 0.1428 0.1973 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J03 compound treatment 0.1594 0.00166 0.05 0.2562 0.0626 1.7 1.2354 0.7271 1175 SPBio_000821 Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J04 compound treatment 0.1531 -0.00464 -0.14 0.2115 0.0179 0.49 0.2473 0.4898 3172714 SPBio_000822 C[n+]1ccccc1/C=N/O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J05 compound treatment 0.1847 0.027 0.79 0.1859 -0.00768 -0.21 0.4128 0.5041 856 SPBio_000823 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J06 compound treatment 0.1308 -0.0269 -0.79 0.1634 -0.0302 -0.82 -1.1384 -0.9999 1000105 SPBio_000824 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J07 compound treatment 0.3507 0.193 5.67 0.6511 0.458 12.41 12.7827 0.937 1000127 SPBio_000825 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J08 compound treatment 1.4523 1.29 38.03 1.8398 1.65 44.65 58.4639 0.9968 3471036 SPBio_000826 OC(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N31 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J09 compound treatment 0.2435 0.0858 2.52 0.4352 0.242 6.55 6.4153 0.9138 1053 SPBio_000827 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J10 compound treatment 0.1306 -0.0271 -0.8 0.1723 -0.0213 -0.58 -0.9719 -0.9874 1338 SPBio_000828 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J11 compound treatment 0.1581 3.58E-4 0.01 0.2524 0.0588 1.6 1.1355 0.7118 938 SPBio_000829 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J12 compound treatment 0.1509 -0.00684 -0.2 0.2296 0.036 0.98 0.5487 0.5501 1107 SPBio_000830 OC(=O)CN1CCNC1=N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J13 compound treatment 0.2166 0.0589 1.73 0.6679 0.474 12.86 10.319 0.795 1146 SPBio_000831 Nc1ccc(cc1)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J14 compound treatment 0.1694 0.0117 0.34 0.2274 0.0338 0.92 0.8908 0.9098 1271 SPBio_000832 CC(=O)OC(CC(=O)O)[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J15 compound treatment 0.2091 0.0514 1.51 0.2771 0.0835 2.27 2.6687 0.9805 721 SPBio_000833 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J16 compound treatment 0.1376 -0.0201 -0.59 0.2158 0.0222 0.6 0.0078 0.0092 1142 SPBio_000834 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J17 compound treatment 0.201 0.0433 1.27 0.2637 0.0701 1.9 2.2435 0.9808 2060131 SPBio_000835 CCOC(=O)c1oc2c(OC)c(O)cc(O)c2c(=O)c1c3cc(OC)c(OC)c(OC)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J18 compound treatment 0.1679 0.0102 0.3 0.176 -0.0176 -0.48 -0.126 -0.2241 725 SPBio_000836 CC(=C)[C@@H]1CCC(=CC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J19 compound treatment 0.1864 0.0287 0.84 0.2525 0.0589 1.6 1.7254 0.9552 3044782 SPBio_000837 NC(=N)N.OC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J20 compound treatment 0.1769 0.0192 0.56 0.2334 0.0398 1.08 1.1617 0.9539 1372 SPBio_000838 OC(=O)c1cccnc1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J21 compound treatment 0.2005 0.0428 1.26 0.2577 0.0641 1.74 2.118 0.9873 1429 SPBio_000839 CCCCOC(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J22 compound treatment 0.17 0.0123 0.36 0.4833 0.29 7.86 5.8108 0.7387 937 SPBio_000840 CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J23 mock treatment 0.1805 0.0228 0.67 0.188 -0.00558 -0.15 0.3658 0.5337 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 J24 mock treatment 0.1577 -4.19E-5 0.0 0.2151 0.0215 0.58 0.4119 0.7056 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K01 mock treatment 0.1221 -0.0356 -1.05 0.1895 -0.00408 -0.11 -0.8186 -0.7774 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K02 mock treatment 0.1452 -0.0125 -0.37 0.2102 0.0166 0.45 0.0582 0.1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K03 compound treatment 0.1316 -0.0261 -0.77 0.1951 0.00152 0.04 -0.5139 -0.6681 3054976 SPBio_000841 CC(C)[C@@H]1CC[C@@H](C)CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K04 compound treatment 0.1457 -0.012 -0.35 0.2899 0.0963 2.61 1.5971 0.6058 3173242 SPBio_000842 Nc1nc2cc(Cl)ccc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K05 compound treatment 0.1598 0.00206 0.06 0.1843 -0.00928 -0.25 -0.1351 -0.5223 2060306 SPBio_000843 C[C@@H](CCOC(=O)C)CCC=C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K06 compound treatment 0.1402 -0.0175 -0.52 0.2117 0.0181 0.49 -0.0169 -0.0237 2060291 SPBio_000844 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K07 compound treatment 0.1863 0.0286 0.84 0.3108 0.117 3.18 2.8413 0.8641 3235 SPBio_000845 OC(=O)c1ccccc1OC(=O)c2ccccc2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K08 compound treatment 0.4672 0.309 9.09 0.8111 0.618 16.75 18.2713 0.9588 1156 SPBio_000846 OC(=O)c1cc(O)ccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K09 compound treatment 0.1773 0.0196 0.57 0.2564 0.0628 1.7 1.6111 0.896 3177523 SPBio_000847 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K10 compound treatment 0.1687 0.011 0.32 0.143 -0.0506 -1.37 -0.7423 -0.5268 1308020 SPBio_000848 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K11 compound treatment 0.9961 0.838 24.63 1.3449 1.15 31.22 39.4958 0.9931 1056 SPBio_000849 Nc1nc2nc[nH]c2c(=S)[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K12 compound treatment 0.1812 0.0235 0.69 0.3179 0.124 3.37 2.8715 0.8344 1599 SPBio_000850 C=CCc1ccc2OCOc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K13 compound treatment 0.1482 -0.00954 -0.28 0.2246 0.031 0.84 0.3967 0.4473 999 SPBio_000851 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K14 compound treatment 0.1678 0.0101 0.3 0.2952 0.102 2.76 2.1578 0.7785 3058468 SPBio_000852 COc1ccc(OC)c(c1)C(O)C(C)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K15 compound treatment 0.1678 0.0101 0.3 0.2332 0.0396 1.07 0.9688 0.8693 1356 SPBio_000853 Oc1cccc2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K16 compound treatment 0.2009 0.0432 1.27 0.2983 0.105 2.84 2.9049 0.9339 2553 SPBio_000854 CNNC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K17 compound treatment 0.73 0.572 16.81 0.9091 0.716 19.41 25.6102 0.9974 3198320 SPBio_000855 Clc1ccc(CO/N=C(\Cn2ccnc2)/c3ccc(Cl)cc3Cl)c(Cl)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K18 compound treatment 0.1639 0.00616 0.18 0.2149 0.0213 0.58 0.5369 0.886 422 SPBio_000856 Oc1cccc2C(=O)C=CC(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K19 compound treatment 0.1706 0.0129 0.38 0.1833 -0.0103 -0.28 0.07 0.1492 3047 SPBio_000857 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K20 compound treatment 0.202 0.0443 1.3 0.2333 0.0397 1.08 1.6812 0.9956 3198324 SPBio_000858 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K21 compound treatment 0.1663 0.00856 0.25 0.2098 0.0162 0.44 0.4889 0.9648 1003215 SPBio_000859 CC(C)C1=CC(=O)C(=CC1=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K22 compound treatment 0.1768 0.0191 0.56 0.178 -0.0156 -0.42 0.0972 0.1386 1330 SPBio_000860 ClCCN(CCCl)CCCl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K23 mock treatment 0.1571 -6.42E-4 -0.02 0.1906 -0.00298 -0.08 -0.0704 -0.8494 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 K24 mock treatment 0.1726 0.0149 0.44 0.2139 0.0203 0.55 0.6984 0.9933 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L01 mock treatment 0.1387 -0.019 -0.56 0.2123 0.0187 0.51 -0.0365 -0.0483 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L02 mock treatment 0.164 0.00626 0.18 0.2107 0.0171 0.46 0.4584 0.9177 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L03 compound treatment 0.1443 -0.0134 -0.39 0.2354 0.0418 1.13 0.5228 0.4353 930 SPBio_000861 CC(CN1CCCCC1)C(=O)c2ccc(C)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L04 compound treatment 0.1279 -0.0298 -0.88 0.1728 -0.0208 -0.56 -1.0184 -0.9772 1325 SPBio_000862 NC1(CCCC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L05 compound treatment 0.1833 0.0256 0.75 0.2143 0.0207 0.56 0.9284 0.9898 2576 SPBio_000863 S=C=NCc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L06 compound treatment 0.1291 -0.0286 -0.84 0.1474 -0.0462 -1.25 -1.4806 -0.9813 3173241 SPBio_000864 C[C@@]12CCC3C(CC[C@H]4C[C@@H](CC[C@@]43C)OS(=O)(=O)O)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L07 compound treatment 0.168 0.0103 0.3 0.3023 0.109 2.95 2.2981 0.7753 1099 SPBio_000865 CC(=O)NCCCCCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L08 compound treatment 0.1499 -0.00784 -0.23 0.1777 -0.0159 -0.43 -0.4674 -0.9571 1266 SPBio_000866 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L09 compound treatment 0.1521 -0.00564 -0.17 0.2608 0.0672 1.82 1.172 0.6402 850 SPBio_000867 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L10 compound treatment 0.1271 -0.0306 -0.9 0.1988 0.00522 0.14 -0.5364 -0.5886 1081 SPBio_000868 Cc1c(N)c(=O)n(c2ccccc2)n1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L11 compound treatment 0.1696 0.0119 0.35 0.3018 0.108 2.94 2.3218 0.7855 1413 SPBio_000869 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L12 compound treatment 0.1775 0.0198 0.58 0.2986 0.105 2.85 2.4245 0.8341 1000116 SPBio_000870 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L13 compound treatment 0.2014 0.0437 1.28 0.2927 0.0991 2.69 2.8079 0.9427 1433 SPBio_000871 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L14 compound treatment 0.15 -0.00774 -0.23 0.1921 -0.00148 -0.04 -0.1891 -0.819 1075 SPBio_000872 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L15 compound treatment 0.1487 -0.00904 -0.27 0.1916 -0.00198 -0.05 -0.2257 -0.833 801 SPBio_000873 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L16 compound treatment 0.1658 0.00806 0.24 0.1927 -8.76E-4 -0.02 0.1506 0.6329 1201 SPBio_000874 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L17 compound treatment 0.1652 0.00746 0.22 0.223 0.0294 0.8 0.7192 0.8691 1278 SPBio_000875 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L18 compound treatment 0.1628 0.00506 0.15 0.1639 -0.0297 -0.8 -0.464 -0.567 1061 SPBio_000876 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L19 compound treatment 0.1695 0.0118 0.35 0.1801 -0.0135 -0.37 -0.0142 -0.0282 3177517 SPBio_000877 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L20 compound treatment 0.1619 0.00416 0.12 0.1825 -0.0111 -0.3 -0.126 -0.3886 1341 SPBio_000878 CC(=O)OCC(COC(=O)C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L21 compound treatment 0.1591 0.00136 0.04 0.2041 0.0105 0.29 0.23 0.7982 1162 SPBio_000879 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L22 compound treatment 0.1353 -0.0224 -0.66 0.1531 -0.0405 -1.1 -1.2424 -0.9703 3173364 SPBio_000880 C[C@H]1[C@@]2(C)CCC3C(CCC4C[C@H](CC[C@@]43C)O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O)[C@H](O)[C@H]5O)C2O[C@]91CC[C@H](C)CN9 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L23 mock treatment 0.1574 -3.42E-4 -0.01 0.2043 0.0107 0.29 0.1985 0.6823 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 L24 mock treatment 0.1484 -0.00934 -0.27 0.1769 -0.0167 -0.45 -0.5139 -0.9713 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M01 mock treatment 0.1212 -0.0365 -1.07 0.1981 0.00452 0.12 -0.6724 -0.6222 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M02 mock treatment 0.1195 -0.0382 -1.12 0.1798 -0.0138 -0.37 -1.0586 -0.8941 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M03 compound treatment 0.1243 -0.0334 -0.98 0.194 4.24E-4 0.01 -0.6866 -0.6988 3174245 SPBio_000881 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M04 compound treatment 0.1421 -0.0156 -0.46 0.166 -0.0276 -0.75 -0.8538 -0.9727 1019365 SPBio_000882 COC1=CC(=O)C=C(OC)C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M05 compound treatment 0.1918 0.0341 1.0 0.4309 0.237 6.44 5.2588 0.8073 2060246 SPBio_000883 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M06 compound treatment 0.1329 -0.0248 -0.73 0.1801 -0.0135 -0.37 -0.7745 -0.9489 2081029 SPBio_000884 CN/C(=N\C#N)/NCCSCc1nc[nH]c1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M07 compound treatment 1.9437 1.79 52.47 2.0778 1.88 51.1 73.2367 0.9999 907310 SPBio_000885 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M08 compound treatment 0.203 0.0453 1.33 0.3182 0.125 3.38 3.3302 0.9169 2060352 SPBio_000886 O=C(O[C@H]1Cc2c(OC(=O)c3ccccc3)cc(OC(=O)c4ccccc4)cc2O[C@@H]1c5ccc(OC(=O)c6ccccc6)c(OC(=O)c7ccccc7)c5)c8ccccc8 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M09 compound treatment 0.1618 0.00406 0.12 0.2334 0.0398 1.08 0.848 0.7804 3057880 SPBio_000887 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M10 compound treatment 0.1915 0.0338 0.99 0.3402 0.147 3.98 3.5132 0.8572 847 SPBio_000888 CC(=CCC/C(=C/CO)/C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M11 compound treatment 0.1076 -0.0501 -1.47 0.1194 -0.0742 -2.01 -2.4642 -0.9883 3060195 SPBio_000889 COC(C)(C)CCC[C@H](C)C/C=C/C(=C/C(=O)OC(C)C)/C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M12 compound treatment 0.1581 3.58E-4 0.01 0.1894 -0.00418 -0.11 -0.0727 -0.6387 1029 SPBio_000890 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M13 compound treatment 0.258 0.1 2.95 0.5971 0.404 10.94 9.8213 0.8666 3173342 SPBio_000891 CO/N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M14 compound treatment 0.1708 0.0131 0.38 0.241 0.0474 1.29 1.1807 0.8797 784 SPBio_000892 Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M15 compound treatment 0.148 -0.00974 -0.29 0.2442 0.0506 1.37 0.7684 0.5479 370 SPBio_000893 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M16 compound treatment 0.6889 0.531 15.61 1.1891 0.996 27.0 30.126 0.966 1195 SPBio_000894 C[C@@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CCC1C5=CC(=O)OC5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M17 compound treatment 0.2309 0.0732 2.15 0.1856 -0.00798 -0.22 1.3669 0.6327 3198321 SPBio_000895 CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M18 compound treatment 0.158 2.58E-4 0.01 0.1833 -0.0103 -0.28 -0.1917 -0.6876 1256 SPBio_000896 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M19 compound treatment 0.1351 -0.0226 -0.67 0.1184 -0.0752 -2.04 -1.9121 -0.8916 1713087 SPBio_000897 COc1ccc(cc1OC)c2cc(=O)c3ccccc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M20 compound treatment 0.1066 -0.0511 -1.5 0.1458 -0.0478 -1.3 -1.9787 -0.9973 41 SPBio_000898 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M21 compound treatment 0.1387 -0.019 -0.56 0.1603 -0.0333 -0.9 -1.0337 -0.9736 3058622 SPBio_000899 OC1=CC2=C3c4ccc(O)cc4OC[C@]3(O)CC2=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M22 compound treatment 0.3909 0.233 6.85 0.5822 0.389 10.54 12.2965 0.9782 2060048 SPBio_000900 CC(=O)c1c(O)c(C)c(O)c2c1oc3c(C(=O)C)c(O)c(C)c(O)c32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M23 mock treatment 0.1404 -0.0173 -0.51 0.1565 -0.0371 -1.01 -1.0713 -0.9504 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 M24 mock treatment 0.1532 -0.00454 -0.13 0.2077 0.0141 0.38 0.1765 0.4351 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N01 mock treatment 0.1524 -0.00534 -0.16 0.252 0.0584 1.58 1.0094 0.634 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N02 mock treatment 0.1417 -0.016 -0.47 0.1859 -0.00768 -0.21 -0.4805 -0.9325 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N03 compound treatment 0.1676 0.00986 0.29 0.2587 0.0651 1.77 1.4537 0.8122 860 SPBio_000901 CN(C)C(=O)Oc1ccc[n+](C)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N04 compound treatment 0.1895 0.0318 0.93 0.187 -0.00658 -0.18 0.5336 0.5618 2407 SPBio_000902 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N05 compound treatment 0.162 0.00426 0.13 0.2315 0.0379 1.03 0.8157 0.7873 1268 SPBio_000903 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N06 compound treatment 0.1645 0.00676 0.2 0.1454 -0.0482 -1.31 -0.7835 -0.5928 811 SPBio_000904 CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N07 compound treatment 0.1636 0.00586 0.17 0.229 0.0354 0.96 0.801 0.8207 1100 SPBio_000905 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N08 compound treatment 0.152 -0.00574 -0.17 0.2333 0.0397 1.08 0.6425 0.5892 928 SPBio_000906 CC(=O)O[Hg]c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N09 compound treatment 0.1622 0.00446 0.13 0.1933 -2.76E-4 -0.01 0.0873 0.6656 3173346 SPBio_000907 CC[C@H](C1OC(CC)(C[C@@H]1C)C2CC[C@](O)(CC)[C@H](C)O2)C(=O)C(C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N10 compound treatment 0.182 0.0243 0.71 0.4073 0.214 5.8 4.6026 0.7881 1374 SPBio_000908 Oc1c(Br)cc(Br)c2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N11 compound treatment 0.1595 0.00176 0.05 0.2208 0.0272 0.74 0.5586 0.7547 1274 SPBio_000909 C1CN2C[C@@H](N=C2S1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N12 compound treatment 0.1635 0.00576 0.17 0.1857 -0.00788 -0.21 -0.0314 -0.1153 816 SPBio_000910 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N13 compound treatment 0.4365 0.279 8.19 1.2046 1.01 27.42 25.1798 0.8799 1232 SPBio_000911 OC1=C(O)C(=O)C(=C(O)C1=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N14 compound treatment 0.1498 -0.00794 -0.23 0.1604 -0.0332 -0.9 -0.8012 -0.862 471 SPBio_000912 CCCC(CCC)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N15 compound treatment 0.1852 0.0275 0.81 0.2245 0.0309 0.84 1.1635 0.9998 1051 SPBio_000913 CC(=O)Oc1ccc(Cl)c2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N16 compound treatment 0.1453 -0.0124 -0.37 0.1425 -0.0511 -1.39 -1.238 -0.8641 1044 SPBio_000914 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N17 compound treatment 0.1261 -0.0316 -0.93 0.1382 -0.0554 -1.5 -1.7193 -0.9734 975 SPBio_000915 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N18 compound treatment 0.4712 0.313 9.21 0.7495 0.556 15.08 17.1731 0.972 1000 SPBio_000916 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N19 compound treatment 0.1194 -0.0383 -1.13 0.1137 -0.0799 -2.17 -2.3283 -0.9536 798 SPBio_000917 CCCCCCOc1ccccc1C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N20 compound treatment 0.1674 0.00966 0.28 0.2101 0.0165 0.45 0.5175 0.9757 977 SPBio_000918 C[C@@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H](O)[C@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N21 compound treatment 1.1318 0.974 28.62 1.3819 1.19 32.23 43.0244 0.9982 1000115 SPBio_000919 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N22 compound treatment 0.1574 -3.42E-4 -0.01 0.1905 -0.00308 -0.08 -0.0661 -0.7866 971 SPBio_000920 CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N23 mock treatment 0.1412 -0.0165 -0.49 0.1611 -0.0325 -0.88 -0.9665 -0.9607 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 N24 mock treatment 0.135 -0.0227 -0.67 0.1543 -0.0393 -1.07 -1.2257 -0.9748 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O01 mock treatment 0.1469 -0.0108 -0.32 0.1673 -0.0263 -0.71 -0.7291 -0.9341 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O02 mock treatment 0.125 -0.0327 -0.96 0.1959 0.00232 0.06 -0.6356 -0.6594 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O03 compound treatment 0.154 -0.00374 -0.11 0.1885 -0.00508 -0.14 -0.1751 -0.9938 1053058 SPBio_000921 COc1cc(OC)c2c(=O)c(O)c(oc2c1)c3ccc(OC)c(OC)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O04 compound treatment 0.1292 -0.0285 -0.84 0.152 -0.0416 -1.13 -1.3903 -0.9894 1003514 SPBio_000922 COc1cc(cc(OC)c1OC)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O05 compound treatment 0.1615 0.00376 0.11 0.5681 0.375 10.16 7.2604 0.7148 3055171 SPBio_000923 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)C2C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O06 compound treatment 0.1415 -0.0162 -0.48 0.2156 0.022 0.6 0.0849 0.1111 2060483 SPBio_000924 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O07 compound treatment 0.1799 0.0222 0.65 0.3019 0.108 2.94 2.5377 0.8433 2069289 SPBio_000925 CC(=O)Oc1cc2c(CC3OC34[C@@]2(C)CC[C@@]5(C)C6C[C@@](C)(CC[C@]6(C)CC[C@]45C)C(=O)O)c(C)c1OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O08 compound treatment 0.8218 0.664 19.51 1.3004 1.11 30.02 35.0214 0.9782 3078273 SPBio_000926 COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O09 compound treatment 0.343 0.185 5.44 0.5466 0.353 9.57 10.6187 0.9642 3198322 SPBio_000927 CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co+]486(C[C@H]%10OC([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)N%13=CN(C%14O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)C(C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C5CCC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O10 compound treatment 0.1347 -0.023 -0.68 0.2859 0.0923 2.5 1.2918 0.498 112 SPBio_000928 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O11 compound treatment 0.9733 0.816 23.96 1.756 1.56 42.37 46.9059 0.9636 1538 SPBio_000929 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O12 compound treatment 0.128 -0.0297 -0.87 0.1802 -0.0134 -0.36 -0.8744 -0.9242 3198325 SPBio_000930 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(O)cc3o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O13 compound treatment 0.1681 0.0104 0.3 0.1762 -0.0174 -0.47 -0.118 -0.2104 1343 SPBio_000931 COC1=CC(C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)C([C@@]34C)[C@@]2(C)C1=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O14 compound treatment 0.2037 0.046 1.35 0.3396 0.146 3.96 3.7551 0.8975 2080198 SPBio_000932 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O15 compound treatment 0.1408 -0.0169 -0.5 0.1829 -0.0107 -0.29 -0.5567 -0.9668 2069234 SPBio_000933 CN1CCc2cc3OCOc3cc2[C@H]1C4OC(=O)c5c6OCOc6ccc45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O16 compound treatment 0.1981 0.0404 1.19 0.2906 0.097 2.63 2.6991 0.9352 1353 SPBio_000934 COC(=O)/C(=C/1\OC(=O)C(C1=O)c2ccccc2)/c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O17 compound treatment 0.149 -0.00874 -0.26 0.1193 -0.0743 -2.01 -1.606 -0.7909 3078269 SPBio_000935 OCC(O)CC(O)CCCCCCCCCCCC=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O18 compound treatment 0.2664 0.109 3.19 0.3596 0.166 4.5 5.4412 0.9858 2060168 SPBio_000936 C/C(=C/CC1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)/C=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O19 compound treatment 0.1687 0.011 0.32 0.2179 0.0243 0.66 0.6941 0.9456 1000122 SPBio_000937 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O20 compound treatment 0.4199 0.262 7.7 0.8081 0.615 16.67 17.2311 0.9385 1576 SPBio_000938 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O21 compound treatment 0.1432 -0.0145 -0.43 0.1408 -0.0528 -1.43 -1.3142 -0.8798 1601 SPBio_000939 COc1c(OC)c2ccc(=O)oc2c3ccoc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O22 compound treatment 0.1498 -0.00794 -0.23 0.176 -0.0176 -0.48 -0.5021 -0.946 994 SPBio_000940 N[C@@H](CCONC(=N)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O23 mock treatment 0.1421 -0.0156 -0.46 0.1639 -0.0297 -0.8 -0.8941 -0.9647 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 O24 mock treatment 0.1452 -0.0125 -0.37 0.2012 0.00762 0.21 -0.1143 -0.2706 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P01 mock treatment 0.1627 0.00496 0.15 0.1839 -0.00968 -0.26 -0.0826 -0.2751 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P02 mock treatment 0.1537 -0.00404 -0.12 0.1725 -0.0211 -0.57 -0.4882 -0.8362 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P03 compound treatment 0.1515 -0.00624 -0.18 0.1529 -0.0407 -1.1 -0.9097 -0.8135 1000112 SPBio_000941 CC(=O)O[C@H]1[C@@H](O)C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P04 compound treatment 0.3514 0.194 5.69 0.8336 0.64 17.36 16.2971 0.8922 1000129 SPBio_000942 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P05 compound treatment 0.2687 0.111 3.26 0.3514 0.158 4.28 5.3317 0.991 1000045 SPBio_000943 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P06 compound treatment 0.3714 0.214 6.28 0.4395 0.246 6.67 9.1548 0.9995 1004 SPBio_000944 Oc1ccc2c(=O)cc(oc2c1O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P07 compound treatment 0.1588 0.00106 0.03 0.1813 -0.0123 -0.33 -0.2134 -0.6383 1450 SPBio_000945 NCCc1c[nH]c2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P08 compound treatment 0.151 -0.00674 -0.2 0.2424 0.0488 1.32 0.7962 0.5947 922 SPBio_000946 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P09 compound treatment 0.1691 0.0114 0.33 0.2198 0.0262 0.71 0.7389 0.9405 1586 SPBio_000947 NCCCCNCCCN 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P10 compound treatment 0.4237 0.266 7.81 0.858 0.664 18.02 18.267 0.93 1106 SPBio_000948 CCC(=O)c1c(O)cc(O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P11 compound treatment 0.1714 0.0137 0.4 0.4025 0.209 5.67 4.2903 0.7553 831758 SPBio_000949 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P12 compound treatment 0.1565 -0.00124 -0.04 0.1973 0.00372 0.1 0.0456 0.4248 1533 SPBio_000950 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P13 compound treatment 0.1813 0.0236 0.69 0.1991 0.00552 0.15 0.5953 0.8407 1898 SPBio_000951 OC(=O)CC[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P14 compound treatment 0.1461 -0.0116 -0.34 0.1703 -0.0233 -0.63 -0.6882 -0.9586 1209 SPBio_000952 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P15 compound treatment 0.1872 0.0295 0.87 0.2091 0.0155 0.42 0.9097 0.9452 1089854 SPBio_000953 Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P16 compound treatment 0.1624 0.00466 0.14 0.1764 -0.0172 -0.47 -0.2326 -0.4791 1152 SPBio_000954 CN(C)CCN(Cc1ccccc1)c2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P17 compound treatment 0.1439 -0.0138 -0.41 0.1926 -9.76E-4 -0.03 -0.3063 -0.7516 1001531 SPBio_000955 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P18 compound treatment 0.1308 -0.0269 -0.79 0.1647 -0.0289 -0.78 -1.1135 -1.0 3044756 SPBio_000956 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P19 compound treatment 0.1505 -0.00724 -0.21 0.1611 -0.0325 -0.88 -0.7733 -0.8534 831 SPBio_000957 Nc1nccs1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P20 compound treatment 0.1958 0.0381 1.12 0.2779 0.0843 2.29 2.4077 0.9458 1000123 SPBio_000958 CC(=O)OCC(=O)[C@@]1(O)[C@@H](CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P21 compound treatment 0.13 -0.0277 -0.82 0.1604 -0.0332 -0.9 -1.2126 -0.9988 1249 SPBio_000959 C[N+](C)(C)CC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P22 compound treatment 0.1535 -0.00424 -0.12 0.1829 -0.0107 -0.29 -0.2929 -0.9291 1200 SPBio_000960 NC1C[C@H]1c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P23 mock treatment 0.1467 -0.011 -0.32 0.1475 -0.0461 -1.25 -1.113 -0.8621 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2160 P24 mock treatment 0.1476 -0.0101 -0.3 0.1423 -0.0513 -1.39 -1.194 -0.8396 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A01 mock treatment 0.1382 -7.62E-4 -0.02 0.152 0.0101 0.27 0.1782 0.6472 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A02 mock treatment 0.1378 -0.00116 -0.03 0.1602 0.0183 0.5 0.3272 0.6569 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A03 compound treatment 0.1383 -6.62E-4 -0.02 0.142 1.19E-4 0.0 -0.0115 -0.5822 1002 SPBio_000961 CN(C)CCOC(c1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A04 compound treatment 0.1361 -0.00286 -0.08 0.1571 0.0152 0.41 0.2324 0.5517 778 SPBio_000962 Oc1c(I)cc(I)c2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A05 compound treatment 0.1524 0.0134 0.39 0.1583 0.0164 0.45 0.594 0.9982 979 SPBio_000963 S=C1CC=CC=N1O[Zn]On2ccccc2=S 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A06 compound treatment 0.1138 -0.0252 -0.74 0.1221 -0.0198 -0.54 -0.9021 -0.9876 1244 SPBio_000964 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A07 compound treatment 0.1343 -0.00466 -0.14 0.1418 -8.12E-5 0.0 -0.0984 -0.7184 1216 SPBio_000965 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2C[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A08 compound treatment 0.1508 0.0118 0.35 0.1407 -0.00118 -0.03 0.2233 0.6393 890 SPBio_000966 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A09 compound treatment 0.1507 0.0117 0.34 0.2167 0.0748 2.03 1.6787 0.8156 3177385 SPBio_000967 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A10 compound treatment 0.1315 -0.00746 -0.22 0.1345 -0.00738 -0.2 -0.2966 -0.999 1406 SPBio_000968 NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A11 compound treatment 0.1395 5.38E-4 0.02 0.1307 -0.0112 -0.3 -0.2033 -0.6694 858 SPBio_000969 OCC(O)CN1CCN(CC1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A12 compound treatment 0.1093 -0.0297 -0.87 0.1582 0.0163 0.44 -0.3033 -0.3103 1123 SPBio_000970 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A13 compound treatment 1.0092 0.87 25.57 1.4134 1.27 34.48 42.4631 0.9892 827 SPBio_000971 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A14 compound treatment 0.1991 0.0601 1.77 0.1934 0.0515 1.4 2.2373 0.9932 3173466 SPBio_000972 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A15 compound treatment 0.1277 -0.0113 -0.33 0.1293 -0.0126 -0.34 -0.4752 -0.9999 770 SPBio_000973 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A16 compound treatment 0.1492 0.0102 0.3 0.1435 0.00162 0.04 0.2437 0.8018 1077 SPBio_000974 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A17 compound treatment 0.1299 -0.00906 -0.27 0.135 -0.00688 -0.19 -0.3202 -0.9849 950 SPBio_000975 Oc1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A18 compound treatment 0.0743 -0.0647 -1.9 0.0957 -0.0462 -1.25 -2.229 -0.9796 814 SPBio_000976 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A19 compound treatment 0.1485 0.00954 0.28 0.1727 0.0308 0.84 0.7892 0.8952 776 SPBio_000977 NNc1nncc2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A20 compound treatment 0.1561 0.0171 0.5 0.1194 -0.0225 -0.61 -0.0751 -0.095 3173600 SPBio_000978 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A21 compound treatment 0.4164 0.277 8.15 0.6126 0.471 12.77 14.7908 0.9765 2797 SPBio_000979 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A22 compound treatment 0.1335 -0.00546 -0.16 0.1284 -0.0135 -0.37 -0.372 -0.9317 404 SPBio_000980 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A23 mock treatment 0.1431 0.00414 0.12 0.1407 -0.00118 -0.03 0.0633 0.5036 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 A24 mock treatment 0.1439 0.00494 0.15 0.14 -0.00188 -0.05 0.0665 0.4324 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B01 mock treatment 0.1315 -0.00746 -0.22 0.1535 0.0116 0.32 0.0678 0.1766 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B02 mock treatment 0.1289 -0.0101 -0.3 0.1483 0.00642 0.17 -0.0859 -0.2505 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B03 compound treatment 0.1539 0.0149 0.44 0.1343 -0.00758 -0.21 0.1649 0.3403 1008060 SPBio_000981 C1CCc2nnnn2CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B04 compound treatment 0.1312 -0.00776 -0.23 0.1269 -0.015 -0.41 -0.4486 -0.9627 1086 SPBio_000982 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B05 compound treatment 0.1108 -0.0282 -0.83 0.1242 -0.0177 -0.48 -0.9241 -0.9664 1221 SPBio_000983 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B06 compound treatment 0.1043 -0.0347 -1.02 0.1069 -0.035 -0.95 -1.3909 -0.9994 1184 SPBio_000984 Nc1ncnc2n(cnc12)C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B07 compound treatment 0.1273 -0.0117 -0.34 0.1282 -0.0137 -0.37 -0.5047 -0.9992 1058 SPBio_000985 C[C@@]12CCC3C(CCC4=Cc5oncc5C[C@]34C)C2CC[C@@]1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B08 compound treatment 0.1326 -0.00636 -0.19 0.1358 -0.00608 -0.16 -0.2488 -0.9981 1434 SPBio_000986 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B09 compound treatment 0.1565 0.0175 0.52 0.176 0.0341 0.93 1.0186 0.9618 1302 SPBio_000987 CC(C)CC1N2C(=O)[C@](NC(=O)C3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(OC2(O)[C@@H]7CCCN7C1=O)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B10 compound treatment 0.127 -0.012 -0.35 0.1344 -0.00748 -0.2 -0.392 -0.9659 965 SPBio_000988 C(C1=NCCN1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B11 compound treatment 0.7825 0.644 18.91 1.0004 0.859 23.28 29.8333 0.9947 2060103 SPBio_000989 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1CC=C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B12 compound treatment 0.1334 -0.00556 -0.16 0.1348 -0.00708 -0.19 -0.2514 -0.9968 865 SPBio_000990 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B13 compound treatment 0.1496 0.0106 0.31 0.1621 0.0202 0.55 0.6087 0.9645 3045298 SPBio_000991 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B14 compound treatment 0.1077 -0.0313 -0.92 0.1156 -0.0263 -0.71 -1.1535 -0.9921 1487 SPBio_000992 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B15 compound treatment 0.125 -0.014 -0.41 0.1183 -0.0236 -0.64 -0.7423 -0.977 1412 SPBio_000993 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B16 compound treatment 0.1097 -0.0293 -0.86 0.1247 -0.0172 -0.47 -0.9374 -0.9586 1322 SPBio_000994 COc1cc2ccc(=O)oc2cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B17 compound treatment 0.13 -0.00896 -0.26 0.1412 -6.81E-4 -0.02 -0.1993 -0.7549 3198425 SPBio_000995 CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B18 compound treatment 0.1357 -0.00326 -0.1 0.1139 -0.028 -0.76 -0.6044 -0.7901 1227 SPBio_000996 NCCCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B19 compound treatment 0.134 -0.00496 -0.15 0.1173 -0.0246 -0.67 -0.5745 -0.8419 775 SPBio_000997 NCC(O)CC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B20 compound treatment 0.1372 -0.00176 -0.05 0.1174 -0.0245 -0.66 -0.5061 -0.7599 142 SPBio_000998 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B21 compound treatment 0.1172 -0.0218 -0.64 0.0957 -0.0462 -1.25 -1.3377 -0.9513 2069268 SPBio_000999 CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B22 compound treatment 0.1329 -0.00606 -0.18 0.1231 -0.0188 -0.51 -0.4861 -0.9009 198 SPBio_001000 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B23 mock treatment 0.1454 0.00644 0.19 0.1269 -0.015 -0.41 -0.1536 -0.3427 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 B24 mock treatment 0.1343 -0.00466 -0.14 0.122 -0.0199 -0.54 -0.4781 -0.8594 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C01 mock treatment 0.1439 0.00494 0.15 0.1296 -0.0123 -0.33 -0.1329 -0.3659 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C02 mock treatment 0.1441 0.00514 0.15 0.1409 -9.81E-4 -0.03 0.0879 0.5736 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C03 compound treatment 0.154 0.015 0.44 0.2206 0.0787 2.13 1.822 0.8357 1370 SPBio_001001 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C04 compound treatment 0.144 0.00504 0.15 0.1319 -0.00998 -0.27 -0.0868 -0.2812 888 SPBio_001002 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C05 compound treatment 0.1629 0.0239 0.7 0.1505 0.00862 0.23 0.6626 0.894 1301 SPBio_001003 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C06 compound treatment 0.14 0.00104 0.03 0.1381 -0.00378 -0.1 -0.051 -0.4763 1362 SPBio_001004 COc1c2occc2cc3ccc(=O)oc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C07 compound treatment 0.1152 -0.0238 -0.7 0.1094 -0.0325 -0.88 -1.1166 -0.9934 1468 SPBio_001005 CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C08 compound treatment 0.1367 -0.00226 -0.07 0.1319 -0.00998 -0.27 -0.2384 -0.8553 82 SPBio_001006 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C09 compound treatment 0.1471 0.00814 0.24 0.1858 0.0439 1.19 1.0113 0.8324 3177451 SPBio_001007 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C10 compound treatment 0.1247 -0.0143 -0.42 0.1338 -0.00808 -0.22 -0.4513 -0.9543 1083 SPBio_001008 C(C1=NCCN1)c2cccc3ccccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C11 compound treatment 0.1183 -0.0207 -0.61 0.1203 -0.0216 -0.59 -0.8431 -0.9998 793 SPBio_001009 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C12 compound treatment 0.1267 -0.0123 -0.36 0.1435 0.00162 0.04 -0.2237 -0.6164 953 SPBio_001010 C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C13 compound treatment 0.1765 0.0375 1.1 0.2595 0.118 3.19 3.0354 0.8993 826 SPBio_001011 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C14 compound treatment 0.1288 -0.0102 -0.3 0.1382 -0.00368 -0.1 -0.2817 -0.8949 1000108 SPBio_001012 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C15 compound treatment 0.169 0.03 0.88 0.3932 0.251 6.82 5.4436 0.792 905 SPBio_001013 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C16 compound treatment 0.1223 -0.0167 -0.49 0.1223 -0.0196 -0.53 -0.7217 -0.9992 3173081 SPBio_001014 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C17 compound treatment 0.1293 -0.00966 -0.28 0.1302 -0.0117 -0.32 -0.4247 -0.9985 959 SPBio_001015 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C18 compound treatment 0.154 0.015 0.44 0.138 -0.00388 -0.11 0.238 0.524 110 SPBio_001016 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C19 compound treatment 0.1349 -0.00406 -0.12 0.1163 -0.0256 -0.69 -0.575 -0.8168 700 SPBio_001017 CN1C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C20 compound treatment 0.1321 -0.00686 -0.2 0.1174 -0.0245 -0.66 -0.6121 -0.8821 3177386 SPBio_001018 NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C21 compound treatment 0.1354 -0.00356 -0.1 0.117 -0.0249 -0.67 -0.5512 -0.8071 1127 SPBio_001019 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C22 compound treatment 0.1411 0.00214 0.06 0.1159 -0.026 -0.7 -0.4538 -0.6415 1508 SPBio_001020 CSCCC(NC=O)C(=O)NC(C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C23 mock treatment 0.1339 -0.00506 -0.15 0.1159 -0.026 -0.7 -0.6034 -0.8379 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 C24 mock treatment 0.1245 -0.0145 -0.42 0.1314 -0.0105 -0.28 -0.5015 -0.9809 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D01 mock treatment 0.1406 0.00164 0.05 0.1434 0.00152 0.04 0.0631 0.997 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D02 mock treatment 0.1426 0.00364 0.11 0.1307 -0.0112 -0.3 -0.1389 -0.4319 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D03 compound treatment 0.1487 0.00974 0.29 0.1541 0.0122 0.33 0.4366 0.9973 820 SPBio_001021 Oc1ccc(Cl)c2cccnc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D04 compound treatment 0.1444 0.00544 0.16 0.137 -0.00488 -0.13 0.0194 0.0933 861 SPBio_001022 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D05 compound treatment 0.166 0.027 0.79 0.1512 0.00932 0.25 0.7404 0.8882 1451 SPBio_001023 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D06 compound treatment 0.14 0.00104 0.03 0.1292 -0.0127 -0.34 -0.2216 -0.6419 3055445 SPBio_001024 CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D07 compound treatment 0.1396 6.38E-4 0.02 0.1422 3.19E-4 0.01 0.0194 0.9383 1186 SPBio_001025 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D08 compound treatment 0.1405 0.00154 0.05 0.1272 -0.0147 -0.4 -0.2496 -0.6229 3172849 SPBio_001026 CN1CCC[C@H]1c2cccnc2.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D09 compound treatment 0.1286 -0.0104 -0.3 0.139 -0.00288 -0.08 -0.2705 -0.8607 2060478 SPBio_001027 CNc1ccc(cc1)C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)C(=O)OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D10 compound treatment 0.7281 0.589 17.31 1.6903 1.55 41.99 41.9336 0.9232 1087 SPBio_001028 Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D11 compound treatment 0.1363 -0.00266 -0.08 0.1308 -0.0111 -0.3 -0.2678 -0.8624 4480 SPBio_001029 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D12 compound treatment 0.127 -0.012 -0.35 0.1254 -0.0165 -0.45 -0.5646 -0.9929 1190 SPBio_001030 Nc1c2C(O)CCCc2nc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D13 compound treatment 0.1524 0.0134 0.39 0.2142 0.0723 1.96 1.666 0.8327 682 SPBio_001031 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D14 compound treatment 0.1447 0.00574 0.17 0.1567 0.0148 0.4 0.4034 0.9256 1448 SPBio_001032 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D15 compound treatment 0.1255 -0.0135 -0.4 0.1255 -0.0164 -0.44 -0.5938 -0.9983 1446 SPBio_001033 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D16 compound treatment 0.1257 -0.0133 -0.39 0.1323 -0.00958 -0.26 -0.4593 -0.9806 705 SPBio_001034 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D17 compound treatment 0.139 3.75E-5 0.0 0.1291 -0.0128 -0.35 -0.2443 -0.7049 2069333 SPBio_001035 CC[C@H](/C=C/C(C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D18 compound treatment 0.1514 0.0124 0.37 0.1505 0.00862 0.23 0.4237 0.9767 1577 SPBio_001036 OCC(S)CS 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D19 compound treatment 0.131 -0.00796 -0.23 0.1112 -0.0307 -0.83 -0.7538 -0.8721 1088 SPBio_001037 CCN(CC)CCOc1ccc(cc1)/C(=C(\Cl)/c2ccccc2)/c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D20 compound treatment 0.1365 -0.00246 -0.07 0.1311 -0.0108 -0.29 -0.2579 -0.8562 3177322 SPBio_001038 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D21 compound treatment 0.1748 0.0358 1.05 0.1896 0.0477 1.29 1.6596 0.9948 689 SPBio_001039 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D22 compound treatment 0.1358 -0.00316 -0.09 0.1336 -0.00828 -0.22 -0.2245 -0.9237 3174103 SPBio_001040 C/C/1=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D23 mock treatment 0.1441 0.00514 0.15 0.1328 -0.00908 -0.25 -0.0674 -0.2334 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 D24 mock treatment 0.1319 -0.00706 -0.21 0.1356 -0.00628 -0.17 -0.2672 -0.9952 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E01 mock treatment 0.1377 -0.00126 -0.04 0.1455 0.00362 0.1 0.0432 0.4115 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E02 mock treatment 0.1665 0.0275 0.81 0.1609 0.019 0.52 0.9368 0.9764 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E03 compound treatment 0.1507 0.0117 0.34 0.1514 0.00952 0.26 0.4264 0.9898 1265 SPBio_001041 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E04 compound treatment 0.1825 0.0435 1.28 0.227 0.0851 2.31 2.5368 0.9612 1479 SPBio_001042 CC(C)NCC(O)c1ccc(O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E05 compound treatment 0.1494 0.0104 0.31 0.1354 -0.00648 -0.18 0.0925 0.2618 1441 SPBio_001043 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E06 compound treatment 0.1772 0.0382 1.12 0.1375 -0.00438 -0.12 0.7103 0.6288 1009 SPBio_001044 C[N+]1(C)C2CC(CC1C3OC32)OC(=O)[C@@H](CO)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E07 compound treatment 0.1545 0.0155 0.46 0.1603 0.0184 0.5 0.676 0.999 1363 SPBio_001045 CCOC(=O)CCC(=O)O[C@@H]1[C@H](C[C@@H](C)O[C@H]1O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E08 compound treatment 0.1573 0.0183 0.54 0.1977 0.0558 1.51 1.4514 0.9033 1000107 SPBio_001046 CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E09 compound treatment 0.1557 0.0167 0.49 0.1417 -1.81E-4 0.0 0.3442 0.7 727 SPBio_001047 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E10 compound treatment 0.1771 0.0381 1.12 0.164 0.0221 0.6 1.2165 0.9571 879 SPBio_001048 NC[C@H](O)c1ccc(O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E11 compound treatment 0.1479 0.00894 0.26 0.15 0.00812 0.22 0.3414 0.9962 1222 SPBio_001049 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E12 compound treatment 0.16 0.021 0.62 0.1502 0.00832 0.23 0.5966 0.9067 3173462 SPBio_001050 C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E13 compound treatment 0.1425 0.00354 0.1 0.1643 0.0224 0.61 0.5034 0.8161 706 SPBio_001051 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E14 compound treatment 0.1486 0.00964 0.28 0.1606 0.0187 0.51 0.5592 0.962 1169 SPBio_001052 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E15 compound treatment 0.134 -0.00496 -0.15 0.1686 0.0267 0.72 0.4093 0.5537 3177388 SPBio_001053 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E16 compound treatment 0.1411 0.00214 0.06 0.1396 -0.00228 -0.06 7.0E-4 0.0075 1000139 SPBio_001054 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E17 compound treatment 0.1877 0.0487 1.43 0.1558 0.0139 0.38 1.2794 0.864 876 SPBio_001055 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E18 compound treatment 0.2131 0.0741 2.18 0.3076 0.166 4.49 4.7182 0.9447 800 SPBio_001056 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E19 compound treatment 0.153 0.014 0.41 0.1652 0.0233 0.63 0.7388 0.9785 756 SPBio_001057 CCCCCCc1ccc(O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E20 compound treatment 0.146 0.00704 0.21 0.1296 -0.0123 -0.33 -0.0893 -0.2278 1064 SPBio_001058 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E21 compound treatment 0.1585 0.0195 0.57 0.1282 -0.0137 -0.37 0.1435 0.21 1174 SPBio_001059 CN(C)CCCN1c2ccccc2CCc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E22 compound treatment 0.1633 0.0243 0.72 0.1336 -0.00828 -0.22 0.3468 0.4627 2935 SPBio_001060 CC(=O)NCc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E23 mock treatment 0.1479 0.00894 0.26 0.1343 -0.00758 -0.21 0.0403 0.1208 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 E24 mock treatment 0.1424 0.00344 0.1 0.1316 -0.0103 -0.28 -0.1258 -0.424 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F01 mock treatment 0.1419 0.00294 0.09 0.1469 0.00502 0.14 0.1573 0.9758 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F02 mock treatment 0.1394 4.38E-4 0.01 0.1558 0.0139 0.38 0.276 0.7308 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F03 compound treatment 0.1473 0.00834 0.24 0.1557 0.0138 0.37 0.4382 0.9788 1114 SPBio_001061 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F04 compound treatment 0.177 0.038 1.12 0.2257 0.0838 2.27 2.3976 0.9465 957 SPBio_001062 NC(COC(=O)C=[N+]=[N-])C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F05 compound treatment 0.157 0.018 0.53 0.1386 -0.00328 -0.09 0.3118 0.5802 1001638 SPBio_001063 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F06 compound treatment 0.1462 0.00724 0.21 0.1355 -0.00638 -0.17 0.028 0.1021 3054072 SPBio_001064 OC(=O)CCCCCCCCCCCCC1CCC=C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F07 compound treatment 0.1651 0.0261 0.77 0.1436 0.00172 0.05 0.576 0.7487 1337 SPBio_001065 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F08 compound treatment 0.2484 0.109 3.22 0.6029 0.461 12.5 11.1146 0.8609 1020088 SPBio_001066 NNCc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F09 compound treatment 0.1398 8.38E-4 0.02 0.1484 0.00652 0.18 0.1424 0.7978 3173625 SPBio_001067 Nc1nc2n(cnc2c(=O)[nH]1)C3C[C@H](O)[C@@H](CO)O3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F10 compound treatment 0.1384 -5.62E-4 -0.02 0.1497 0.00782 0.21 0.1383 0.65 2508 SPBio_001068 OC(=O)COc1cc(Cl)c(Cl)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F11 compound treatment 0.1648 0.0258 0.76 0.1519 0.01 0.27 0.7289 0.904 1031842 SPBio_001069 CC(=O)Oc1ccc(O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F12 compound treatment 0.1473 0.00834 0.24 0.1356 -0.00628 -0.17 0.0527 0.1768 2477 SPBio_001070 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F13 compound treatment 0.1355 -0.00346 -0.1 0.1344 -0.00748 -0.2 -0.2154 -0.949 894 SPBio_001071 ClCCN(CCCl)P1(=O)NCCCO1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F14 compound treatment 0.1254 -0.0136 -0.4 0.1441 0.00222 0.06 -0.2392 -0.5936 2476 SPBio_001072 CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F15 compound treatment 0.1355 -0.00346 -0.1 0.1407 -0.00118 -0.03 -0.0946 -0.8869 1125 SPBio_001073 CCOC(=O)NNc1nncc2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F16 compound treatment 0.1278 -0.0112 -0.33 0.1402 -0.00168 -0.05 -0.2641 -0.7977 2484 SPBio_001074 COP(=O)(OC)OC=C(Cl)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F17 compound treatment 0.142 0.00304 0.09 0.1551 0.0132 0.36 0.3166 0.857 964 SPBio_001075 CN(C)N=Nc1[nH]cnc1C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F18 compound treatment 0.1504 0.0114 0.34 0.1515 0.00962 0.26 0.4221 0.9922 2487 SPBio_001076 CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F19 compound treatment 0.1594 0.0204 0.6 0.1307 -0.0112 -0.3 0.2102 0.3124 1480 SPBio_001077 Clc1ccc2oc(=O)[nH]c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F20 compound treatment 0.1441 0.00514 0.15 0.1256 -0.0163 -0.44 -0.2055 -0.4404 2496 SPBio_001078 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F21 compound treatment 0.1281 -0.0109 -0.32 0.1221 -0.0198 -0.54 -0.605 -0.9692 2060468 SPBio_001079 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F22 compound treatment 0.1412 0.00224 0.07 0.123 -0.0189 -0.51 -0.3156 -0.6113 2523 SPBio_001080 CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F23 mock treatment 0.1411 0.00214 0.06 0.1353 -0.00658 -0.18 -0.0818 -0.4323 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 F24 mock treatment 0.1574 0.0184 0.54 0.1224 -0.0195 -0.53 0.0094 0.0125 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G01 mock treatment 0.1301 -0.00886 -0.26 0.1473 0.00542 0.15 -0.0802 -0.2682 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G02 mock treatment 0.1293 -0.00966 -0.28 0.1378 -0.00408 -0.11 -0.279 -0.9157 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G03 compound treatment 0.1328 -0.00616 -0.18 0.1369 -0.00498 -0.14 -0.2235 -0.9896 915 SPBio_001081 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G04 compound treatment 0.1354 -0.00356 -0.1 0.1383 -0.00358 -0.1 -0.1427 -0.9993 2060472 SPBio_001082 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G05 compound treatment 0.1683 0.0293 0.86 0.1374 -0.00448 -0.12 0.5235 0.6015 3173092 SPBio_001083 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[nH]c2c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G06 compound treatment 0.1538 0.0148 0.44 0.1556 0.0137 0.37 0.5713 0.9969 815 SPBio_001084 CCN(CC)C(=O)c1cccc(C)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G07 compound treatment 0.28 0.141 4.14 0.3738 0.232 6.29 7.3776 0.9795 3174481 SPBio_001085 CNC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G08 compound treatment 0.1336 -0.00536 -0.16 0.1909 0.049 1.33 0.8286 0.619 772 SPBio_001086 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G09 compound treatment 0.1427 0.00374 0.11 0.1784 0.0365 0.99 0.778 0.7807 803 SPBio_001087 CCc1cc(ccn1)C(=S)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G10 compound treatment 0.1595 0.0205 0.6 0.1381 -0.00378 -0.1 0.3541 0.5786 904 SPBio_001088 NC(=O)CN1CCCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G11 compound treatment 0.141 0.00204 0.06 0.1463 0.00442 0.12 0.1271 0.9486 1150 SPBio_001089 OC(=O)CCCCCCCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G12 compound treatment 0.1326 -0.00636 -0.19 0.1635 0.0216 0.59 0.2824 0.4589 1111 SPBio_001090 CCC(C)C1NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G13 compound treatment 0.132 -0.00696 -0.2 0.142 1.19E-4 0.0 -0.1424 -0.6959 790 SPBio_001091 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G14 compound treatment 0.1425 0.00354 0.1 0.1709 0.029 0.79 0.63 0.7936 1000054 SPBio_001092 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C4CCCN4C(=O)C(Cc5ccccc5)NC1=O)C(C)C)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G15 compound treatment 0.1245 -0.0145 -0.42 0.1574 0.0155 0.42 -0.0028 -0.0048 809 SPBio_001093 CNCCC=C1c2ccccc2CCc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G16 compound treatment 0.1659 0.0269 0.79 0.2604 0.119 3.21 2.8325 0.8557 464 SPBio_001094 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G17 compound treatment 0.1377 -0.00126 -0.04 0.1703 0.0284 0.77 0.5188 0.6723 1181 SPBio_001095 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G18 compound treatment 0.1377 -0.00126 -0.04 0.1612 0.0193 0.52 0.3443 0.6554 1257 SPBio_001096 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G19 compound treatment 0.1458 0.00684 0.2 0.2638 0.122 3.31 2.4801 0.7487 948 SPBio_001097 O=C1C(C(=O)c2ccccc12)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G20 compound treatment 0.1718 0.0328 0.96 0.1722 0.0303 0.82 1.2636 0.9968 3046211 SPBio_001098 CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](OC4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G21 compound treatment 0.1296 -0.00936 -0.28 0.2004 0.0585 1.59 0.9277 0.576 3174102 SPBio_001099 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G22 compound treatment 0.1665 0.0275 0.81 0.129 -0.0129 -0.35 0.325 0.3689 900 SPBio_001100 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G23 mock treatment 0.1423 0.00334 0.1 0.1408 -0.00108 -0.03 0.0486 0.4749 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 G24 mock treatment 0.1197 -0.0193 -0.57 0.1683 0.0264 0.72 0.1065 0.1166 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H01 mock treatment 0.1494 0.0104 0.31 0.1711 0.0292 0.79 0.7772 0.9146 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H02 mock treatment 0.1294 -0.00956 -0.28 0.1467 0.00482 0.13 -0.1062 -0.3429 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H03 compound treatment 0.1657 0.0267 0.79 0.1444 0.00252 0.07 0.6038 0.7657 1104 SPBio_001101 C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H04 compound treatment 0.1385 -4.62E-4 -0.01 0.1255 -0.0164 -0.44 -0.3238 -0.7284 2529 SPBio_001102 COP(=S)(OC)Oc1ccc(SC)c(C)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H05 compound treatment 0.1447 0.00574 0.17 0.1669 0.025 0.68 0.599 0.8567 1430 SPBio_001103 CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H06 compound treatment 0.1468 0.00784 0.23 0.1403 -0.00158 -0.04 0.1325 0.5657 2531 SPBio_001104 CNC(=O)Oc1ccccc1OC(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H07 compound treatment 0.1398 8.38E-4 0.02 0.1405 -0.00138 -0.04 -0.0091 -0.2028 1409 SPBio_001105 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H08 compound treatment 0.1307 -0.00826 -0.24 0.1539 0.012 0.33 0.0588 0.1448 2533 SPBio_001106 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H09 compound treatment 0.1239 -0.0151 -0.44 0.1656 0.0237 0.64 0.1419 0.1818 1587 SPBio_001107 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H10 compound treatment 0.3459 0.207 6.08 0.7641 0.622 16.88 16.2315 0.9049 3177463 SPBio_001108 CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H11 compound treatment 0.1331 -0.00586 -0.17 0.147 0.00512 0.14 -0.0236 -0.1068 745 SPBio_001109 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H12 compound treatment 0.1239 -0.0151 -0.44 0.1423 4.19E-4 0.01 -0.3049 -0.6887 835 SPBio_001110 CC(=O)OC1CN2CCC1CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H13 compound treatment 0.1158 -0.0232 -0.68 0.1352 -0.00668 -0.18 -0.6093 -0.8652 436 SPBio_001111 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H14 compound treatment 0.114 -0.025 -0.73 0.1257 -0.0162 -0.44 -0.8289 -0.9699 4164 SPBio_001112 CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H15 compound treatment 0.1231 -0.0159 -0.47 0.1532 0.0113 0.31 -0.1125 -0.2015 1575 SPBio_001113 CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H16 compound treatment 0.1177 -0.0213 -0.62 0.1423 4.19E-4 0.01 -0.4337 -0.6941 2060327 SPBio_001114 COc1cc2CCN(C)[C@H]3Oc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H17 compound treatment 0.2149 0.0759 2.23 0.3002 0.158 4.29 4.6137 0.9535 3055248 SPBio_001115 C=CC(C1=CC(=O)C=CC1=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H18 compound treatment 0.1241 -0.0149 -0.44 0.127 -0.0149 -0.4 -0.5941 -0.9992 1522 SPBio_001116 CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H19 compound treatment 0.1374 -0.00156 -0.05 0.1337 -0.00818 -0.22 -0.1894 -0.8357 729 SPBio_001117 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H20 compound treatment 0.1496 0.0106 0.31 0.1491 0.00722 0.2 0.3594 0.9746 3177316 SPBio_001118 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H21 compound treatment 0.1476 0.00864 0.25 0.1466 0.00472 0.13 0.2699 0.9498 1113841 SPBio_001119 Oc1ccc2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H22 compound treatment 0.1356 -0.00336 -0.1 0.138 -0.00388 -0.11 -0.1443 -0.9995 3063989 SPBio_001120 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]42OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]4[C@@H]5O[C@@]51C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H23 mock treatment 0.1411 0.00214 0.06 0.1349 -0.00698 -0.19 -0.0895 -0.4485 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 H24 mock treatment 0.1575 0.0185 0.54 0.1353 -0.00658 -0.18 0.2589 0.4517 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I01 mock treatment 0.1569 0.0179 0.53 0.1362 -0.00568 -0.15 0.2637 0.4803 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I02 mock treatment 0.1503 0.0113 0.33 0.142 1.19E-4 0.0 0.2378 0.7139 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I03 compound treatment 0.1491 0.0101 0.3 0.1319 -0.00998 -0.27 0.0192 0.0477 969 SPBio_001121 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I04 compound treatment 0.1363 -0.00266 -0.08 0.1195 -0.0224 -0.61 -0.4845 -0.7917 2558 SPBio_001122 c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I05 compound treatment 0.1598 0.0208 0.61 0.1498 0.00792 0.21 0.5847 0.9013 3174228 SPBio_001123 CN[C@H]1C(O)C(O)C(CO)OC1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)OC(C)[C@]2(O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I06 compound treatment 0.1546 0.0156 0.46 0.1559 0.014 0.38 0.5937 0.9956 1009654 SPBio_001124 COc1ccc(cc1OC)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I07 compound treatment 0.1254 -0.0136 -0.4 0.1357 -0.00618 -0.17 -0.4003 -0.926 1224 SPBio_001125 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1OC(=O)CCC5CCCC5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I08 compound treatment 0.1577 0.0187 0.55 0.1554 0.0135 0.37 0.6485 0.9805 1012 SPBio_001126 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I09 compound treatment 0.1668 0.0278 0.82 0.1606 0.0187 0.51 0.9373 0.9737 1139 SPBio_001127 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@]1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I10 compound treatment 1.0782 0.939 27.59 1.1743 1.03 28.0 39.3112 1.0 3172974 SPBio_001128 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I11 compound treatment 0.1599 0.0209 0.62 0.1652 0.0233 0.63 0.8822 0.9999 1188 SPBio_001129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I12 compound treatment 0.1638 0.0248 0.73 0.1785 0.0366 0.99 1.2182 0.9885 1206 SPBio_001130 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I13 compound treatment 0.1548 0.0158 0.47 0.164 0.0221 0.6 0.7532 0.9921 1215 SPBio_001131 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I14 compound treatment 0.2325 0.0935 2.75 0.3348 0.193 5.23 5.6429 0.9548 3078331 SPBio_001132 OC(=O)c1cccc(O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I15 compound treatment 0.1373 -0.00166 -0.05 0.1674 0.0255 0.69 0.4548 0.6556 1219 SPBio_001133 CC[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I16 compound treatment 0.1468 0.00784 0.23 0.1383 -0.00358 -0.1 0.0941 0.3767 810 SPBio_001134 CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I17 compound treatment 0.1409 0.00194 0.06 0.1267 -0.0152 -0.41 -0.2509 -0.6036 838 SPBio_001135 COc1ccc(C(=O)c2ccccc2)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I18 compound treatment 0.1496 0.0106 0.31 0.132 -0.00988 -0.27 0.0315 0.0765 704 SPBio_001136 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I19 compound treatment 0.1643 0.0253 0.74 0.2606 0.119 3.22 2.8031 0.8482 3273 SPBio_001137 NNCCc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I20 compound treatment 0.1451 0.00614 0.18 0.1435 0.00162 0.04 0.1585 0.8543 1585 SPBio_001138 CC(C)c1ccc(C)c2ccc(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I21 compound treatment 0.1448 0.00584 0.17 0.1282 -0.0137 -0.37 -0.1411 -0.3452 1131 SPBio_001139 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I22 compound treatment 0.1527 0.0137 0.4 0.1303 -0.0116 -0.31 0.0633 0.1238 1000377 SPBio_001140 CC(C)c1nc(nc(c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2ccc(F)cc2)N(C)S(=O)(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I23 mock treatment 0.1359 -0.00306 -0.09 0.1341 -0.00778 -0.21 -0.2128 -0.9278 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 I24 mock treatment 0.1332 -0.00576 -0.17 0.1369 -0.00498 -0.14 -0.2152 -0.9937 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J01 mock treatment 0.1682 0.0292 0.86 0.1526 0.0107 0.29 0.813 0.8965 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J02 mock treatment 0.133 -0.00596 -0.18 0.138 -0.00388 -0.11 -0.1983 -0.9703 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J03 compound treatment 0.1488 0.00984 0.29 0.1462 0.00432 0.12 0.2872 0.9209 1000134 SPBio_001141 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J04 compound treatment 0.1284 -0.0106 -0.31 0.1264 -0.0155 -0.42 -0.5163 -0.9889 1000093 SPBio_001142 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J05 compound treatment 1.8772 1.74 51.07 1.6788 1.54 41.68 65.585 0.9949 1113 SPBio_001143 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J06 compound treatment 0.1364 -0.00256 -0.08 0.1389 -0.00298 -0.08 -0.1104 -0.9994 2141064 SPBio_001144 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J07 compound treatment 0.1953 0.0563 1.66 0.4043 0.262 7.12 6.2029 0.8489 3055370 SPBio_001145 COC(=O)c1c(C)c2Oc3c(Cl)c(OC(=O)C)c(Cl)c(C)c3C(=O)Oc2cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J08 compound treatment 0.1543 0.0153 0.45 0.1454 0.00352 0.1 0.3861 0.8383 3079387 SPBio_001146 CN(/C=N/c1ccc(C)cc1C)/C=N/c2ccc(C)cc2C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J09 compound treatment 0.1447 0.00574 0.17 0.1372 -0.00468 -0.13 0.0294 0.1394 2069224 SPBio_001147 COc1ccc(cc1)c2c(O)c3cc4CCC(C)(C)Oc4c(CC=C(C)C)c3oc2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J10 compound treatment 0.1383 -6.62E-4 -0.02 0.1351 -0.00678 -0.18 -0.1438 -0.7776 3177525 SPBio_001148 NCCCC(N)C(=O)O.OC(=O)CCC(=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J11 compound treatment 0.1335 -0.00546 -0.16 0.1569 0.015 0.41 0.1745 0.3987 2060359 SPBio_001149 COc1ccc(cc1)c2c(O)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J12 compound treatment 0.1348 -0.00416 -0.12 0.1219 -0.02 -0.54 -0.4697 -0.8454 885 SPBio_001150 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J13 compound treatment 0.1685 0.0295 0.87 0.169 0.0271 0.74 1.1337 0.9966 2060346 SPBio_001151 CC(=O)Oc1cc2c(CC=C3[C@@]2(C)CC[C@@]4(C)C5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O)c(C)c1OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J14 compound treatment 0.1096 -0.0294 -0.86 0.0988 -0.0431 -1.17 -1.4362 -0.9889 3046390 SPBio_001152 CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J15 compound treatment 0.3215 0.183 5.36 0.5595 0.418 11.33 11.8009 0.9417 2060444 SPBio_001153 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cccc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J16 compound treatment 0.1169 -0.0221 -0.65 0.0901 -0.0518 -1.4 -1.4514 -0.9383 3198427 SPBio_001154 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J17 compound treatment 0.1415 0.00254 0.07 0.1325 -0.00938 -0.25 -0.1272 -0.4797 2060377 SPBio_001155 COc1c(ccc2OC(C)(C)CCc12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J18 compound treatment 0.1392 2.38E-4 0.01 0.1444 0.00252 0.07 0.0532 0.7753 1072288 SPBio_001156 CC(=C)C1CNC(C1CC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J19 compound treatment 0.1276 -0.0114 -0.33 0.1298 -0.0121 -0.33 -0.4677 -1.0 2060190 SPBio_001157 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4C(=O)[C@@H](OC(=O)C)[C@]23C)OC(=O)C)O[C@@]61CCC(C)CO6 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J20 compound treatment 0.1532 0.0142 0.42 0.1382 -0.00368 -0.1 0.2252 0.5236 3198428 SPBio_001158 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](CC3CCCCC32)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J21 compound treatment 0.1538 0.0148 0.44 0.4249 0.283 7.68 5.7358 0.7461 1312 SPBio_001159 C[As](=O)(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J22 compound treatment 0.1266 -0.0124 -0.36 0.1285 -0.0134 -0.36 -0.5134 -1.0 1078453 SPBio_001160 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J23 mock treatment 0.1375 -0.00146 -0.04 0.1289 -0.013 -0.35 -0.2793 -0.7876 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 J24 mock treatment 0.1282 -0.0108 -0.32 0.141 -8.81E-4 -0.02 -0.2405 -0.7584 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K01 mock treatment 0.1345 -0.00446 -0.13 0.1564 0.0145 0.39 0.1857 0.4475 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K02 mock treatment 0.1497 0.0107 0.32 0.145 0.00312 0.08 0.2829 0.8661 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K03 compound treatment 0.1325 -0.00646 -0.19 0.1296 -0.0123 -0.33 -0.3698 -0.9645 1024 SPBio_001161 c1ccc2c(c1)sc3ccccc32 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K04 compound treatment 0.1268 -0.0122 -0.36 0.1477 0.00582 0.16 -0.1411 -0.3612 2566 SPBio_001162 CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K05 compound treatment 0.1524 0.0134 0.39 0.1501 0.00822 0.22 0.4368 0.9634 1518 SPBio_001163 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K06 compound treatment 0.1587 0.0197 0.58 0.1333 -0.00858 -0.23 0.2455 0.3929 3198423 SPBio_001164 CO/N=C/1\CN(CC1CN)c2nc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K07 compound treatment 0.1435 0.00454 0.13 0.1654 0.0235 0.64 0.5453 0.8368 1240 SPBio_001165 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K08 compound treatment 0.1369 -0.00206 -0.06 0.1709 0.029 0.79 0.5137 0.6507 2060461 SPBio_001166 COc1ccc(C2COc3c(OC)c(O)ccc3C2)c(OC)c1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K09 compound treatment 0.1565 0.0175 0.52 0.1673 0.0254 0.69 0.8518 0.9897 1176 SPBio_001167 CC[C@@H](CO)NCCN[C@@H](CC)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K10 compound treatment 0.213 0.074 2.18 0.258 0.116 3.15 3.7649 0.9837 2560 SPBio_001168 Cc1ccc2cc3c(ccc4ccccc43)c5CCc1c52 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K11 compound treatment 0.1731 0.0341 1.0 0.166 0.0241 0.65 1.1717 0.9786 3043753 SPBio_001169 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K12 compound treatment 0.1599 0.0209 0.62 0.1809 0.039 1.06 1.1832 0.9667 2060305 SPBio_001170 CCCCC[C@H](CC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K13 compound treatment 1.467 1.33 39.02 1.862 1.72 46.65 60.5766 0.9961 1000104 SPBio_001171 Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K14 compound treatment 0.1687 0.0297 0.87 0.138 -0.00388 -0.11 0.5433 0.6174 1661997 SPBio_001172 CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K15 compound treatment 0.1411 0.00214 0.06 0.1638 0.0219 0.59 0.4647 0.7775 747 SPBio_001173 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K16 compound treatment 0.1983 0.0593 1.74 0.1368 -0.00508 -0.14 1.1353 0.6492 796 SPBio_001174 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K17 compound treatment 0.1465 0.00754 0.22 0.1495 0.00762 0.21 0.3027 0.9994 996 SPBio_001175 NCCc1cc(O)c(O)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K18 compound treatment 0.1323 -0.00666 -0.2 0.1481 0.00622 0.17 -0.0192 -0.0741 3173859 SPBio_001176 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(CC5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K19 compound treatment 0.137 -0.00196 -0.06 0.1299 -0.012 -0.32 -0.2705 -0.8198 958 SPBio_001177 NC(=O)NC(=O)Cc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K20 compound treatment 0.1108 -0.0282 -0.83 0.1066 -0.0353 -0.96 -1.2617 -0.9974 1324 SPBio_001178 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K21 compound treatment 0.1317 -0.00726 -0.21 0.1297 -0.0122 -0.33 -0.3845 -0.9776 881 SPBio_001179 CC12C[C@H](O)C3C(CCC4=CC(=O)CCC34C)C2CC[C@]1(O)C(=O)COP(=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K22 compound treatment 0.113 -0.026 -0.76 0.1163 -0.0256 -0.69 -1.0299 -0.9989 1000411 SPBio_001180 CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K23 mock treatment 0.1321 -0.00686 -0.2 0.1423 4.19E-4 0.01 -0.1345 -0.6662 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 K24 mock treatment 0.1366 -0.00236 -0.07 0.1542 0.0123 0.33 0.1872 0.5485 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L01 mock treatment 0.1461 0.00714 0.21 0.1607 0.0188 0.51 0.5092 0.9228 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L02 mock treatment 0.1448 0.00584 0.17 0.15 0.00812 0.22 0.277 0.9924 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L03 compound treatment 0.1397 7.38E-4 0.02 0.1492 0.00732 0.2 0.1557 0.7797 3198426 SPBio_001181 NCC(CC(=O)O)c1ccc(Cl)s1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L04 compound treatment 0.1524 0.0134 0.39 0.1604 0.0185 0.5 0.6343 0.9929 3069053 SPBio_001182 CCOC(=O)n1ccn(C)c1=S 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L05 compound treatment 0.136 -0.00296 -0.09 0.1575 0.0156 0.42 0.238 0.5503 3202 SPBio_001183 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L06 compound treatment 0.1163 -0.0227 -0.67 0.1246 -0.0173 -0.47 -0.8022 -0.9852 2069303 SPBio_001184 COC(=O)CCC(=O)O[C@H]1CCC2(C)C(CCC3C4CC5OC6(CCC(C)CO6)[C@@H](C)C5C4(C)[C@H](O)C(=O)C32)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L07 compound treatment 0.9518 0.813 23.88 1.5714 1.43 38.77 44.3006 0.9729 3177465 SPBio_001185 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L08 compound treatment 0.1576 0.0186 0.55 0.1976 0.0557 1.51 1.4557 0.9057 3054136 SPBio_001186 CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L09 compound treatment 0.1322 -0.00676 -0.2 0.1339 -0.00798 -0.22 -0.2935 -0.9991 1000807 SPBio_001187 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L10 compound treatment 0.9866 0.848 24.9 1.4051 1.26 34.26 41.8344 0.9877 2060309 SPBio_001188 CC12CCC3C(CCC4(O)CC(O)CCC34/C=N/NC(=O)N)C2(O)CCC1C5=CC(=O)OC5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L11 compound treatment 0.1449 0.00594 0.17 0.1499 0.00802 0.22 0.2771 0.994 3174220 SPBio_001189 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)C5O[C@H](C[C@@H]5C)C6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L12 compound treatment 0.1281 -0.0109 -0.32 0.1323 -0.00958 -0.26 -0.4094 -0.9948 3079388 SPBio_001190 COc1ccc2CC[C@H]3C[C@H](O)CC[C@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L13 compound treatment 0.1899 0.0509 1.5 0.2494 0.108 2.92 3.1201 0.952 2038 SPBio_001191 CCN(CC)C(=S)SSC(=S)N(CC)CC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L14 compound treatment 0.1536 0.0146 0.43 0.1667 0.0248 0.67 0.78 0.9766 967 SPBio_001192 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L15 compound treatment 0.1453 0.00634 0.19 0.1577 0.0158 0.43 0.435 0.9302 1589 SPBio_001193 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L16 compound treatment 0.1418 0.00284 0.08 0.1447 0.00282 0.08 0.113 0.9991 418 SPBio_001194 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L17 compound treatment 0.1413 0.00234 0.07 0.1408 -0.00108 -0.03 0.0278 0.3726 1214 SPBio_001195 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L18 compound treatment 0.1189 -0.0201 -0.59 0.1372 -0.00468 -0.13 -0.5066 -0.8401 1293 SPBio_001196 CC(=O)OCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L19 compound treatment 0.1269 -0.0121 -0.35 0.1302 -0.0117 -0.32 -0.4746 -0.9984 3480106 SPBio_001197 CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L20 compound treatment 0.1314 -0.00756 -0.22 0.1367 -0.00518 -0.14 -0.2565 -0.9756 746 SPBio_001198 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L21 compound treatment 0.1763 0.0373 1.1 0.1972 0.0553 1.5 1.8365 0.9882 3000787 SPBio_001199 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L22 compound treatment 0.1556 0.0166 0.49 0.2076 0.0657 1.78 1.6059 0.8689 3177462 SPBio_001200 CCCCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L23 mock treatment 0.1334 -0.00556 -0.16 0.14 -0.00188 -0.05 -0.1516 -0.8857 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 L24 mock treatment 0.1293 -0.00966 -0.28 0.1361 -0.00578 -0.16 -0.3116 -0.9608 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M01 mock treatment 0.1392 2.38E-4 0.01 0.1497 0.00782 0.21 0.1549 0.73 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M02 mock treatment 0.1371 -0.00186 -0.05 0.145 0.00312 0.08 0.0211 0.2096 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M03 compound treatment 0.1341 -0.00486 -0.14 0.1342 -0.00768 -0.21 -0.2483 -0.9831 1018 SPBio_001201 COc1ccc2C[C@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M04 compound treatment 0.1305 -0.00846 -0.25 0.1357 -0.00618 -0.17 -0.2943 -0.9816 1696 SPBio_001202 CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M05 compound treatment 0.1419 0.00294 0.09 0.1401 -0.00178 -0.05 0.0269 0.2716 1164 SPBio_001203 CCN(CC)C(=O)N1CCN(C)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M06 compound treatment 0.1376 -0.00136 -0.04 0.1398 -0.00208 -0.06 -0.0682 -0.9858 1012497 SPBio_001204 NC(Cc1c[nH]c2ccccc12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M07 compound treatment 0.1637 0.0247 0.73 0.1741 0.0322 0.87 1.1318 0.9958 1378 SPBio_001205 NCCc1ccc(O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M08 compound treatment 0.1436 0.00464 0.14 0.1606 0.0187 0.51 0.4553 0.8662 3055 SPBio_001206 NC(=N)NCCN1CCCCCCC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M09 compound treatment 0.1312 -0.00776 -0.23 0.1407 -0.00118 -0.03 -0.1839 -0.7986 1462 SPBio_001207 CC1C(CCC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M10 compound treatment 0.1403 0.00134 0.04 0.133 -0.00888 -0.24 -0.1425 -0.584 896 SPBio_001208 COc1ccccc1OCC(O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M11 compound treatment 0.1372 -0.00176 -0.05 0.1404 -0.00148 -0.04 -0.065 -0.9921 1000135 SPBio_001209 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M12 compound treatment 0.5532 0.414 12.17 0.7506 0.609 16.51 20.2792 0.9887 1238 SPBio_001210 Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M13 compound treatment 0.1258 -0.0132 -0.39 0.1132 -0.0287 -0.78 -0.8235 -0.948 2117626 SPBio_001211 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M14 compound treatment 0.3146 0.176 5.16 0.5165 0.375 10.16 10.833 0.9507 1344 SPBio_001212 CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M15 compound treatment 0.1956 0.0566 1.66 0.3499 0.208 5.64 5.1659 0.8783 1115 SPBio_001213 C[C@@]12CCC3C(CCC4=C3CCC(=O)C4)C2CC[C@@]1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M16 compound treatment 0.2157 0.0767 2.25 0.2255 0.0836 2.27 3.1978 1.0 3055280 SPBio_001214 CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M17 compound treatment 0.1315 -0.00746 -0.22 0.1442 0.00232 0.06 -0.1106 -0.4847 3173215 SPBio_001215 Cc1onc(c1C(=O)NC2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M18 compound treatment 0.1436 0.00464 0.14 0.1465 0.00462 0.13 0.1849 0.9991 1001518 SPBio_001216 CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)OCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M19 compound treatment 0.1272 -0.0118 -0.35 0.1358 -0.00608 -0.16 -0.361 -0.9427 952 SPBio_001217 CC(C)(S)[C@@H](N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M20 compound treatment 0.1473 0.00834 0.24 0.1656 0.0237 0.64 0.6281 0.9125 732 SPBio_001218 Oc1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M21 compound treatment 0.1694 0.0304 0.89 0.1944 0.0525 1.42 1.6395 0.9748 848 SPBio_001219 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M22 compound treatment 0.1362 -0.00276 -0.08 0.1336 -0.00828 -0.22 -0.2162 -0.9053 1402 SPBio_001220 CC[N+](C)(C)c1cccc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M23 mock treatment 0.1304 -0.00856 -0.25 0.1326 -0.00928 -0.25 -0.3559 -1.0 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 M24 mock treatment 0.1363 -0.00266 -0.08 0.1482 0.00632 0.17 0.0659 0.3496 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N01 mock treatment 0.1467 0.00774 0.23 0.1441 0.00222 0.06 0.2033 0.8645 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N02 mock treatment 0.1229 -0.0161 -0.47 0.1385 -0.00338 -0.09 -0.3985 -0.829 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N03 compound treatment 0.1281 -0.0109 -0.32 0.1462 0.00432 0.12 -0.1428 -0.4202 1331 SPBio_001221 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N04 compound treatment 0.1303 -0.00866 -0.25 0.1314 -0.0105 -0.28 -0.381 -0.9985 451 SPBio_001222 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N05 compound treatment 0.137 -0.00196 -0.06 0.136 -0.00588 -0.16 -0.1536 -0.9054 1494 SPBio_001223 C1CN(CCN1)c2ccc3ccccc3n2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N06 compound treatment 0.4675 0.329 9.65 0.7456 0.604 16.37 18.4029 0.9682 1454 SPBio_001224 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N07 compound treatment 1.5861 1.45 42.52 1.4726 1.33 36.09 55.5832 0.9967 1313 SPBio_001225 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N08 compound treatment 0.0998 -0.0392 -1.15 0.1063 -0.0356 -0.96 -1.4959 -0.9962 935 SPBio_001226 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N09 compound treatment 0.1306 -0.00836 -0.25 0.1507 0.00882 0.24 -0.0046 -0.0134 806 SPBio_001227 OC(=O)C1CCCNC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N10 compound treatment 0.1305 -0.00846 -0.25 0.1348 -0.00708 -0.19 -0.3116 -0.9919 1297 SPBio_001228 COc1cc(CC=C)ccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N11 compound treatment 0.1303 -0.00866 -0.25 0.1464 0.00452 0.12 -0.0933 -0.3303 1258 SPBio_001229 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N12 compound treatment 0.2015 0.0625 1.84 0.6076 0.466 12.63 10.2304 0.8015 945 SPBio_001230 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N13 compound treatment 0.1528 0.0138 0.41 0.1311 -0.0108 -0.29 0.0807 0.1612 2555 SPBio_001231 CCOC(=O)NC1=C(C2CC2)C(=O)C(=C(C3CC3)C1=O)NC(=O)OCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N14 compound treatment 0.1329 -0.00606 -0.18 0.1776 0.0357 0.97 0.559 0.5676 694 SPBio_001232 C[C@H]1CC2C3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)C4(C)C=CC(=O)C=C14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N15 compound treatment 0.1451 0.00614 0.18 0.1416 -2.81E-4 -0.01 0.1221 0.6766 448 SPBio_001233 Clc1cccc(Cl)c1N=C2NCCN2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N16 compound treatment 0.1405 0.00154 0.05 0.132 -0.00988 -0.27 -0.1576 -0.5797 742 SPBio_001234 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4/C(=C(/CCC=C(C)C)\C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N17 compound treatment 0.1367 -0.00226 -0.07 0.1326 -0.00928 -0.25 -0.225 -0.8642 1204 SPBio_001235 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N18 compound treatment 0.139 3.75E-5 0.0 0.1307 -0.0112 -0.3 -0.2136 -0.7045 1261 SPBio_001236 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N19 compound treatment 0.1948 0.0558 1.64 0.2633 0.121 3.29 3.4885 0.9482 3173761 SPBio_001237 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N20 compound treatment 0.5283 0.389 11.44 0.9769 0.835 22.65 24.1017 0.95 1136 SPBio_001238 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N21 compound treatment 0.1361 -0.00286 -0.08 0.1488 0.00692 0.19 0.0732 0.3561 924 SPBio_001239 NC(=N)NC(=N)Nc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N22 compound treatment 0.1294 -0.00956 -0.28 0.1353 -0.00658 -0.18 -0.3249 -0.976 859 SPBio_001240 CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C)C(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N23 mock treatment 0.1375 -0.00146 -0.04 0.1486 0.00672 0.18 0.0985 0.5259 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 N24 mock treatment 0.1388 -1.62E-4 0.0 0.138 -0.00388 -0.11 -0.0778 -0.7384 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O01 mock treatment 0.1407 0.00174 0.05 0.1371 -0.00478 -0.13 -0.0556 -0.3989 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O02 mock treatment 0.1289 -0.0101 -0.3 0.1362 -0.00568 -0.15 -0.318 -0.9539 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O03 compound treatment 0.1514 0.0124 0.37 0.1489 0.00702 0.19 0.393 0.9538 3172851 SPBio_001241 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O04 compound treatment 0.1276 -0.0114 -0.33 0.154 0.0121 0.33 -0.0036 -0.0078 52159 SPBio_001242 COc1ccc2[nH]cc(CCN)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O05 compound treatment 0.1285 -0.0105 -0.31 0.1446 0.00272 0.07 -0.1652 -0.5227 3059213 SPBio_001243 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O06 compound treatment 0.2077 0.0687 2.02 0.1942 0.0523 1.42 2.4313 0.9851 1009556 SPBio_001244 Nc1c2ccccc2nc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O07 compound treatment 0.1304 -0.00856 -0.25 0.1345 -0.00738 -0.2 -0.3194 -0.9936 1112 SPBio_001245 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O08 compound treatment 0.187 0.048 1.41 0.2158 0.0739 2.0 2.4155 0.9852 2060287 SPBio_001246 Cc1c(O)c(O)cc2c1CC=C3[C@@]2(C)CC[C@@]4(C)C5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O09 compound treatment 0.1261 -0.0129 -0.38 0.1266 -0.0153 -0.41 -0.5603 -0.9989 3058535 SPBio_001247 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O10 compound treatment 0.1139 -0.0251 -0.74 0.1319 -0.00998 -0.27 -0.7121 -0.9077 3044526 SPBio_001248 NC(=N)N/N=C\c1c(Cl)cccc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O11 compound treatment 0.1901 0.0511 1.5 0.2198 0.0779 2.11 2.5566 0.986 3177453 SPBio_001249 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O12 compound treatment 0.5248 0.386 11.34 0.8319 0.69 18.71 21.2483 0.9712 825 SPBio_001250 CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O13 compound treatment 0.1313 -0.00766 -0.23 0.128 -0.0139 -0.38 -0.4254 -0.9698 3045799 SPBio_001251 NC(=Nc1nc(CSCC/C(=N\S(=O)(=O)N)/N)cs1)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O14 compound treatment 0.133 -0.00596 -0.18 0.1528 0.0109 0.3 0.0855 0.2486 3173079 SPBio_001252 CC1(C)N[C@@H](C(=O)N1C2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O15 compound treatment 0.1227 -0.0163 -0.48 0.1368 -0.00508 -0.14 -0.4353 -0.8754 1509 SPBio_001253 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O16 compound treatment 0.1482 0.00924 0.27 0.139 -0.00288 -0.08 0.1366 0.4839 2060386 SPBio_001254 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C2[C@H](O)[C@]5(OCO[C@]65C[C@H](OC)[C@H]7C[C@]4(O)C6[C@H]7O)C13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O17 compound treatment 0.1297 -0.00926 -0.27 0.1208 -0.0211 -0.57 -0.5967 -0.9424 1443 SPBio_001255 CN(C)CCOC(c1ccccc1)c2ccccc2C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O18 compound treatment 0.1258 -0.0132 -0.39 0.1287 -0.0132 -0.36 -0.5262 -0.9992 2857 SPBio_001256 O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O19 compound treatment 0.1251 -0.0139 -0.41 0.1307 -0.0112 -0.3 -0.5024 -0.9895 719 SPBio_001257 CN(CC#C)Cc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O20 compound treatment 0.1361 -0.00286 -0.08 0.115 -0.0269 -0.73 -0.575 -0.7835 3198424 SPBio_001258 CN(C)CCCN1C(=C(C)Sc2ccccc12)/C=C(\C=C)/C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O21 compound treatment 0.1337 -0.00526 -0.15 0.1338 -0.00808 -0.22 -0.2643 -0.9854 931 SPBio_001259 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O22 compound treatment 0.1313 -0.00766 -0.23 0.0968 -0.0451 -1.22 -1.0237 -0.8235 3059817 SPBio_001260 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O23 mock treatment 0.1395 5.38E-4 0.02 0.1583 0.0164 0.45 0.326 0.7317 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 O24 mock treatment 0.136 -0.00296 -0.09 0.128 -0.0139 -0.38 -0.3277 -0.8482 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P01 mock treatment 0.1537 0.0147 0.43 0.1426 7.19E-4 0.02 0.3199 0.7382 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P02 mock treatment 0.1211 -0.0179 -0.52 0.1427 8.19E-4 0.02 -0.3554 -0.6766 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P03 compound treatment 0.1371 -0.00186 -0.05 0.1338 -0.00808 -0.22 -0.1937 -0.8573 1213 SPBio_001261 CNCCc1ccccn1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P04 compound treatment 0.1336 -0.00536 -0.16 0.1421 2.19E-4 0.01 -0.1072 -0.68 3198429 SPBio_001262 CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P05 compound treatment 0.1354 -0.00356 -0.1 0.1358 -0.00608 -0.16 -0.1906 -0.9759 749 SPBio_001263 NC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P06 compound treatment 0.1396 6.38E-4 0.02 0.1462 0.00432 0.12 0.0961 0.8099 1062 SPBio_001264 COc1ccccc1OCC(O)COC(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P07 compound treatment 0.1407 0.00174 0.05 0.1434 0.00152 0.04 0.0652 0.9943 1119 SPBio_001265 CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P08 compound treatment 0.2517 0.113 3.31 0.3075 0.166 4.49 5.5182 0.9888 842 SPBio_001266 Cn1cc[nH]c1=S 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P09 compound treatment 0.1593 0.0203 0.6 0.1706 0.0287 0.78 0.9733 0.9914 449 SPBio_001267 CC1=CC(=O)c2ccccc2C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P10 compound treatment 0.4398 0.301 8.84 0.5214 0.38 10.29 13.5279 0.9971 1234 SPBio_001268 C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P11 compound treatment 0.1328 -0.00616 -0.18 0.1523 0.0104 0.28 0.0718 0.2139 1464728 SPBio_001269 Cn1c(=O)[nH]c2nc[nH]c2c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P12 compound treatment 0.1346 -0.00436 -0.13 0.1374 -0.00448 -0.12 -0.1766 -0.9996 3045140 SPBio_001270 CC(C)[N+]1(C)C2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P13 compound treatment 0.128 -0.011 -0.32 0.1443 0.00242 0.07 -0.1814 -0.5518 925 SPBio_001271 C[C@@H]([C@H](O)c1ccccc1)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P14 compound treatment 0.118 -0.021 -0.62 0.1467 0.00482 0.13 -0.3431 -0.5449 1321 SPBio_001272 Cc1cc(=O)[nH]c(=S)[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P15 compound treatment 0.1405 0.00154 0.05 0.1527 0.0108 0.29 0.2394 0.8065 1492782 SPBio_001273 OCNC(=O)c1cccnc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P16 compound treatment 0.1562 0.0172 0.51 0.1467 0.00482 0.13 0.4505 0.8614 884 SPBio_001274 CN(C)CCC(c1ccccc1)c2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P17 compound treatment 0.8792 0.74 21.75 1.115 0.973 26.39 34.0399 0.9954 771 SPBio_001275 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P18 compound treatment 0.1345 -0.00446 -0.13 0.1546 0.0127 0.34 0.1512 0.4098 822 SPBio_001276 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P19 compound treatment 0.1358 -0.00316 -0.09 0.1447 0.00282 0.08 -0.0116 -0.0968 1130 SPBio_001277 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P20 compound treatment 1.2777 1.14 33.46 1.1773 1.04 28.08 43.5132 0.9962 1511 SPBio_001278 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P21 compound treatment 0.1438 0.00484 0.14 0.1367 -0.00518 -0.14 0.0011 0.0057 752 SPBio_001279 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P22 compound treatment 0.1303 -0.00866 -0.25 0.1474 0.00552 0.15 -0.0741 -0.2511 1208 SPBio_001280 CNC[C@H](O)c1cccc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P23 mock treatment 0.1246 -0.0144 -0.42 0.1294 -0.0125 -0.34 -0.5377 -0.994 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2161 P24 mock treatment 0.1287 -0.0103 -0.3 0.1482 0.00632 0.17 -0.092 -0.2653 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A01 mock treatment 0.1295 -0.034 -1.0 0.1504 0.00906 0.25 -0.5322 -0.5176 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A02 mock treatment 0.1544 -0.00908 -0.27 0.1492 0.00786 0.21 -0.038 -0.1112 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A03 compound treatment 0.1695 0.00602 0.18 0.1475 0.00616 0.17 0.2431 0.9996 1126 SPBio_001281 O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A04 compound treatment 0.1441 -0.0194 -0.57 0.132 -0.00934 -0.25 -0.5818 -0.9334 1065 SPBio_001282 CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A05 compound treatment 1.0527 0.889 26.12 1.1561 1.01 27.52 37.9334 0.9997 968 SPBio_001283 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A06 compound treatment 0.175 0.0115 0.34 0.1251 -0.0162 -0.44 -0.0722 -0.13 802 SPBio_001284 Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A07 compound treatment 0.2593 0.0958 2.82 0.1804 0.0391 1.06 2.7396 0.9108 976 SPBio_001285 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A08 compound treatment 1.2158 1.05 30.92 0.5415 0.4 10.85 29.5353 0.9014 1284 SPBio_001286 OC(=O)CN(CC(=O)O)Cc1cc2c(c3ccccc3C(=O)O)c4cc(CN(CC(=O)O)CC(=O)O)c(=O)cc4oc2cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A09 compound treatment 0.1743 0.0108 0.32 0.1442 0.00286 0.08 0.2796 0.8546 992 SPBio_001287 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A10 compound treatment 0.251 0.0875 2.57 0.1592 0.0179 0.48 2.1606 0.8258 686 SPBio_001288 C(Nc1ncnc2[nH]cnc12)c3ccco3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A11 compound treatment 0.2556 0.0921 2.71 0.1687 0.0274 0.74 2.4384 0.8689 1428 SPBio_001289 CC(C)NCC(O)COc1cccc2[nH]ccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A12 compound treatment 0.1805 0.017 0.5 0.1408 -5.4E-4 -0.01 0.3432 0.6861 3058615 SPBio_001290 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A13 compound treatment 0.207 0.0435 1.28 0.1798 0.0385 1.04 1.6416 0.9949 3173725 SPBio_001291 CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A14 compound treatment 0.198 0.0345 1.01 0.1686 0.0273 0.74 1.2398 0.9879 2069337 SPBio_001292 COC(=O)C(C)c1ccc(cc1)C(=O)c2cccs2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A15 compound treatment 0.2995 0.136 4.0 0.224 0.0827 2.24 4.4109 0.9627 347 SPBio_001293 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A16 compound treatment 0.4625 0.299 8.78 0.2417 0.1 2.72 8.1365 0.8847 1606 SPBio_001294 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A17 compound treatment 0.2154 0.0519 1.53 0.1403 -0.00104 -0.03 1.0586 0.6939 1000106 SPBio_001295 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A18 compound treatment 0.1924 0.0289 0.85 0.1655 0.0242 0.66 1.064 0.9918 2060333 SPBio_001296 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A19 compound treatment 0.1446 -0.0189 -0.55 0.1428 0.00146 0.04 -0.3643 -0.655 349 SPBio_001297 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A20 compound treatment 0.1797 0.0162 0.48 0.1702 0.0289 0.78 0.8903 0.9717 3054675 SPBio_001298 CC(C)CCCC(C)C1CCC2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCCC12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A21 compound treatment 1.0287 0.865 25.42 0.4974 0.356 9.66 24.8027 0.9121 1289 SPBio_001299 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A22 compound treatment 0.1606 -0.00288 -0.08 0.1627 0.0214 0.58 0.3497 0.5973 2060331 SPBio_001300 CC1=CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A23 mock treatment 0.1355 -0.028 -0.82 0.1675 0.0262 0.71 -0.0797 -0.0734 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 A24 mock treatment 0.1377 -0.0258 -0.76 0.1724 0.0311 0.84 0.06 0.053 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B01 mock treatment 0.1594 -0.00408 -0.12 0.1705 0.0292 0.79 0.4744 0.593 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B02 mock treatment 0.1856 0.0221 0.65 0.1363 -0.00504 -0.14 0.3628 0.5464 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B03 compound treatment 0.192 0.0285 0.84 0.1427 0.00136 0.04 0.6185 0.7375 1531 SPBio_001301 O=c1n([se]c2ccccc12)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B04 compound treatment 0.1843 0.0208 0.61 0.1434 0.00206 0.06 0.472 0.7685 1339 SPBio_001302 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B05 compound treatment 0.0999 -0.0636 -1.87 0.0945 -0.0468 -1.27 -2.2192 -0.9823 1168 SPBio_001303 CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C2C[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B06 compound treatment 0.1426 -0.0209 -0.61 0.1397 -0.00164 -0.04 -0.4653 -0.7564 691 SPBio_001304 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B07 compound treatment 1.211 1.05 30.78 0.6525 0.511 13.86 31.5643 0.9351 2060367 SPBio_001305 CS(=O)(=O)CCCCN=C=S 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B08 compound treatment 1.2868 1.12 33.0 0.4529 0.312 8.45 29.3112 0.8604 3173981 SPBio_001306 CCOC(=O)OC(C)OC(=O)C1N2C(SC1(C)C)C(NC(=O)[C@H](N)c3ccccc3)C2=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B09 compound treatment 0.2731 0.11 3.22 0.1539 0.0126 0.34 2.5181 0.7776 902 SPBio_001307 OC(=O)c1cc2cc(Cc3cccnc3)ccc2o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B10 compound treatment 0.4764 0.313 9.19 0.2121 0.0708 1.92 7.8577 0.8367 917 SPBio_001308 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B11 compound treatment 0.276 0.113 3.31 0.1465 0.00516 0.14 2.4364 0.7364 1045 SPBio_001309 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B12 compound treatment 0.2137 0.0502 1.48 0.1469 0.00556 0.15 1.1498 0.7753 841 SPBio_001310 C/C(=C(/CCOP(=O)(O)O)\SC(=O)c1ccccc1)/N(Cc2cnc(C)nc2N)C=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B13 compound treatment 1.2215 1.06 31.08 1.3731 1.23 33.41 45.6016 0.9994 1258696 SPBio_001311 Cc1c(Cl)cccc1Nc2ccccc2C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B14 compound treatment 0.1519 -0.0116 -0.34 0.1249 -0.0164 -0.45 -0.5559 -0.9911 1082 SPBio_001312 CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B15 compound treatment 0.1731 0.00962 0.28 0.1379 -0.00344 -0.09 0.1338 0.4497 1196 SPBio_001313 CCCOc1ccccc1c2nc3[nH]nnc3c(=O)[nH]2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B16 compound treatment 0.1516 -0.0119 -0.35 0.1291 -0.0122 -0.33 -0.4816 -0.9997 955 SPBio_001314 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B17 compound treatment 0.1618 -0.00168 -0.05 0.1381 -0.00324 -0.09 -0.0971 -0.9631 1076 SPBio_001315 Cc1cccc(C)c1NC2=NCCCS2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B18 compound treatment 0.1579 -0.00558 -0.16 0.1399 -0.00144 -0.04 -0.1436 -0.8516 1000338 SPBio_001316 NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B19 compound treatment 0.1596 -0.00388 -0.11 0.1486 0.00726 0.2 0.0585 0.2573 196 SPBio_001317 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B20 compound treatment 0.1447 -0.0188 -0.55 0.1457 0.00436 0.12 -0.3066 -0.5433 2359 SPBio_001318 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B21 compound treatment 0.1691 0.00562 0.16 0.147 0.00566 0.15 0.2252 0.9994 1000121 SPBio_001319 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B22 compound treatment 0.1002 -0.0633 -1.86 0.1179 -0.0234 -0.64 -1.7642 -0.8978 755 SPBio_001320 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B23 mock treatment 0.1525 -0.011 -0.32 0.1465 0.00516 0.14 -0.1292 -0.3674 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 B24 mock treatment 0.2075 0.044 1.29 0.1573 0.016 0.43 1.2205 0.895 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C01 mock treatment 0.137 -0.0265 -0.78 0.1366 -0.00474 -0.13 -0.6411 -0.8129 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C02 mock treatment 0.18 0.0165 0.49 0.1523 0.011 0.3 0.5533 0.9723 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C03 compound treatment 1.1405 0.977 28.7 0.5294 0.388 10.52 27.7389 0.9073 1455 SPBio_001321 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C04 compound treatment 0.1739 0.0104 0.31 0.1435 0.00216 0.06 0.2578 0.8275 1031375 SPBio_001322 NC(CCCNC(=O)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C05 compound treatment 1.2209 1.06 31.07 0.6461 0.505 13.69 31.6472 0.9322 1273 SPBio_001323 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C06 compound treatment 1.6048 1.44 42.35 1.2974 1.16 31.35 52.1127 0.9891 3054270 SPBio_001324 COC(=O)[C@@H]1C(O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C07 compound treatment 0.2347 0.0712 2.09 0.1405 -8.4E-4 -0.02 1.4634 0.6994 962 SPBio_001325 CCC1(C(=O)NCNC1=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C08 compound treatment 0.1679 0.00442 0.13 0.1373 -0.00404 -0.11 0.0143 0.084 2060265 SPBio_001326 COC(=O)CCC(C)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C09 compound treatment 0.2172 0.0537 1.58 0.1327 -0.00864 -0.23 0.9502 0.5956 722 SPBio_001327 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C10 compound treatment 0.2483 0.0848 2.49 0.1985 0.0572 1.55 2.8582 0.9739 2060267 SPBio_001328 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C11 compound treatment 0.1944 0.0309 0.91 0.1478 0.00646 0.18 0.7662 0.8282 2431 SPBio_001329 CCN(CC)CCNC(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C12 compound treatment 0.1643 8.16E-4 0.02 0.143 0.00166 0.05 0.0488 0.9565 3177457 SPBio_001330 CC(CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C13 compound treatment 0.1932 0.0297 0.87 0.1498 0.00846 0.23 0.7796 0.8636 779 SPBio_001331 CCN(CC)CCOC(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C14 compound treatment 0.6118 0.448 13.17 0.271 0.13 3.52 11.8001 0.8656 3174369 SPBio_001332 C[C@H]1OC(C[C@H](O)C1O)O[C@@H]2[C@@H](C)OC(C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C15 compound treatment 0.1117 -0.0518 -1.52 0.1195 -0.0218 -0.59 -1.4946 -0.9155 1041 SPBio_001333 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C16 compound treatment 0.1522 -0.0113 -0.33 0.14 -0.00134 -0.04 -0.2601 -0.7799 2880 SPBio_001334 N[C@@H](CCC(=O)N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C17 compound treatment 0.1413 -0.0222 -0.65 0.1383 -0.00304 -0.08 -0.5192 -0.7903 1057 SPBio_001335 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C18 compound treatment 0.1575 -0.00598 -0.18 0.1506 0.00926 0.25 0.0533 0.1738 2060276 SPBio_001336 C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]4(O[C@@H]6OC(=O)[C@H](O)[C@@]63[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C19 compound treatment 0.0908 -0.0727 -2.14 0.0915 -0.0498 -1.35 -2.4658 -0.9757 1000117 SPBio_001337 CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C20 compound treatment 1.2733 1.11 32.61 0.6248 0.483 13.11 32.3273 0.9199 1275107 SPBio_001338 C1Cc2c(CN1)[nH]c3ccccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C21 compound treatment 0.2064 0.0429 1.26 0.1599 0.0186 0.5 1.2475 0.9189 1397 SPBio_001339 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C22 compound treatment 0.1867 0.0232 0.68 0.1396 -0.00174 -0.05 0.4489 0.6566 2060253 SPBio_001340 NC(CC(=O)c1ccccc1N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C23 mock treatment 0.1371 -0.0264 -0.78 0.1329 -0.00844 -0.23 -0.71 -0.8784 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 C24 mock treatment 0.1408 -0.0227 -0.67 0.1563 0.015 0.41 -0.1843 -0.2363 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D01 mock treatment 0.1539 -0.00958 -0.28 0.1508 0.00946 0.26 -0.0177 -0.0464 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D02 mock treatment 0.1938 0.0303 0.89 0.1407 -6.4E-4 -0.02 0.6175 0.6932 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D03 compound treatment 0.1507 -0.0128 -0.38 0.1481 0.00676 0.18 -0.1359 -0.3252 1205 SPBio_001341 CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D04 compound treatment 0.1514 -0.0121 -0.36 0.1154 -0.0259 -0.7 -0.7485 -0.9498 1385 SPBio_001342 C(/C=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D05 compound treatment 1.0425 0.879 25.83 0.278 0.137 3.71 20.8819 0.8004 1277 SPBio_001343 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)C(CCC7C6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D06 compound treatment 2.5598 2.4 70.4 2.5352 2.39 64.92 95.6901 0.9992 1442 SPBio_001344 CC(=O)NC1SCCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D07 compound treatment 0.2208 0.0573 1.68 0.1415 1.6E-4 0.0 1.1938 0.7089 3172730 SPBio_001345 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D08 compound treatment 0.4797 0.316 9.29 0.2399 0.0986 2.67 8.4593 0.8751 1054 SPBio_001346 CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D09 compound treatment 0.1963 0.0328 0.96 0.1286 -0.0127 -0.35 0.4374 0.4271 1009973 SPBio_001347 OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D10 compound treatment 0.1195 -0.044 -1.29 0.1095 -0.0318 -0.86 -1.5243 -0.9808 716 SPBio_001348 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D11 compound treatment 0.1927 0.0292 0.86 0.1291 -0.0122 -0.33 0.3722 0.4045 1036 SPBio_001349 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D12 compound treatment 1.9602 1.8 52.79 1.5878 1.45 39.23 65.0651 0.9893 1063 SPBio_001350 CC(CNCCc1ccc(O)c(O)c1)Cc2cccc(O)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D13 compound treatment 0.2049 0.0414 1.22 0.1461 0.00476 0.13 0.9517 0.7778 1608 SPBio_001351 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D14 compound treatment 0.1822 0.0187 0.55 0.1375 -0.00384 -0.1 0.3152 0.5632 1507 SPBio_001352 CC(N)CCCC(C)(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D15 compound treatment 0.1459 -0.0176 -0.52 0.1283 -0.013 -0.35 -0.6154 -0.9829 769 SPBio_001353 CCCCOc1ccc(CC(=O)NO)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D16 compound treatment 0.2038 0.0403 1.18 0.142 6.6E-4 0.02 0.8502 0.7177 766 SPBio_001354 CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C#C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D17 compound treatment 0.1551 -0.00838 -0.25 0.1405 -8.4E-4 -0.02 -0.1903 -0.7692 717 SPBio_001355 OC(=O)c1ccccc1OP(=O)(O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D18 compound treatment 0.1416 -0.0219 -0.64 0.1352 -0.00614 -0.17 -0.5724 -0.8618 1348 SPBio_001356 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D19 compound treatment 0.1793 0.0158 0.46 0.1649 0.0236 0.64 0.7804 0.9878 1117 SPBio_001357 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D20 compound treatment 0.0962 -0.0673 -1.98 0.1073 -0.034 -0.92 -2.0506 -0.9399 1158 SPBio_001358 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D21 compound treatment 0.245 0.0815 2.39 0.2795 0.138 3.75 4.343 0.9766 3079211 SPBio_001359 COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC(=O)c3cc(ccc32)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D22 compound treatment 0.2506 0.0871 2.56 0.2369 0.0956 2.59 3.6424 1.0 3046112 SPBio_001360 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D23 mock treatment 0.1781 0.0146 0.43 0.1775 0.0362 0.98 0.9971 0.9314 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 D24 mock treatment 0.1681 0.00462 0.14 0.1675 0.0262 0.71 0.5976 0.8273 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E01 mock treatment 0.1938 0.0303 0.89 0.1669 0.0256 0.69 1.12 0.9923 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E02 mock treatment 0.2005 0.037 1.09 0.1559 0.0146 0.39 1.0482 0.906 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E03 compound treatment 0.1601 -0.00338 -0.1 0.146 0.00466 0.13 0.0191 0.1186 351 SPBio_001361 CC(C)NCC(O)COc1cccc2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E04 compound treatment 0.263 0.0995 2.92 0.1594 0.0181 0.49 2.4137 0.8142 2069275 SPBio_001362 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@@]3(C)C4CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)C32)C(=O)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@H](O)[C@H]6O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E05 compound treatment 0.2288 0.0653 1.92 0.1447 0.00336 0.09 1.4213 0.7399 912 SPBio_001363 CCCc1cc(=O)[nH]c(=S)[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E06 compound treatment 0.1445 -0.019 -0.56 0.141 -3.4E-4 -0.01 -0.4009 -0.7187 43 SPBio_001364 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E07 compound treatment 0.2945 0.131 3.85 0.1434 0.00206 0.06 2.7613 0.7173 1000118 SPBio_001365 CN[C@@H](C)[C@@H](O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E08 compound treatment 0.7405 0.577 16.95 0.2174 0.0761 2.06 13.4458 0.7873 936 SPBio_001366 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E09 compound treatment 2.279 2.12 62.15 2.1746 2.03 55.14 82.9412 0.9982 3173593 SPBio_001367 CN1CCCN=C1/C=C/c2cccs2.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E10 compound treatment 0.2144 0.0509 1.5 0.1482 0.00686 0.19 1.1893 0.789 837 SPBio_001368 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E11 compound treatment 0.2449 0.0814 2.39 0.1806 0.0393 1.06 2.4443 0.9336 889 SPBio_001369 NC(=O)c1cnccn1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E12 compound treatment 0.1599 -0.00358 -0.11 0.1573 0.016 0.43 0.2316 0.5199 852 SPBio_001370 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E13 compound treatment 0.2484 0.0849 2.49 0.173 0.0317 0.86 2.3712 0.8987 830 SPBio_001371 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E14 compound treatment 0.166 0.00252 0.07 0.1476 0.00626 0.17 0.1723 0.9306 764 SPBio_001372 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E15 compound treatment 0.7332 0.57 16.74 0.3496 0.208 5.65 15.8294 0.8961 3174105 SPBio_001373 CN(C)c1ccc2[n+](C)c(/C=C/c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E16 compound treatment 0.3641 0.201 5.89 0.3016 0.16 4.35 7.2411 0.9888 805 SPBio_001374 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E17 compound treatment 0.307 0.144 4.22 0.1986 0.0573 1.55 4.0796 0.9079 792 SPBio_001375 COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E18 compound treatment 1.121 0.958 28.13 0.3041 0.163 4.41 23.0132 0.8082 1033 SPBio_001376 CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E19 compound treatment 0.1618 -0.00168 -0.05 0.1549 0.0136 0.37 0.2251 0.6065 836 SPBio_001377 CNC(C)C(O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E20 compound treatment 0.1147 -0.0488 -1.43 0.1428 0.00146 0.04 -0.9855 -0.6873 699 SPBio_001378 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E21 compound treatment 0.2231 0.0596 1.75 0.1426 0.00126 0.03 1.2627 0.7208 711 SPBio_001379 Oc1cccc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E22 compound treatment 0.115 -0.0485 -1.42 0.1173 -0.024 -0.65 -1.4682 -0.9372 1172 SPBio_001380 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E23 mock treatment 0.1951 0.0316 0.93 0.1684 0.0271 0.73 1.1758 0.9932 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 E24 mock treatment 0.1869 0.0234 0.69 0.1792 0.0379 1.03 1.2125 0.981 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F01 mock treatment 0.1967 0.0332 0.98 0.1678 0.0265 0.72 1.1975 0.9886 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F02 mock treatment 0.1618 -0.00168 -0.05 0.137 -0.00434 -0.12 -0.1182 -0.9259 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F03 compound treatment 0.6654 0.502 14.75 0.3447 0.203 5.52 14.3269 0.91 3173633 SPBio_001381 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F04 compound treatment 0.2719 0.108 3.19 0.1794 0.0381 1.03 2.9822 0.8907 1298 SPBio_001382 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F05 compound treatment 0.489 0.326 9.56 0.1944 0.0531 1.44 7.78 0.8045 1067 SPBio_001383 CO[C@]1(NC(=O)CSCC#N)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F06 compound treatment 0.1953 0.0318 0.93 0.143 0.00166 0.05 0.6928 0.7403 3045662 SPBio_001384 CC(N)C(O)c1cccc(O)c1.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F07 compound treatment 0.6783 0.515 15.13 0.2603 0.119 3.23 12.9764 0.8391 3264 SPBio_001385 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F08 compound treatment 0.817 0.654 19.2 0.2161 0.0748 2.03 15.0101 0.7775 3069629 SPBio_001386 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F09 compound treatment 0.2943 0.131 3.84 0.1441 0.00276 0.07 2.7706 0.7207 1323 SPBio_001387 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F10 compound treatment 0.0789 -0.0846 -2.49 0.0949 -0.0464 -1.26 -2.6478 -0.9504 1286 SPBio_001388 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F11 compound treatment 0.2303 0.0668 1.96 0.1444 0.00306 0.08 1.4468 0.7363 1129 SPBio_001389 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F12 compound treatment 0.2613 0.0978 2.87 0.1382 -0.00314 -0.09 1.9719 0.6859 1535 SPBio_001390 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F13 compound treatment 0.8206 0.657 19.31 0.2864 0.145 3.93 16.4331 0.8341 2294 SPBio_001391 CC(=O)NC(C(=O)O)C(C)(C)SN=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F14 compound treatment 0.1993 0.0358 1.05 0.1492 0.00786 0.21 0.8948 0.8334 1055 SPBio_001392 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F15 compound treatment 0.2069 0.0434 1.28 0.1384 -0.00294 -0.08 0.8456 0.6616 366 SPBio_001393 OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c3ccccc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F16 compound treatment 0.3045 0.141 4.14 0.1536 0.0123 0.33 3.1647 0.7614 1163 SPBio_001394 Oc1ccc2C[C@H]3N(CC4CC4)CCC5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F17 compound treatment 0.1324 -0.0311 -0.91 0.1276 -0.0137 -0.37 -0.9092 -0.9218 1591 SPBio_001395 CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F18 compound treatment 0.2561 0.0926 2.72 0.1899 0.0486 1.32 2.8553 0.9445 1386 SPBio_001396 CN1CC(c2ccccc2)c3cccc(N)c3C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F19 compound treatment 0.2137 0.0502 1.48 0.1572 0.0159 0.43 1.3474 0.8768 348755 SPBio_001397 OC(=O)c1cc2cc(F)ccc2[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F20 compound treatment 0.1845 0.021 0.62 0.1406 -7.4E-4 -0.02 0.4224 0.6838 1436 SPBio_001398 CCCNC(C)C(=O)Nc1ccccc1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F21 compound treatment 0.1948 0.0313 0.92 0.1628 0.0215 0.58 1.0621 0.9756 873168 SPBio_001399 OC(=O)c1cc(O)c2ccc(Cl)cc2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F22 compound treatment 0.2093 0.0458 1.35 0.1864 0.0451 1.22 1.8159 0.9988 3480197 SPBio_001400 CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F23 mock treatment 0.1972 0.0337 0.99 0.1536 0.0123 0.33 0.9356 0.8954 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 F24 mock treatment 0.2401 0.0766 2.25 0.1526 0.0113 0.31 1.8076 0.7958 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G01 mock treatment 0.1864 0.0229 0.67 0.204 0.0627 1.7 1.6777 0.9178 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G02 mock treatment 0.1805 0.017 0.5 0.1595 0.0182 0.49 0.7018 1.0 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G03 compound treatment 0.1816 0.0181 0.53 0.146 0.00466 0.13 0.4657 0.8513 1264 SPBio_001401 OCc1ccccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G04 compound treatment 0.1789 0.0154 0.45 0.1418 4.6E-4 0.01 0.3291 0.7263 1438 SPBio_001402 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G05 compound treatment 0.2834 0.12 3.52 0.1563 0.015 0.41 2.7781 0.7834 1447 SPBio_001403 NC(=O)c1ccccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G06 compound treatment 0.144 -0.0195 -0.57 0.1152 -0.0261 -0.71 -0.9061 -0.9944 1036721 SPBio_001404 Oc1c(oc2ccccc2c1=O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G07 compound treatment 0.2434 0.0799 2.35 0.1311 -0.0102 -0.28 1.4638 0.6192 933 SPBio_001405 CN1C2C[C@@H](C[C@H]1[C@H]3OC32)OC(=O)[C@H](CO)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G08 compound treatment 0.2459 0.0824 2.42 0.1396 -0.00174 -0.05 1.6788 0.6932 3100 SPBio_001406 COc1c2OCOc2cc3CCN(C)Cc13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G09 compound treatment 0.2442 0.0807 2.37 0.1316 -0.00974 -0.26 1.4901 0.6245 3174107 SPBio_001407 CN[C@@H]1C(O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G10 compound treatment 0.254 0.0905 2.66 0.1231 -0.0182 -0.49 1.5306 0.5659 802058 SPBio_001408 COc1cc(/C=C/C(=O)O)ccc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G11 compound treatment 0.2599 0.0964 2.83 0.152 0.0107 0.29 2.2074 0.7753 795 SPBio_001409 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G12 compound treatment 0.6039 0.44 12.94 0.2998 0.158 4.3 12.1883 0.8939 3173760 SPBio_001410 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G13 compound treatment 2.1622 2.0 58.72 2.0086 1.87 50.64 77.3313 0.9973 3059108 SPBio_001411 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]54CCC(=O)O5)C13 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G14 compound treatment 0.3206 0.157 4.62 0.195 0.0537 1.46 4.2931 0.887 1144 SPBio_001412 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G15 compound treatment 0.2822 0.119 3.49 0.1594 0.0181 0.49 2.8126 0.7986 1155 SPBio_001413 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G16 compound treatment 0.1758 0.0123 0.36 0.1435 0.00216 0.06 0.2973 0.811 2081691 SPBio_001414 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G17 compound treatment 0.3184 0.155 4.55 0.1958 0.0545 1.48 4.2627 0.8908 878 SPBio_001415 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G18 compound treatment 0.8188 0.655 19.25 0.3584 0.217 5.89 17.7765 0.883 1203 SPBio_001416 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G19 compound treatment 0.1748 0.0113 0.33 0.185 0.0437 1.18 1.0724 0.8719 1159 SPBio_001417 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G20 compound treatment 0.1462 -0.0173 -0.51 0.1414 6.03E-5 0.0 -0.3579 -0.7048 1346 SPBio_001418 CCN(CC)CCNC(=O)COc1ccc(OC)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G21 compound treatment 0.1583 -0.00518 -0.15 0.1395 -0.00184 -0.05 -0.143 -0.8921 1177 SPBio_001419 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G22 compound treatment 0.3557 0.192 5.65 0.2129 0.0716 1.94 5.3655 0.8985 1210 SPBio_001420 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G23 mock treatment 0.1677 0.00422 0.12 0.1785 0.0372 1.01 0.8002 0.7881 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 G24 mock treatment 0.1579 -0.00558 -0.16 0.1655 0.0242 0.66 0.3473 0.5142 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H01 mock treatment 0.1818 0.0183 0.54 0.1505 0.00916 0.25 0.5562 0.9384 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H02 mock treatment 0.1621 -0.00138 -0.04 0.1289 -0.0124 -0.34 -0.2673 -0.7866 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H03 compound treatment 0.2139 0.0504 1.48 0.1439 0.00256 0.07 1.0965 0.7394 1364 SPBio_001421 OC(=O)/C(=C/c1cccc(O)c1)/C#N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H04 compound treatment 0.1577 -0.00578 -0.17 0.1297 -0.0116 -0.32 -0.3434 -0.9578 3173855 SPBio_001422 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H05 compound treatment 1.491 1.33 39.0 0.538 0.397 10.76 35.1853 0.8697 829 SPBio_001423 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H06 compound treatment 0.5855 0.422 12.4 0.1515 0.0102 0.28 8.962 0.7226 1270 SPBio_001424 C[N+](C)(C)CCCCCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H07 compound treatment 0.2551 0.0916 2.69 0.1294 -0.0119 -0.32 1.6743 0.6176 3061087 SPBio_001425 NC/C=C/C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H08 compound treatment 0.1329 -0.0306 -0.9 0.1048 -0.0365 -0.99 -1.3361 -0.9988 1242 SPBio_001426 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H09 compound treatment 0.2274 0.0639 1.88 0.1318 -0.00954 -0.26 1.1449 0.604 3684 SPBio_001427 OC(=O)C1=CCCNC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H10 compound treatment 0.9973 0.834 24.5 0.3735 0.232 6.3 21.7743 0.8609 1342 SPBio_001428 CN(C)C(=S)SSC(=S)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H11 compound treatment 0.274 0.111 3.25 0.1269 -0.0144 -0.39 2.019 0.6173 1923 SPBio_001429 NC1(CC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H12 compound treatment 0.2611 0.0976 2.87 0.12 -0.0213 -0.58 1.6187 0.5533 3173628 SPBio_001430 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H13 compound treatment 0.2819 0.118 3.48 0.1333 -0.00804 -0.22 2.3059 0.6615 1111718 SPBio_001431 NC1(CCC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H14 compound treatment 0.1385 -0.025 -0.73 0.1324 -0.00894 -0.24 -0.6905 -0.8932 758 SPBio_001432 CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H15 compound treatment 0.8487 0.685 20.13 0.486 0.345 9.35 20.8447 0.9391 121 SPBio_001433 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H16 compound treatment 0.4969 0.333 9.8 0.1847 0.0434 1.18 7.7581 0.7863 1410 SPBio_001434 S=P(N1CC1)(N2CC2)N3CC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H17 compound treatment 0.2493 0.0858 2.52 0.1481 0.00676 0.18 1.9124 0.7565 1594 SPBio_001435 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H18 compound treatment 0.2125 0.049 1.44 0.1389 -0.00244 -0.07 0.9715 0.6739 1080 SPBio_001436 N[C@H](Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H19 compound treatment 0.1799 0.0164 0.48 0.1312 -0.0101 -0.27 0.1466 0.264 1458 SPBio_001437 NC(Cc1ccc(Cl)cc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H20 compound treatment 0.2123 0.0488 1.43 0.1163 -0.025 -0.68 0.5339 0.3365 1528 SPBio_001438 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H21 compound treatment 0.1979 0.0344 1.01 0.1347 -0.00664 -0.18 0.5876 0.5722 3198954 SPBio_001439 CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H22 compound treatment 0.1115 -0.052 -1.53 0.0815 -0.0598 -1.62 -2.2275 -0.9995 846 SPBio_001440 Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H23 mock treatment 0.2093 0.0458 1.35 0.1299 -0.0114 -0.31 0.7324 0.5302 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 H24 mock treatment 0.1571 -0.00638 -0.19 0.1479 0.00656 0.18 -0.0068 -0.0263 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I01 mock treatment 0.1677 0.00422 0.12 0.1362 -0.00514 -0.14 -0.011 -0.0589 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I02 mock treatment 0.1763 0.0128 0.38 0.1381 -0.00324 -0.09 0.2041 0.5279 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I03 compound treatment 0.2156 0.0521 1.53 0.164 0.0227 0.61 1.5172 0.9196 934 SPBio_001441 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I04 compound treatment 0.1557 -0.00778 -0.23 0.1427 0.00136 0.04 -0.1356 -0.5855 1350 SPBio_001442 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I05 compound treatment 0.2646 0.101 2.97 0.1401 -0.00124 -0.03 2.0769 0.6991 799 SPBio_001443 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I06 compound treatment 1.6888 1.53 44.81 1.3363 1.19 32.41 54.6038 0.9873 1233 SPBio_001444 CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I07 compound treatment 0.2682 0.105 3.08 0.1424 0.00106 0.03 2.1958 0.7137 867 SPBio_001445 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I08 compound treatment 0.238 0.0745 2.19 0.1679 0.0266 0.72 2.0574 0.8927 3173860 SPBio_001446 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I09 compound treatment 0.1965 0.033 0.97 0.1545 0.0132 0.36 0.9383 0.9078 753 SPBio_001447 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I10 compound treatment 0.1697 0.00622 0.18 0.1395 -0.00184 -0.05 0.0939 0.4958 714 SPBio_001448 CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I11 compound treatment 0.3346 0.171 5.03 0.1662 0.0249 0.67 4.0316 0.7948 1192 SPBio_001449 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I12 compound treatment 1.3631 1.2 35.24 0.5997 0.458 12.43 33.7115 0.902 3174345 SPBio_001450 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I13 compound treatment 0.2135 0.05 1.47 0.1804 0.0391 1.06 1.7881 0.9871 1212 SPBio_001451 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I14 compound treatment 0.2409 0.0774 2.27 0.1788 0.0375 1.02 2.3267 0.934 1291 SPBio_001452 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I15 compound treatment 0.262 0.0985 2.89 0.1595 0.0182 0.49 2.3949 0.8157 743 SPBio_001453 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I16 compound treatment 0.1924 0.0289 0.85 0.1485 0.00716 0.19 0.738 0.8469 728 SPBio_001454 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I17 compound treatment 0.1576 -0.00588 -0.17 0.1129 -0.0284 -0.77 -0.6676 -0.8446 1218 SPBio_001455 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I18 compound treatment 0.1517 -0.0118 -0.35 0.1344 -0.00694 -0.19 -0.3779 -0.959 733 SPBio_001456 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I19 compound treatment 0.3191 0.156 4.57 0.1706 0.0293 0.79 3.794 0.8176 1418 SPBio_001457 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I20 compound treatment 0.2243 0.0608 1.79 0.1321 -0.00924 -0.25 1.0862 0.602 983 SPBio_001458 NCCCS(=O)(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I21 compound treatment 0.1989 0.0354 1.04 0.1445 0.00316 0.09 0.7964 0.7628 1444 SPBio_001459 C1CN=C(N1)C2CCCc3ccccc23 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I22 compound treatment 0.1966 0.0331 0.97 0.1372 -0.00414 -0.11 0.6086 0.6214 840551 SPBio_001460 NCCCCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I23 mock treatment 0.1927 0.0292 0.86 0.1357 -0.00564 -0.15 0.4988 0.5721 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 I24 mock treatment 0.1923 0.0288 0.85 0.1273 -0.014 -0.38 0.3294 0.3548 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J01 mock treatment 0.1633 -1.84E-4 -0.01 0.1442 0.00286 0.08 0.051 0.6563 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J02 mock treatment 0.1661 0.00262 0.08 0.1287 -0.0126 -0.34 -0.188 -0.5353 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J03 compound treatment 0.153 -0.0105 -0.31 0.1339 -0.00744 -0.2 -0.3605 -0.979 3471022 SPBio_001461 CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J04 compound treatment 0.1687 0.00522 0.15 0.1198 -0.0215 -0.58 -0.3047 -0.5045 3173083 SPBio_001462 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J05 compound treatment 0.1936 0.0301 0.88 0.1243 -0.017 -0.46 0.2989 0.2994 1581 SPBio_001463 CNC(=N)NCCCC(N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J06 compound treatment 0.8592 0.696 20.44 0.1652 0.0239 0.65 14.9107 0.7291 115 SPBio_001464 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J07 compound treatment 0.166 0.00252 0.07 0.1358 -0.00554 -0.15 -0.054 -0.3223 869 SPBio_001465 CCC1(C)CC(=O)NC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J08 compound treatment 0.2015 0.038 1.12 0.1438 0.00246 0.07 0.8369 0.748 839 SPBio_001466 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J09 compound treatment 0.1999 0.0364 1.07 0.1593 0.018 0.49 1.101 0.9365 3172968 SPBio_001467 CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J10 compound treatment 0.1345 -0.029 -0.85 0.118 -0.0233 -0.63 -1.0497 -0.9893 897 SPBio_001468 CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J11 compound treatment 0.2352 0.0717 2.11 0.158 0.0167 0.45 1.8094 0.8397 3173475 SPBio_001469 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J12 compound treatment 0.8526 0.689 20.25 0.1974 0.0561 1.52 15.3911 0.7581 117 SPBio_001470 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J13 compound treatment 0.2426 0.0791 2.32 0.1378 -0.00354 -0.1 1.5757 0.6773 3198430 SPBio_001471 CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J14 compound treatment 0.0776 -0.0859 -2.52 0.0801 -0.0612 -1.66 -2.9586 -0.9794 1417 SPBio_001472 CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J15 compound treatment 0.2521 0.0886 2.6 0.1415 1.6E-4 0.0 1.844 0.7083 3079212 SPBio_001473 NCCCN.OC(C(O)C(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J16 compound treatment 0.1952 0.0317 0.93 0.1345 -0.00684 -0.19 0.5277 0.5554 757 SPBio_001474 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J17 compound treatment 0.1744 0.0109 0.32 0.1371 -0.00424 -0.11 0.1455 0.427 3198431 SPBio_001475 CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J18 compound treatment 0.1746 0.0111 0.33 0.1227 -0.0186 -0.51 -0.1265 -0.2102 1038 SPBio_001476 O=C1CCCN1CC#CCN2CCCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J19 compound treatment 0.2118 0.0483 1.42 0.1311 -0.0102 -0.28 0.8074 0.5582 1095029 SPBio_001477 CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J20 compound treatment 0.1495 -0.014 -0.41 0.1075 -0.0338 -0.92 -0.9395 -0.9343 382 SPBio_001478 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J21 compound treatment 0.1889 0.0254 0.75 0.1396 -0.00174 -0.05 0.4946 0.6611 3079213 SPBio_001479 N[C@@H](CCC(=O)N[C@@H](CCSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J22 compound treatment 0.1714 0.00792 0.23 0.1363 -0.00504 -0.14 0.0678 0.2514 1512 SPBio_001480 CC(C)NCC(O)c1ccc2ccccc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J23 mock treatment 0.1583 -0.00518 -0.15 0.1411 -2.4E-4 -0.01 -0.1123 -0.7366 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 J24 mock treatment 0.1457 -0.0178 -0.52 0.127 -0.0143 -0.39 -0.6444 -0.9894 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K01 mock treatment 0.1786 0.0151 0.44 0.1468 0.00546 0.15 0.4187 0.8945 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K02 mock treatment 0.1499 -0.0136 -0.4 0.1321 -0.00924 -0.25 -0.4594 -0.9749 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K03 compound treatment 0.1435 -0.02 -0.59 0.1262 -0.0151 -0.41 -0.7055 -0.9847 737 SPBio_001481 c1nc(cs1)c2nc3ccccc3[nH]2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K04 compound treatment 0.1868 0.0233 0.69 0.1182 -0.0231 -0.63 0.0406 0.0437 723 SPBio_001482 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K05 compound treatment 0.1127 -0.0508 -1.49 0.101 -0.0403 -1.09 -1.8286 -0.9884 731 SPBio_001483 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K06 compound treatment 0.1096 -0.0539 -1.58 0.0995 -0.0418 -1.13 -1.9218 -0.9867 990 SPBio_001484 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K07 compound treatment 0.1554 -0.00808 -0.24 0.1232 -0.0181 -0.49 -0.5158 -0.9442 972 SPBio_001485 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\CCN4CCN(C)CC4)/c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K08 compound treatment 0.1611 -0.00238 -0.07 0.1674 0.0261 0.71 0.4502 0.6339 338 SPBio_001486 Nc1ccncc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K09 compound treatment 0.1732 0.00972 0.29 0.1416 2.6E-4 0.01 0.2068 0.7244 833 SPBio_001487 CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K10 compound treatment 0.2574 0.0939 2.76 0.1507 0.00936 0.25 2.1306 0.7689 783 SPBio_001488 CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]2Cc4cn(C)c5cccc1c45 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K11 compound treatment 0.2068 0.0433 1.27 0.1651 0.0238 0.64 1.3555 0.9503 2572 SPBio_001489 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K12 compound treatment 0.1774 0.0139 0.41 0.1714 0.0301 0.82 0.8656 0.9491 86 SPBio_001490 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K13 compound treatment 0.1967 0.0332 0.98 0.1593 0.018 0.49 1.0345 0.9485 1000109 SPBio_001491 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K14 compound treatment 0.1744 0.0109 0.32 0.1427 0.00136 0.04 0.2529 0.7833 1016 SPBio_001492 CN1CCOC(c2ccccc2)c3ccccc3C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K15 compound treatment 0.1771 0.0136 0.4 0.1455 0.00416 0.11 0.3627 0.8725 883 SPBio_001493 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K16 compound treatment 0.189 0.0255 0.75 0.1441 0.00276 0.07 0.583 0.7739 786 SPBio_001494 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K17 compound treatment 0.1778 0.0143 0.42 0.1268 -0.0145 -0.39 0.0186 0.0322 824 SPBio_001495 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K18 compound treatment 0.1696 0.00612 0.18 0.1327 -0.00864 -0.23 -0.0386 -0.1308 741 SPBio_001496 Cc1ccccc1OCC(O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K19 compound treatment 0.428 0.265 7.77 0.1356 -0.00574 -0.16 5.3851 0.6928 1052 SPBio_001497 CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K20 compound treatment 0.1782 0.0147 0.43 0.1235 -0.0178 -0.48 -0.0364 -0.0561 751 SPBio_001498 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K21 compound treatment 0.1574 -0.00608 -0.18 0.1254 -0.0159 -0.43 -0.4321 -0.9236 1223 SPBio_001499 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K22 compound treatment 0.1809 0.0174 0.51 0.1325 -0.00884 -0.24 0.1923 0.3403 1241 SPBio_001500 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K23 mock treatment 0.1911 0.0276 0.81 0.1422 8.6E-4 0.02 0.5902 0.7271 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 K24 mock treatment 0.1681 0.00462 0.14 0.1622 0.0209 0.57 0.4959 0.8525 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L01 mock treatment 0.1585 -0.00498 -0.15 0.126 -0.0153 -0.42 -0.3977 -0.9018 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L02 mock treatment 0.1659 0.00242 0.07 0.1629 0.0216 0.58 0.4637 0.7872 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L03 compound treatment 0.1454 -0.0181 -0.53 0.1459 0.00456 0.12 -0.2882 -0.5284 3198432 SPBio_001501 CSC(=N)NCCC[C@@H](N)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L04 compound treatment 0.1632 -2.84E-4 -0.01 0.1337 -0.00764 -0.21 -0.1524 -0.735 1269 SPBio_001502 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L05 compound treatment 0.1576 -0.00588 -0.17 0.1357 -0.00564 -0.15 -0.2304 -0.9981 3198433 SPBio_001503 NC(Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L06 compound treatment 0.1664 0.00292 0.09 0.1495 0.00816 0.22 0.2171 0.9147 1486 SPBio_001504 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L07 compound treatment 1.3745 1.21 35.58 0.559 0.418 11.33 33.1678 0.8883 3176939 SPBio_001505 ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L08 compound treatment 0.1802 0.0167 0.49 0.131 -0.0103 -0.28 0.149 0.2634 1415 SPBio_001506 FC(F)(F)c1cccc(c1)N2CCNCC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L09 compound treatment 0.1673 0.00382 0.11 0.1525 0.0112 0.3 0.2933 0.9087 3198434 SPBio_001507 NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L10 compound treatment 1.9193 1.76 51.59 1.9537 1.81 49.15 71.2324 0.9997 419 SPBio_001508 CC1=NN(C(=O)C1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L11 compound treatment 0.2069 0.0434 1.28 0.1554 0.0141 0.38 1.1716 0.88 3079214 SPBio_001509 CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L12 compound treatment 0.148 -0.0155 -0.45 0.1294 -0.0119 -0.32 -0.5506 -0.9861 907188 SPBio_001510 COc1cccc(OC)c1OCCNCC2COc3ccccc3O2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L13 compound treatment 0.1753 0.0118 0.35 0.1413 -3.97E-5 0.0 0.2447 0.7049 3198435 SPBio_001511 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L14 compound treatment 0.1313 -0.0322 -0.95 0.1207 -0.0206 -0.56 -1.0644 -0.9687 1478 SPBio_001512 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L15 compound treatment 1.8763 1.71 50.32 1.7631 1.62 43.98 66.6839 0.9977 2269 SPBio_001513 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L16 compound treatment 0.1957 0.0322 0.95 0.1533 0.012 0.32 0.8986 0.8982 445 SPBio_001514 NC(=O)c1cccc(N)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L17 compound treatment 0.685 0.522 15.32 0.2999 0.159 4.3 13.875 0.8719 3054972 SPBio_001515 CC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C2CC1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L18 compound treatment 0.136 -0.0275 -0.81 0.13 -0.0113 -0.31 -0.7884 -0.9125 1248 SPBio_001516 C[C@@]12CCC3C(CCc4cc(OC(=O)CCC(=O)O)ccc34)C2CCC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L19 compound treatment 0.1855 0.022 0.65 0.124 -0.0173 -0.47 0.1248 0.1561 3079215 SPBio_001517 CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L20 compound treatment 0.3694 0.206 6.05 0.1589 0.0176 0.48 4.6146 0.7604 2060318 SPBio_001518 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12O[C@]2(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L21 compound treatment 0.9421 0.779 22.88 0.3231 0.182 4.93 19.661 0.8402 740 SPBio_001519 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L22 compound treatment 0.154 -0.00948 -0.28 0.1233 -0.018 -0.49 -0.543 -0.9644 1023 SPBio_001520 CN[C@H](CC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L23 mock treatment 0.1603 -0.00318 -0.09 0.1242 -0.0171 -0.46 -0.3948 -0.8327 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 L24 mock treatment 0.1759 0.0124 0.36 0.1282 -0.0131 -0.36 0.006 0.0117 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M01 mock treatment 0.1579 -0.00558 -0.16 0.1316 -0.00974 -0.26 -0.3028 -0.9737 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M02 mock treatment 0.1352 -0.0283 -0.83 0.1157 -0.0256 -0.7 -1.0793 -0.9961 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M03 compound treatment 0.1295 -0.034 -1.0 0.1163 -0.025 -0.68 -1.1862 -0.9824 2069343 SPBio_001521 COc1ccc2[C@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M04 compound treatment 0.1461 -0.0174 -0.51 0.1281 -0.0132 -0.36 -0.615 -0.9851 1529 SPBio_001522 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M05 compound treatment 0.145 -0.0185 -0.54 0.1235 -0.0178 -0.48 -0.7261 -0.9983 949 SPBio_001523 OC(=O)c1cc(O)c2ccccc2n1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M06 compound treatment 0.2515 0.088 2.59 0.1619 0.0206 0.56 2.2228 0.8403 871 SPBio_001524 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M07 compound treatment 0.1446 -0.0189 -0.55 0.1507 0.00936 0.25 -0.2128 -0.3488 362 SPBio_001525 CCN(CC)CC(=O)Nc1c(C)cccc1C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M08 compound treatment 0.1781 0.0146 0.43 0.1614 0.0201 0.54 0.6883 0.9931 3480067 SPBio_001526 CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M09 compound treatment 0.1683 0.00482 0.14 0.1294 -0.0119 -0.32 -0.1289 -0.3648 988 SPBio_001527 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M10 compound treatment 0.1548 -0.00868 -0.26 0.1468 0.00546 0.15 -0.0757 -0.2566 3058009 SPBio_001528 CCN1CCC(CNC(=O)c2cc(ccc2OC)S(=O)(=O)N)C1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M11 compound treatment 0.1675 0.00402 0.12 0.1423 9.6E-4 0.03 0.1018 0.8429 898 SPBio_001529 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M12 compound treatment 0.1701 0.00662 0.19 0.1513 0.00996 0.27 0.3285 0.987 1068 SPBio_001530 CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M13 compound treatment 0.1725 0.00902 0.26 0.1453 0.00396 0.11 0.2633 0.921 993 SPBio_001531 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M14 compound treatment 0.1258 -0.0377 -1.11 0.1247 -0.0166 -0.45 -1.102 -0.9217 1180 SPBio_001532 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M15 compound treatment 0.1785 0.015 0.44 0.1345 -0.00684 -0.19 0.1808 0.3778 1073 SPBio_001533 CC(N)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M16 compound treatment 0.1045 -0.059 -1.73 0.1114 -0.0299 -0.81 -1.7995 -0.9403 998 SPBio_001534 CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M17 compound treatment 0.1657 0.00222 0.07 0.1293 -0.012 -0.33 -0.1849 -0.5552 1017 SPBio_001535 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M18 compound treatment 0.1605 -0.00298 -0.09 0.1206 -0.0207 -0.56 -0.4597 -0.8076 1094 SPBio_001536 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M19 compound treatment 0.1569 -0.00658 -0.19 0.1179 -0.0234 -0.64 -0.5863 -0.8823 1034 SPBio_001537 CC(=O)N[C@@H](CCC(=O)O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M20 compound treatment 0.1522 -0.0113 -0.33 0.1224 -0.0189 -0.51 -0.5976 -0.9776 887 SPBio_001538 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M21 compound treatment 0.145 -0.0185 -0.54 0.1047 -0.0366 -0.99 -1.0866 -0.9596 1523 SPBio_001539 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M22 compound treatment 0.1439 -0.0196 -0.58 0.1201 -0.0212 -0.58 -0.8142 -1.0 1102 SPBio_001540 CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M23 mock treatment 0.1417 -0.0218 -0.64 0.1221 -0.0192 -0.52 -0.8215 -0.9949 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 M24 mock treatment 0.1397 -0.0238 -0.7 0.1252 -0.0161 -0.44 -0.8036 -0.9746 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N01 mock treatment 0.1511 -0.0124 -0.36 0.129 -0.0123 -0.33 -0.4939 -0.9991 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N02 mock treatment 0.1282 -0.0353 -1.04 0.1112 -0.0301 -0.82 -1.311 -0.9931 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N03 compound treatment 0.1361 -0.0274 -0.8 0.1205 -0.0208 -0.57 -0.9685 -0.9851 3054980 SPBio_001541 Nc1ncnc2n(cnc12)C3C[C@H](O)[C@@H](CO)O3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N04 compound treatment 0.1501 -0.0134 -0.39 0.1285 -0.0128 -0.35 -0.5243 -0.9982 3174610 SPBio_001542 COc1cc(cc(OC)c1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)[C@@]7(O)[C@@H](O)C[C@@]56O)O[C@@]42O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N05 compound treatment 0.1471 -0.0164 -0.48 0.1382 -0.00314 -0.09 -0.4006 -0.8195 2060304 SPBio_001543 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N06 compound treatment 0.1213 -0.0422 -1.24 0.1112 -0.0301 -0.82 -1.4543 -0.9796 882 SPBio_001544 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N07 compound treatment 0.1315 -0.032 -0.94 0.1337 -0.00764 -0.21 -0.811 -0.8428 2060308 SPBio_001545 C/C(=C/C(=O)O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N08 compound treatment 0.4149 0.251 7.39 0.2381 0.0968 2.62 7.0786 0.903 3198436 SPBio_001546 CO[C@H]1CC(O[C@H]/2[C@@H](C)\C=C\C=C\3/CO[C@@H]4\C(=N/O)\C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@@]43O)C)O[C@@H](C)C1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N09 compound treatment 0.1348 -0.0287 -0.84 0.1183 -0.023 -0.62 -1.0377 -0.9892 1039 SPBio_001547 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N10 compound treatment 0.1309 -0.0326 -0.96 0.1289 -0.0124 -0.34 -0.9155 -0.9019 1389 SPBio_001548 CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N11 compound treatment 0.0847 -0.0788 -2.31 0.1309 -0.0104 -0.28 -1.8369 -0.7877 1583 SPBio_001549 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N12 compound treatment 0.0896 -0.0739 -2.17 0.0912 -0.0501 -1.36 -2.4964 -0.9746 3174609 SPBio_001550 CC(C)c1c(C(=O)c2ccccc2)c(c(c3ccc(F)cc3)n1CC[C@@H](O)C[C@@H](O)CC(=O)O)c4ccccc4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N13 compound treatment 0.2518 0.0883 2.59 0.1627 0.0214 0.58 2.2444 0.8442 1010348 SPBio_001551 OC1=CC(=O)c2ccccc2C1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N14 compound treatment 0.2294 0.0659 1.94 0.1547 0.0134 0.36 1.6256 0.8251 3172973 SPBio_001552 COC(=O)[C@@]1(O)OC[C@]2(C3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)C56O[C@@]6(C)[C@H]7C[C@@H]5OC8OC=C[C@]78O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N15 compound treatment 0.1268 -0.0367 -1.08 0.1182 -0.0231 -0.63 -1.2058 -0.9669 3054057 SPBio_001553 CC(=CCC/C(=C/CCC(C)(O)C=C)/C)C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N16 compound treatment 0.506 0.343 10.06 0.2738 0.132 3.59 9.6558 0.9037 1520 SPBio_001554 CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N17 compound treatment 0.3172 0.154 4.52 0.1547 0.0134 0.36 3.4496 0.7614 1002002 SPBio_001555 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N18 compound treatment 0.5997 0.436 12.82 0.2461 0.105 2.84 11.0712 0.8434 1457 SPBio_001556 CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]2CC4C5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N19 compound treatment 0.1521 -0.0114 -0.33 0.1134 -0.0279 -0.76 -0.7723 -0.9324 797 SPBio_001557 CC[C@]1(CC[C@@H](O1)[C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)C4O[C@H](C[C@@H]4C)C5O[C@@](O)(CC)[C@H](C)C[C@@H]5C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N20 compound treatment 0.1764 0.0129 0.38 0.1143 -0.027 -0.73 -0.2502 -0.303 1357 SPBio_001558 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N21 compound treatment 0.1441 -0.0194 -0.57 0.1084 -0.0329 -0.89 -1.0344 -0.9764 1000111 SPBio_001559 OC(=O)CCCCC1SCC2NC(=O)NC12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N22 compound treatment 0.1437 -0.0198 -0.58 0.1232 -0.0181 -0.49 -0.7589 -0.9966 864 SPBio_001560 Oc1noc2CNCCc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N23 mock treatment 0.1413 -0.0222 -0.65 0.1148 -0.0265 -0.72 -0.9698 -0.9988 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 N24 mock treatment 0.1413 -0.0222 -0.65 0.1103 -0.031 -0.84 -1.0561 -0.992 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O01 mock treatment 0.1147 -0.0488 -1.43 0.1018 -0.0395 -1.07 -1.7717 -0.9898 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O02 mock treatment 0.1047 -0.0588 -1.73 0.1095 -0.0318 -0.86 -1.8318 -0.9487 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O03 compound treatment 0.1158 -0.0477 -1.4 0.1133 -0.028 -0.76 -1.5283 -0.9588 1407 SPBio_001561 NC(COCc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O04 compound treatment 0.1503 -0.0132 -0.39 0.1282 -0.0131 -0.36 -0.5259 -0.9991 1237 SPBio_001562 CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O05 compound treatment 0.1727 0.00922 0.27 0.1189 -0.0224 -0.61 -0.2389 -0.3586 1026 SPBio_001563 CC(=O)NC(Cc1ccccc1)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O06 compound treatment 0.1801 0.0166 0.49 0.1122 -0.0291 -0.79 -0.2136 -0.23 821 SPBio_001564 O=C1NS(=O)(=O)c2ccccc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O07 compound treatment 0.1381 -0.0254 -0.75 0.1098 -0.0315 -0.86 -1.1322 -0.9977 987 SPBio_001565 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O08 compound treatment 0.1282 -0.0353 -1.04 0.1241 -0.0172 -0.47 -1.0636 -0.9353 1122 SPBio_001566 N(=Nc1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O09 compound treatment 0.1357 -0.0278 -0.82 0.1346 -0.00674 -0.18 -0.7064 -0.8445 874 SPBio_001567 CC(C)CC(NC(=O)CCN)C(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O10 compound treatment 0.1725 0.00902 0.26 0.138 -0.00334 -0.09 0.1233 0.4403 738 SPBio_001568 CC(=O)Nc1ccccc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O11 compound treatment 0.1448 -0.0187 -0.55 0.1321 -0.00924 -0.25 -0.5653 -0.9369 2060457 SPBio_001569 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)cc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O12 compound treatment 0.0946 -0.0689 -2.02 0.101 -0.0403 -1.09 -2.2046 -0.9583 684 SPBio_001570 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O13 compound treatment 0.9264 0.763 22.41 0.2337 0.0924 2.5 17.6204 0.7813 1006104 SPBio_001571 Cc1cc(=O)oc2cc(O)cc(O)c12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O14 compound treatment 0.0769 -0.0866 -2.54 0.0763 -0.065 -1.76 -3.046 -0.984 3059431 SPBio_001572 CCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O15 compound treatment 0.121 -0.0425 -1.25 0.1204 -0.0209 -0.57 -1.2841 -0.9365 2060475 SPBio_001573 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O16 compound treatment 0.1477 -0.0158 -0.46 0.1009 -0.0404 -1.1 -1.1034 -0.9267 813 SPBio_001574 CC(=O)O[C@H]1CCC2C3CCc4cc(OC(=O)C)ccc4C3CC[C@]12C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O17 compound treatment 0.1341 -0.0294 -0.86 0.1084 -0.0329 -0.89 -1.2421 -0.9999 2060277 SPBio_001575 COc1cccc2c(=O)c(OC)c(oc12)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O18 compound treatment 0.2024 0.0389 1.14 0.1396 -0.00174 -0.05 0.7751 0.6774 3177458 SPBio_001576 CC(=O)Oc1ccc2C3CC[C@@]4(C)C(CCC4=O)C3CCc2c1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O19 compound treatment 0.1492 -0.0143 -0.42 0.1338 -0.00754 -0.2 -0.4413 -0.9454 1554635 SPBio_001577 COc1cc(OC)c2c(=O)cc(oc2c1)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O20 compound treatment 0.0763 -0.0872 -2.56 0.0593 -0.082 -2.22 -3.3845 -0.9975 773 SPBio_001578 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O21 compound treatment 0.1519 -0.0116 -0.34 0.1332 -0.00814 -0.22 -0.3967 -0.978 724 SPBio_001579 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O22 compound treatment 0.8598 0.696 20.46 0.3121 0.171 4.63 17.7403 0.8458 782 SPBio_001580 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O23 mock treatment 0.1492 -0.0143 -0.42 0.1119 -0.0294 -0.8 -0.8613 -0.9549 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 O24 mock treatment 0.1587 -0.00478 -0.14 0.1107 -0.0306 -0.83 -0.687 -0.8151 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P01 mock treatment 0.1279 -0.0356 -1.05 0.1179 -0.0234 -0.64 -1.1887 -0.9716 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P02 mock treatment 0.1254 -0.0381 -1.12 0.1293 -0.012 -0.33 -1.0221 -0.8769 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P03 compound treatment 0.1062 -0.0573 -1.68 0.1128 -0.0285 -0.77 -1.7374 -0.9379 1255 SPBio_001581 NC(=O)c1ccc(cc1Cl)[N+](=O)[O-] 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P04 compound treatment 0.1577 -0.00578 -0.17 0.1362 -0.00514 -0.14 -0.2187 -0.9952 1419 SPBio_001582 NCCSSCCN 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P05 compound treatment 0.8132 0.65 19.09 1.2985 1.16 31.38 35.6888 0.9716 1263 SPBio_001583 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P06 compound treatment 0.1609 -0.00258 -0.08 0.1334 -0.00794 -0.22 -0.2059 -0.902 1524 SPBio_001584 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P07 compound treatment 0.2316 0.0681 2.0 0.1401 -0.00124 -0.03 1.3913 0.6951 1424 SPBio_001585 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P08 compound treatment 0.1817 0.0182 0.54 0.1358 -0.00554 -0.15 0.2722 0.4897 1452 SPBio_001586 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P09 compound treatment 0.1581 -0.00538 -0.16 0.1294 -0.0119 -0.32 -0.3408 -0.9457 1246 SPBio_001587 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P10 compound treatment 0.4967 0.333 9.79 0.3182 0.177 4.8 10.3141 0.9461 1493 SPBio_001588 CCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P11 compound treatment 0.1774 0.0139 0.41 0.1338 -0.00754 -0.2 0.1445 0.3161 1299 SPBio_001589 Nc1ccc(cc1)C(=O)NCC(=O)O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P12 compound treatment 0.1592 -0.00428 -0.13 0.1421 7.6E-4 0.02 -0.0744 -0.5835 1526 SPBio_001590 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P13 compound treatment 1.0632 0.9 26.43 0.5812 0.44 11.93 27.1265 0.9354 1387 SPBio_001591 OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P14 compound treatment 0.1409 -0.0226 -0.66 0.1469 0.00556 0.15 -0.3625 -0.5328 1431 SPBio_001592 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P15 compound treatment 0.1967 0.0332 0.98 0.1536 0.0123 0.33 0.9252 0.8974 872 SPBio_001593 CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P16 compound treatment 0.2042 0.0407 1.2 0.1388 -0.00254 -0.07 0.7972 0.6653 3045655 SPBio_001594 CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P17 compound treatment 0.1668 0.00332 0.1 0.118 -0.0233 -0.63 -0.3787 -0.5913 701 SPBio_001595 Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P18 compound treatment 0.1913 0.0278 0.82 0.1441 0.00276 0.07 0.6308 0.7687 3172846 SPBio_001596 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P19 compound treatment 0.1724 0.00892 0.26 0.1255 -0.0158 -0.43 -0.1185 -0.2356 3174106 SPBio_001597 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@H]12)C(O)CO 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P20 compound treatment 0.1925 0.029 0.85 0.1268 -0.0145 -0.39 0.324 0.3449 1453 SPBio_001598 CN1CCCN=C1/C=C/c2sccc2C 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P21 compound treatment 0.1857 0.0222 0.65 0.1341 -0.00724 -0.2 0.3227 0.4734 818 SPBio_001599 CCC1(CC)C(=O)NC=CC1=O 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P22 compound treatment 0.171 0.00752 0.22 0.1432 0.00186 0.05 0.1918 0.8468 1461 SPBio_001600 CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P23 mock treatment 0.1627 -7.84E-4 -0.02 0.131 -0.0103 -0.28 -0.2146 -0.7626 1082.0006 FreeHeme(1082.0006) HemeCrystalization 1082.0006.2162 P24 mock treatment 0.1646 0.00112 0.03 0.1227 -0.0186 -0.51 -0.3343 -0.6599