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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A01 mock treatment 0.153 -0.00716 -0.28 0.1449 -0.012 -0.48 -0.5372 -0.9679 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A02 mock treatment 0.1484 -0.0118 -0.46 0.1396 -0.0173 -0.69 -0.8144 -0.981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A03 compound treatment 0.1497 -0.0105 -0.41 0.1321 -0.0248 -0.99 -0.9896 -0.9244 3001896 Bio2_000321 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]24[C@@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]4OC(=O)C)[C@H](O)C1=C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A04 mock treatment 0.1741 0.0139 0.55 0.1304 -0.0265 -1.06 -0.3595 -0.3021 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A05 compound treatment 0.721 0.561 22.04 0.8692 0.712 28.38 35.6516 0.9922 236 Bio2_000322 SC(=S)OC1CC2CC1C3CCCC23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A06 mock treatment 0.1284 -0.0318 -1.25 0.1298 -0.0271 -1.08 -1.6462 -0.9974 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A07 compound treatment 0.1629 0.00274 0.11 0.1795 0.0226 0.9 0.7126 0.7861 159 Bio2_000323 COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A08 mock treatment 0.1705 0.0103 0.41 0.157 9.14E-5 0.0 0.2899 0.7134 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A09 compound treatment 0.1393 -0.0209 -0.82 0.1193 -0.0376 -1.5 -1.6392 -0.9597 2370 Bio2_000324 OCc1ccc(o1)c2nn(Cc3ccccc3)c4ccccc24 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A10 mock treatment 0.1558 -0.00436 -0.17 0.1596 0.00269 0.11 -0.0453 -0.2241 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A11 compound treatment 0.1671 0.00694 0.27 0.1779 0.021 0.84 0.7843 0.8915 251 Bio2_000325 Nc1ncnc2n(cnc12)C3(CO)OC(=C)C(O)C3O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A12 mock treatment 0.1745 0.0143 0.56 0.2017 0.0448 1.78 1.6604 0.8872 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A13 compound treatment 0.1509 -0.00926 -0.36 0.1641 0.00719 0.29 -0.0547 -0.1181 3001897 Bio2_000326 OC[C@H]1*C[C@@H](O)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A14 mock treatment 0.1726 0.0124 0.49 0.1481 -0.00881 -0.35 0.0975 0.1621 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A15 compound treatment 0.1415 -0.0187 -0.73 0.1582 0.00129 0.05 -0.4821 -0.6559 1907766 Bio2_000327 OC[C@H]1*C[C@H](O)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A16 mock treatment 0.1668 0.00664 0.26 0.1585 0.00159 0.06 0.2294 0.8541 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A17 compound treatment 0.173 0.0128 0.5 0.2098 0.0529 2.11 1.8469 0.8523 3103895 Bio2_000328 C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A18 mock treatment 0.1902 0.03 1.18 0.1709 0.014 0.56 1.2289 0.9413 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A19 compound treatment 0.155 -0.00516 -0.2 0.1435 -0.0134 -0.53 -0.5211 -0.912 3103896 Bio2_000329 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A20 mock treatment 0.1709 0.0107 0.42 0.1609 0.00399 0.16 0.4109 0.911 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A21 compound treatment 0.1507 -0.00946 -0.37 0.1727 0.0158 0.63 0.1821 0.2491 3001899 Bio2_000330 CCCC(=O)Nc1nc2n(cnc2c(=O)[nH]1)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A22 mock treatment 0.1662 0.00604 0.24 0.1613 0.00439 0.17 0.2916 0.9887 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A23 mock treatment 0.1531 -0.00706 -0.28 0.1653 0.00839 0.33 0.0403 0.0927 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 A24 mock treatment 0.1587 -0.00146 -0.06 0.1636 0.00669 0.27 0.148 0.5426 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B01 mock treatment 0.1657 0.00554 0.22 0.137 -0.0199 -0.79 -0.4069 -0.4947 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B02 mock treatment 0.1586 -0.00156 -0.06 0.1445 -0.0124 -0.49 -0.3929 -0.7887 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B03 compound treatment 0.1569 -0.00326 -0.13 0.1448 -0.0121 -0.48 -0.4317 -0.8649 440 Bio2_000331 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B04 mock treatment 0.1501 -0.0101 -0.4 0.1653 0.00839 0.33 -0.0431 -0.0832 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B05 compound treatment 0.1212 -0.039 -1.53 0.1061 -0.0508 -2.02 -2.514 -0.9905 442 Bio2_000332 CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B06 mock treatment 0.1198 -0.0404 -1.59 0.1118 -0.0451 -1.8 -2.3923 -0.9981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B07 compound treatment 0.1654 0.00524 0.21 0.1606 0.00369 0.15 0.2496 0.9864 3103897 Bio2_000333 C[C@@H](CC(O)[C@H]1OC2CC[C@@]3(CC[C@H](O3)/C=C/[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B08 mock treatment 0.17 0.00984 0.39 0.1474 -0.00951 -0.38 0.0056 0.0103 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B09 compound treatment 0.1434 -0.0168 -0.66 0.1457 -0.0112 -0.45 -0.7815 -0.9821 3104621 Bio2_000334 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B10 mock treatment 0.1673 0.00714 0.28 0.1524 -0.00451 -0.18 0.0714 0.2143 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B11 compound treatment 0.1591 -0.00106 -0.04 0.16 0.00309 0.12 0.0577 0.4436 324 Bio2_000335 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B12 mock treatment 0.1514 -0.00876 -0.34 0.1466 -0.0103 -0.41 -0.5338 -0.9961 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B13 compound treatment 0.4159 0.256 10.05 0.3728 0.216 8.6 13.1886 0.997 3103898 Bio2_000336 CC1OC(OC2CC(O)C3(CO)C4[C@H](O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B14 mock treatment 0.1469 -0.0133 -0.52 0.1487 -0.00821 -0.33 -0.5997 -0.9748 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B15 compound treatment 0.2654 0.105 4.14 0.2416 0.0847 3.37 5.3104 0.9949 444 Bio2_000337 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc2ccccc2)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B16 mock treatment 0.1624 0.00224 0.09 0.1536 -0.00331 -0.13 -0.0309 -0.1952 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B17 compound treatment 0.2165 0.0563 2.21 0.203 0.0461 1.84 2.8641 0.9957 453 Bio2_000338 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B18 mock treatment 0.1683 0.00814 0.32 0.1426 -0.0143 -0.57 -0.1769 -0.2706 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B19 compound treatment 0.4576 0.297 11.69 0.4581 0.301 12.0 16.7505 0.9999 1907767 Bio2_000339 CN(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B20 mock treatment 0.174 0.0138 0.54 0.1524 -0.00451 -0.18 0.2576 0.4497 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B21 compound treatment 0.1675 0.00734 0.29 0.1527 -0.00421 -0.17 0.0854 0.256 387 Bio2_000340 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B22 mock treatment 0.1501 -0.0101 -0.4 0.1563 -6.09E-4 -0.02 -0.2967 -0.7491 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B23 mock treatment 0.1535 -0.00666 -0.26 0.1302 -0.0267 -1.06 -0.9375 -0.8555 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 B24 mock treatment 0.1452 -0.015 -0.59 0.142 -0.0149 -0.59 -0.8357 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C01 mock treatment 0.1282 -0.032 -1.26 0.1861 0.0292 1.16 -0.0656 -0.0383 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C02 mock treatment 0.1534 -0.00676 -0.27 0.1831 0.0262 1.04 0.5501 0.5108 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C03 compound treatment 0.1321 -0.0281 -1.1 0.1332 -0.0237 -0.94 -1.4476 -0.997 1907768 Bio2_000341 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C04 mock treatment 0.1563 -0.00386 -0.15 0.1705 0.0136 0.54 0.2757 0.4902 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C05 compound treatment 0.1526 -0.00756 -0.3 0.1789 0.022 0.88 0.4095 0.4426 1907769 Bio2_000342 *C1CCc2cc(O)c(O)cc2C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C06 mock treatment 0.1723 0.0121 0.48 0.1646 0.00769 0.31 0.5541 0.9771 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C07 compound treatment 0.1621 0.00194 0.08 0.1876 0.0307 1.22 0.9186 0.7498 2098 Bio2_000343 CC(C)c1cccc(=O)c(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C08 mock treatment 0.1739 0.0137 0.54 0.1936 0.0367 1.46 1.4155 0.9083 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C09 compound treatment 0.1738 0.0136 0.54 0.158 0.00109 0.04 0.4098 0.762 411 Bio2_000344 [I+]1c2ccccc2-c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C10 mock treatment 0.1716 0.0114 0.45 0.1704 0.0135 0.54 0.698 0.9961 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C11 compound treatment 0.4653 0.305 11.99 0.457 0.3 11.96 16.9335 1.0 1961 Bio2_000345 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C12 mock treatment 0.169 0.00884 0.35 0.161 0.00409 0.16 0.3609 0.9405 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C13 compound treatment 0.1781 0.0179 0.71 0.1763 0.0194 0.77 1.0448 0.999 3103899 Bio2_000346 COc1cccc2C(=O)C3C(C(=C4[C@H](C[C@@](O)(CC4=C3O)C(=O)CO)OC5CC(N)C(O)C(C)O5)O)C(=O)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C14 mock treatment 0.1582 -0.00196 -0.08 0.1525 -0.00441 -0.18 -0.1786 -0.9315 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C15 compound treatment 0.1233 -0.0369 -1.45 0.1256 -0.0313 -1.25 -1.9063 -0.9972 3000146 Bio2_000347 OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C16 mock treatment 0.1828 0.0226 0.89 0.1593 0.00239 0.1 0.6965 0.7784 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C17 compound treatment 0.2039 0.0437 1.72 0.2047 0.0478 1.9 2.5619 0.9987 3103900 Bio2_000348 OC(=O)c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn+3]5([N+]6=C7C=CC6=C(c8ccc2n85)c9ccc(cc9)C(=O)O)n%10c(=C4c%11ccc(cc%11)C(=O)O)ccc%10=C7c%12ccc(cc%12)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C18 mock treatment 0.1621 0.00194 0.08 0.1682 0.0113 0.45 0.3721 0.8154 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C19 compound treatment 0.1782 0.018 0.71 0.3036 0.147 5.84 4.6341 0.7871 3002358 Bio2_000349 COc1cc2CCN(C)[C@@H]3Cc4ccc(OC(=O)c5ccc(cc5)[N+](=O)[O-])c(Oc6ccc(C[C@@H]7N(C)CCc8ccc(Oc(c1OC)c32)cc78)cc6)c4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C20 mock treatment 0.1554 -0.00476 -0.19 0.1472 -0.00971 -0.39 -0.4058 -0.9444 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C21 compound treatment 0.1412 -0.019 -0.75 0.1522 -0.00471 -0.19 -0.6595 -0.8584 3002360 Bio2_000350 *[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C22 mock treatment 0.1619 0.00174 0.07 0.1616 0.00469 0.19 0.1806 0.9071 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C23 mock treatment 0.1463 -0.0139 -0.54 0.1556 -0.00131 -0.05 -0.422 -0.7713 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 C24 mock treatment 0.167 0.00684 0.27 0.1622 0.00529 0.21 0.3392 0.9928 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D01 mock treatment 0.1896 0.0294 1.16 0.1767 0.0198 0.79 1.3757 0.9825 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D02 mock treatment 0.1749 0.0147 0.58 0.1561 -8.09E-4 -0.03 0.3868 0.6667 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D03 compound treatment 0.1696 0.00944 0.37 0.1598 0.00289 0.12 0.3438 0.885 384 Bio2_000351 O=c1[nH]c2ccccc2c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D04 mock treatment 0.1727 0.0125 0.49 0.1526 -0.00431 -0.17 0.2271 0.4352 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D05 compound treatment 0.1191 -0.0411 -1.61 0.1037 -0.0532 -2.12 -2.64 -0.9909 290 Bio2_000352 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)C)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D06 mock treatment 0.1432 -0.017 -0.67 0.1491 -0.00781 -0.31 -0.6912 -0.9398 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D07 compound treatment 0.1731 0.0129 0.51 0.1528 -0.00411 -0.16 0.2438 0.4564 455 Bio2_000353 Cc1ccc(cc1)C(=O)Cn2c3CCCCc3sc2=N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D08 mock treatment 0.1674 0.00724 0.28 0.1519 -0.00501 -0.2 0.0601 0.1729 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D09 compound treatment 0.121 -0.0392 -1.54 0.1098 -0.0471 -1.88 -2.4153 -0.9951 1907770 Bio2_000354 Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D10 mock treatment 0.1537 -0.00646 -0.25 0.1375 -0.0194 -0.77 -0.7263 -0.8924 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D11 compound treatment 0.2195 0.0593 2.33 0.2249 0.068 2.71 3.5644 0.9972 347 Bio2_000355 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D12 mock treatment 0.1569 -0.00326 -0.13 0.1443 -0.0126 -0.5 -0.4458 -0.8599 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D13 compound treatment 0.1561 -0.00406 -0.16 0.164 0.00709 0.28 0.087 0.2681 1907771 Bio2_000356 CC1[C@@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D14 mock treatment 0.1723 0.0121 0.48 0.157 9.14E-5 0.0 0.3399 0.7125 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D15 compound treatment 0.1539 -0.00626 -0.25 0.1597 0.00279 0.11 -0.0953 -0.353 275745 Bio2_000357 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D16 mock treatment 0.1619 0.00174 0.07 0.1561 -8.09E-4 -0.03 0.0256 0.3385 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D17 compound treatment 0.1494 -0.0108 -0.42 0.1441 -0.0128 -0.51 -0.6598 -0.9956 349 Bio2_000358 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D18 mock treatment 0.1653 0.00514 0.2 0.1569 -8.6E-6 0.0 0.1426 0.7059 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D19 compound treatment 0.1867 0.0265 1.04 0.1713 0.0144 0.57 1.1429 0.9603 244 Bio2_000359 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D20 mock treatment 0.1654 0.00524 0.21 0.1523 -0.00461 -0.18 0.0158 0.0572 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D21 compound treatment 0.1486 -0.0116 -0.45 0.1515 -0.00541 -0.22 -0.4736 -0.9419 3002368 Bio2_000360 CC(C)NC[C@H](O)COc1cccc2ccccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D22 mock treatment 0.1306 -0.0296 -1.16 0.1475 -0.00941 -0.37 -1.0864 -0.8901 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D23 mock treatment 0.1557 -0.00446 -0.18 0.1468 -0.0101 -0.4 -0.4087 -0.9305 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 D24 mock treatment 0.1629 0.00274 0.11 0.1699 0.013 0.52 0.4422 0.8363 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E01 mock treatment 0.144 -0.0162 -0.63 0.1635 0.00659 0.26 -0.2633 -0.3832 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E02 mock treatment 0.161 8.41E-4 0.03 0.1732 0.0163 0.65 0.4824 0.7422 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E03 compound treatment 0.157 -0.00316 -0.12 0.1556 -0.00131 -0.05 -0.1246 -0.9258 413 Bio2_000361 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E04 mock treatment 0.1605 3.41E-4 0.01 0.1633 0.00639 0.25 0.1895 0.7433 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E05 compound treatment 0.1388 -0.0214 -0.84 0.1547 -0.00221 -0.09 -0.6557 -0.777 1907772 Bio2_000362 CC(=O)[C@H]1[C@@H](CC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E06 mock treatment 0.1598 -3.59E-4 -0.01 0.1711 0.0142 0.57 0.3898 0.6893 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E07 compound treatment 0.1265 -0.0337 -1.32 0.1287 -0.0282 -1.12 -1.73 -0.9967 386 Bio2_000363 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E08 mock treatment 0.1713 0.0111 0.44 0.1622 0.00529 0.21 0.4587 0.9439 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E09 compound treatment 0.1586 -0.00156 -0.06 0.1569 -8.6E-6 0.0 -0.0436 -0.711 2080384 Bio2_000364 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E10 mock treatment 0.1745 0.0143 0.56 0.1605 0.00359 0.14 0.4997 0.8594 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E11 compound treatment 0.3405 0.18 7.09 0.351 0.194 7.73 10.4793 0.9991 415 Bio2_000365 FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E12 mock treatment 0.1662 0.00604 0.24 0.1535 -0.00341 -0.14 0.0718 0.2626 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E13 compound treatment 0.1605 3.41E-4 0.01 0.1521 -0.00481 -0.19 -0.126 -0.656 3002452 Bio2_000366 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E14 mock treatment 0.1702 0.01 0.39 0.1658 0.00889 0.35 0.5295 0.9986 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E15 compound treatment 0.1689 0.00874 0.34 0.1761 0.0192 0.76 0.7836 0.9348 3104393 Bio2_000367 CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E16 mock treatment 0.1715 0.0113 0.45 0.1653 0.00839 0.33 0.5515 0.99 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E17 compound treatment 0.1796 0.0194 0.76 1.0076 0.851 33.89 24.5069 0.7229 3103903 Bio2_000368 Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E18 mock treatment 0.1794 0.0192 0.76 0.1737 0.0168 0.67 1.0077 0.9981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E19 compound treatment 1.4481 1.29 50.61 1.7298 1.57 62.67 80.1013 0.9944 576 Bio2_000369 Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(=N)N)c4ccccc34)c5ccccc15 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E20 mock treatment 0.1678 0.00764 0.3 0.1639 0.00699 0.28 0.4093 0.9993 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E21 compound treatment 0.1629 0.00274 0.11 0.1619 0.00499 0.2 0.2168 0.9585 162 Bio2_000370 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E22 mock treatment 0.1568 -0.00336 -0.13 0.1631 0.00619 0.25 0.0811 0.2899 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E23 mock treatment 0.1633 0.00314 0.12 0.1651 0.00819 0.33 0.3181 0.9115 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 E24 mock treatment 0.1733 0.0131 0.52 0.1743 0.0174 0.69 0.8551 0.9895 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F01 mock treatment 0.1877 0.0275 1.08 0.1777 0.0208 0.83 1.351 0.9913 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F02 mock treatment 0.1698 0.00964 0.38 0.1623 0.00539 0.21 0.4198 0.9639 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F03 compound treatment 0.146 -0.0142 -0.56 0.1497 -0.00721 -0.29 -0.5965 -0.9527 3002455 Bio2_000371 *[C@H]1O[C@H]([C@H](O)[C@@H]1NC(=O)C(N)Cc2ccccc2)n3cnc4c(ncnc34)N(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F04 mock treatment 0.1647 0.00454 0.18 0.1489 -0.00801 -0.32 -0.0994 -0.272 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F05 compound treatment 0.1365 -0.0237 -0.93 0.1368 -0.0201 -0.8 -1.2239 -0.9973 1907773 Bio2_000372 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccc4OCOc4c3)c5ccccn5 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F06 mock treatment 0.1678 0.00764 0.3 0.1668 0.00989 0.39 0.491 0.991 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F07 compound treatment 0.3754 0.215 8.46 0.4172 0.26 10.37 13.3141 0.9949 1000035 Bio2_000373 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F08 mock treatment 0.1733 0.0131 0.52 0.1582 0.00129 0.05 0.4015 0.7737 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F09 compound treatment 0.2734 0.113 4.45 0.3422 0.185 7.38 8.3669 0.9706 353 Bio2_000374 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F10 mock treatment 0.16 -1.59E-4 -0.01 0.1469 -0.01 -0.4 -0.2864 -0.7181 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F11 compound treatment 0.1929 0.0327 1.29 0.2405 0.0836 3.33 3.2648 0.9144 3104890 Bio2_000375 CO[C@@H]1CC(CC(C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F12 mock treatment 0.1635 0.00334 0.13 0.1458 -0.0111 -0.44 -0.2201 -0.4768 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F13 compound treatment 0.1712 0.011 0.43 0.1402 -0.0167 -0.67 -0.1639 -0.2063 1907774 Bio2_000376 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F14 mock treatment 0.1745 0.0143 0.56 0.1548 -0.00211 -0.08 0.3391 0.5951 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F15 compound treatment 0.1735 0.0133 0.52 0.1634 0.00649 0.26 0.5536 0.947 285 Bio2_000377 O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C2CCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F16 mock treatment 0.1651 0.00494 0.19 0.1595 0.00259 0.1 0.2103 0.9563 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F17 compound treatment 0.1753 0.0151 0.59 0.2034 0.0465 1.85 1.7305 0.8895 151 Bio2_000378 CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F18 mock treatment 0.1821 0.0219 0.86 0.1668 0.00989 0.39 0.8883 0.9371 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F19 compound treatment 0.1557 -0.00446 -0.18 0.1422 -0.0147 -0.59 -0.5383 -0.88 291 Bio2_000379 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F20 mock treatment 0.1481 -0.0121 -0.47 0.1539 -0.00301 -0.12 -0.4198 -0.8589 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F21 compound treatment 0.6412 0.481 18.9 0.2165 0.0596 2.37 15.0455 0.7897 320 Bio2_000380 CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F22 mock treatment 0.1719 0.0117 0.46 0.1668 0.00989 0.39 0.6049 0.9969 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F23 mock treatment 0.145 -0.0152 -0.6 0.1804 0.0235 0.94 0.2406 0.2169 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 F24 mock treatment 0.1681 0.00794 0.31 0.168 0.0111 0.44 0.5331 0.9855 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G01 mock treatment 0.137 -0.0232 -0.91 0.1652 0.00829 0.33 -0.4099 -0.4234 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G02 mock treatment 0.1438 -0.0164 -0.64 0.1541 -0.00281 -0.11 -0.5337 -0.8179 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G03 compound treatment 0.1455 -0.0147 -0.58 0.1479 -0.00901 -0.36 -0.6611 -0.9741 152 Bio2_000381 Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G04 mock treatment 0.1554 -0.00476 -0.19 0.1598 0.00289 0.12 -0.0508 -0.2312 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G05 compound treatment 0.1834 0.0232 0.91 0.1898 0.0329 1.31 1.5725 0.9844 1298 Bio2_000382 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G06 mock treatment 0.1586 -0.00156 -0.06 0.1571 1.91E-4 0.01 -0.0379 -0.6143 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G07 compound treatment 0.1534 -0.00676 -0.27 0.153 -0.00391 -0.16 -0.2979 -0.9676 414 Bio2_000383 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G08 mock treatment 0.1538 -0.00636 -0.25 0.15 -0.00691 -0.28 -0.3713 -0.9988 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G09 compound treatment 0.117 -0.0432 -1.7 0.114 -0.0429 -1.71 -2.4081 -1.0 607 Bio2_000384 Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G10 mock treatment 0.1703 0.0101 0.4 0.1583 0.00139 0.06 0.321 0.7978 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G11 compound treatment 0.1502 -0.00996 -0.39 0.1474 -0.00951 -0.38 -0.5446 -0.9999 3002468 Bio2_000385 NCCNOc1cccc2cnccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G12 mock treatment 0.1769 0.0167 0.66 0.1568 -1.09E-4 0.0 0.4621 0.7024 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G13 compound treatment 0.1546 -0.00556 -0.22 0.1654 0.00849 0.34 0.0848 0.2105 610 Bio2_000386 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G14 mock treatment 0.1665 0.00634 0.25 0.1656 0.00869 0.35 0.4211 0.987 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G15 compound treatment 0.1557 -0.00446 -0.18 0.1575 5.91E-4 0.02 -0.1072 -0.6066 609 Bio2_000387 NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G16 mock treatment 0.1794 0.0192 0.76 0.153 -0.00391 -0.16 0.4245 0.5499 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G17 compound treatment 0.2512 0.091 3.58 0.3243 0.167 6.67 7.2457 0.9574 611 Bio2_000388 COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G18 mock treatment 0.1737 0.0135 0.53 0.1653 0.00839 0.33 0.6127 0.9749 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G19 compound treatment 0.1647 0.00454 0.18 0.1591 0.00219 0.09 0.1879 0.9459 465 Bio2_000389 NCCc1c[nH]cn1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G20 mock treatment 0.1651 0.00494 0.19 0.1649 0.00799 0.32 0.3624 0.9719 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G21 compound treatment 0.1451 -0.0151 -0.59 0.1632 0.00629 0.25 -0.2412 -0.3753 239 Bio2_000390 CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(=O)C)OCOC(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G22 mock treatment 0.1557 -0.00446 -0.18 0.1651 0.00819 0.33 0.1069 0.2885 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G23 mock treatment 0.1262 -0.034 -1.33 0.1347 -0.0222 -0.88 -1.5693 -0.9801 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 G24 mock treatment 0.1554 -0.00476 -0.19 0.1495 -0.00741 -0.3 -0.341 -0.9757 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H01 mock treatment 0.1894 0.0292 1.15 0.1555 -0.00141 -0.06 0.7728 0.6718 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H02 mock treatment 0.1767 0.0165 0.65 0.1438 -0.0131 -0.52 0.0903 0.1083 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H03 compound treatment 0.1636 0.00344 0.14 0.1531 -0.00381 -0.15 -0.0117 -0.0575 3104891 Bio2_000391 CC(=O)OCOC(P(=O)OCOC(=O)C)c1cc(ccc1Oc2ccc(Br)cc2)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H04 mock treatment 0.1706 0.0104 0.41 0.1272 -0.0297 -1.18 -0.5469 -0.4365 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H05 compound treatment 0.1667 0.00654 0.26 0.1529 -0.00401 -0.16 0.0688 0.2274 1907775 Bio2_000392 CS(=O)(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H06 mock treatment 0.1513 -0.00886 -0.35 0.157 9.14E-5 0.0 -0.2436 -0.6997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H07 compound treatment 0.2776 0.117 4.62 0.3418 0.185 7.37 8.4723 0.9746 457 Bio2_000393 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H08 mock treatment 0.1528 -0.00736 -0.29 0.1392 -0.0177 -0.71 -0.7034 -0.9224 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H09 compound treatment 0.8254 0.665 26.14 1.4349 1.28 50.92 54.4901 0.952 1000586 Bio2_000394 O/N=C\1/C(=C\2/C(=O)Nc3ccccc23)/Nc4ccccc14 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H10 mock treatment 0.1606 4.41E-4 0.02 0.1319 -0.025 -1.0 -0.6923 -0.6947 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H11 compound treatment 0.1705 0.0103 0.41 0.1447 -0.0122 -0.49 -0.0566 -0.0893 3104892 Bio2_000395 O=C/1Nc2ccccc2\C1=C/3\Nc4ccccc4C3=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H12 mock treatment 0.1368 -0.0234 -0.92 0.1418 -0.0151 -0.6 -1.0747 -0.9791 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H13 compound treatment 0.1617 0.00154 0.06 0.1509 -0.00601 -0.24 -0.1265 -0.5121 429 Bio2_000396 NCCc1c[nH]c2ccc(O)cc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H14 mock treatment 0.1663 0.00614 0.24 0.1345 -0.0224 -0.89 -0.4607 -0.4981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H15 compound treatment 1.2393 1.08 42.41 2.1484 1.99 79.35 86.0927 0.9569 2269 Bio2_000397 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H16 mock treatment 0.1656 0.00544 0.21 0.1458 -0.0111 -0.44 -0.1618 -0.3291 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H17 compound treatment 0.1709 0.0107 0.42 0.151 -0.00591 -0.24 0.132 0.2731 2301 Bio2_000398 O=C1CCc2c(O1)ccc3ccccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H18 mock treatment 0.1611 9.41E-4 0.04 0.1442 -0.0127 -0.51 -0.3319 -0.6537 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H19 compound treatment 0.1526 -0.00756 -0.3 0.1368 -0.0201 -0.8 -0.7766 -0.9088 650 Bio2_000399 CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H20 mock treatment 0.1562 -0.00396 -0.16 0.1455 -0.0114 -0.45 -0.4314 -0.898 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H21 compound treatment 1.8049 1.64 64.63 1.7389 1.58 63.03 90.272 0.9999 648 Bio2_000400 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H22 mock treatment 0.1538 -0.00636 -0.25 0.1409 -0.016 -0.64 -0.6277 -0.9163 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H23 mock treatment 0.1337 -0.0265 -1.04 0.1398 -0.0171 -0.68 -1.2172 -0.979 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 H24 mock treatment 0.148 -0.0122 -0.48 0.1548 -0.00211 -0.08 -0.3973 -0.8189 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I01 mock treatment 0.1554 -0.00476 -0.19 0.1546 -0.00231 -0.09 -0.1973 -0.9466 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I02 mock treatment 0.1583 -0.00186 -0.07 0.1707 0.0138 0.55 0.3369 0.6078 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I03 compound treatment 0.1021 -0.0581 -2.28 0.1107 -0.0462 -1.84 -2.9151 -0.9943 369 Bio2_000401 CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I04 mock treatment 0.1408 -0.0194 -0.76 0.1476 -0.00931 -0.37 -0.8002 -0.9455 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I05 compound treatment 0.1524 -0.00776 -0.3 0.1396 -0.0173 -0.69 -0.7032 -0.9326 1001953 Bio2_000402 C/C=C/1\C2Cc3[nH]c(=O)ccc3C1(N)CC(=C2)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I06 mock treatment 0.1705 0.0103 0.41 0.1716 0.0147 0.59 0.7013 0.9841 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I07 compound treatment 0.1562 -0.00396 -0.16 0.1637 0.00679 0.27 0.0813 0.2606 1907776 Bio2_000403 CC(C)[C@H](O)CCC(C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I08 mock treatment 0.1636 0.00344 0.14 0.1566 -3.09E-4 -0.01 0.0869 0.6402 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I09 compound treatment 0.1614 0.00124 0.05 0.1812 0.0243 0.97 0.7189 0.7418 3002553 Bio2_000404 C[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I10 mock treatment 0.1466 -0.0136 -0.53 0.1574 4.91E-4 0.02 -0.3629 -0.6807 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I11 compound treatment 1.4527 1.29 50.79 1.6206 1.46 58.32 77.1526 0.9976 2797 Bio2_000405 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I12 mock treatment 0.1698 0.00964 0.38 0.172 0.0151 0.6 0.6931 0.9752 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I13 compound treatment 0.3074 0.147 5.79 0.3067 0.15 5.97 8.3115 0.9999 3002555 Bio2_000406 *CC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I14 mock treatment 0.1651 0.00494 0.19 0.1807 0.0238 0.95 0.8076 0.8346 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I15 compound treatment 0.1529 -0.00726 -0.29 0.1409 -0.016 -0.64 -0.6527 -0.9342 1505 Bio2_000407 CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I16 mock treatment 0.1649 0.00474 0.19 0.1621 0.00519 0.21 0.278 0.9986 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I17 compound treatment 0.2156 0.0554 2.18 0.29 0.133 5.3 5.2901 0.9228 1054783 Bio2_000408 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I18 mock treatment 0.1548 -0.00536 -0.21 0.1591 0.00219 0.09 -0.0872 -0.3824 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I19 compound treatment 0.3389 0.179 7.02 0.5004 0.343 13.69 14.6439 0.952 422 Bio2_000409 Oc1cccc2C(=O)C=CC(=O)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I20 mock treatment 0.1641 0.00394 0.15 0.1735 0.0166 0.66 0.5769 0.8498 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I21 compound treatment 0.1475 -0.0127 -0.5 0.1624 0.00549 0.22 -0.197 -0.3626 1907777 Bio2_000410 COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I22 mock treatment 0.1659 0.00574 0.23 0.173 0.0161 0.64 0.6129 0.9017 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I23 mock treatment 0.1652 0.00504 0.2 0.1849 0.028 1.12 0.9287 0.8199 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 I24 mock treatment 0.1705 0.0103 0.41 0.1637 0.00679 0.27 0.4787 0.9805 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J01 mock treatment 0.1875 0.0273 1.07 0.1668 0.00989 0.39 1.0384 0.9074 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J02 mock treatment 0.1773 0.0171 0.67 0.1687 0.0118 0.47 0.8085 0.9845 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J03 compound treatment 0.1855 0.0253 1.0 0.1439 -0.013 -0.52 0.3377 0.3008 837968 Bio2_000411 Nc1ncnc2n(cnc12)C3CCCO3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J04 mock treatment 0.1694 0.00924 0.36 0.1481 -0.00881 -0.35 0.0086 0.0171 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J05 compound treatment 0.167 0.00684 0.27 0.1632 0.00629 0.25 0.3673 0.9994 790507 Bio2_000412 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J06 mock treatment 0.1945 0.0343 1.35 0.156 -9.09E-4 -0.04 0.9286 0.6879 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J07 compound treatment 0.3334 0.173 6.81 0.4655 0.309 12.3 13.5078 0.9611 3104896 Bio2_000413 CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J08 mock treatment 0.1609 7.41E-4 0.03 0.1649 0.00799 0.32 0.2457 0.7686 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J09 compound treatment 0.0823 -0.0779 -3.06 0.0787 -0.0782 -3.12 -4.3668 -1.0 197 Bio2_000414 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J10 mock treatment 0.1609 7.41E-4 0.03 0.1404 -0.0165 -0.66 -0.4445 -0.6751 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J11 compound treatment 0.1423 -0.0179 -0.7 0.1309 -0.026 -1.04 -1.229 -0.982 368 Bio2_000415 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J12 mock treatment 0.1536 -0.00656 -0.26 0.1481 -0.00881 -0.35 -0.4304 -0.9885 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J13 compound treatment 0.2197 0.0595 2.34 0.244 0.0871 3.47 4.1081 0.9816 1000045 Bio2_000416 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J14 mock treatment 0.1539 -0.00626 -0.25 0.1453 -0.0116 -0.46 -0.501 -0.9563 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J15 compound treatment 0.1977 0.0375 1.48 0.1991 0.0422 1.68 2.2318 0.9979 658 Bio2_000417 Clc1cc(Cl)cc(/C=C(\C#N)/c2cccnc2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J16 mock treatment 0.1659 0.00574 0.23 0.1379 -0.019 -0.76 -0.376 -0.4758 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J17 compound treatment 0.1679 0.00774 0.3 0.1434 -0.0135 -0.54 -0.1655 -0.2677 370 Bio2_000418 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J18 mock treatment 0.1553 -0.00486 -0.19 0.1544 -0.00251 -0.1 -0.2057 -0.9544 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J19 compound treatment 0.1711 0.0109 0.43 0.1664 0.00949 0.38 0.5714 0.998 358 Bio2_000419 N[C@@H](CCCNC(=S)N)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J20 mock treatment 0.1752 0.015 0.59 0.1485 -0.00841 -0.34 0.181 0.2665 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J21 compound treatment 0.1636 0.00344 0.14 0.1682 0.0113 0.45 0.4137 0.8807 572 Bio2_000420 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J22 mock treatment 0.1558 -0.00436 -0.17 0.1596 0.00269 0.11 -0.0453 -0.2241 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J23 mock treatment 0.1431 -0.0171 -0.67 0.1671 0.0102 0.41 -0.1869 -0.2385 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 J24 mock treatment 0.1483 -0.0119 -0.47 0.1765 0.0196 0.78 0.2224 0.2447 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K01 mock treatment 0.1323 -0.0279 -1.09 0.1728 0.0159 0.63 -0.3264 -0.2581 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K02 mock treatment 0.1426 -0.0176 -0.69 0.1667 0.00979 0.39 -0.2121 -0.2675 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K03 compound treatment 0.111 -0.0492 -1.93 0.1508 -0.00611 -0.24 -1.5381 -0.79 3419827 Bio2_000421 CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c6cccc7cnccc67 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K04 mock treatment 0.1728 0.0126 0.5 0.1601 0.00319 0.13 0.4412 0.8604 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K05 compound treatment 0.1493 -0.0109 -0.43 0.1797 0.0228 0.91 0.3404 0.3392 1907778 Bio2_000422 *[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K06 mock treatment 0.1741 0.0139 0.55 0.1628 0.00589 0.23 0.5534 0.9284 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K07 compound treatment 0.1556 -0.00456 -0.18 0.1392 -0.0177 -0.71 -0.6256 -0.8594 3104897 Bio2_000423 CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@@H](N)CS 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K08 mock treatment 0.1874 0.0272 1.07 0.1564 -5.09E-4 -0.02 0.7426 0.6936 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K09 compound treatment 0.294 0.134 5.26 0.9184 0.761 30.34 25.1727 0.8175 1908 Bio2_000424 [O-][n+]1onc(c1C#N)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K10 mock treatment 0.19 0.0298 1.17 0.154 -0.00291 -0.12 0.7472 0.6341 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K11 compound treatment 0.1988 0.0386 1.52 0.2104 0.0535 2.13 2.5807 0.9862 3001166 Bio2_000425 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K12 mock treatment 0.1653 0.00514 0.2 0.1678 0.0109 0.43 0.4497 0.9395 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K13 compound treatment 0.241 0.0808 3.18 0.3881 0.231 9.21 8.7597 0.899 284 Bio2_000426 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K14 mock treatment 0.1609 7.41E-4 0.03 0.1642 0.00729 0.29 0.226 0.7741 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K15 compound treatment 0.1441 -0.0161 -0.63 0.1553 -0.00161 -0.06 -0.4915 -0.7749 1907779 Bio2_000427 CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K16 mock treatment 0.1792 0.019 0.75 0.1886 0.0317 1.26 1.4219 0.9688 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K17 compound treatment 0.1783 0.0181 0.71 0.1728 0.0159 0.63 0.9518 0.9983 3104898 Bio2_000428 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K18 mock treatment 0.1633 0.00314 0.12 0.1604 0.00349 0.14 0.1856 0.9982 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K19 compound treatment 2.3032 2.14 84.21 2.2273 2.07 82.49 117.878 0.9999 1954 Bio2_000429 Cc1ccc(cc1)S(=O)(=O)/C=C/C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K20 mock treatment 0.1579 -0.00226 -0.09 0.1839 0.027 1.08 0.6977 0.6465 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K21 compound treatment 0.1696 0.00944 0.37 0.1904 0.0335 1.33 1.2059 0.8707 1002387 Bio2_000430 Oc1ccc(C=C(C#N)C#N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K22 mock treatment 0.1764 0.0162 0.64 0.1685 0.0116 0.46 0.7779 0.9874 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K23 mock treatment 0.1525 -0.00766 -0.3 0.1711 0.0142 0.57 0.187 0.2919 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 K24 mock treatment 0.1741 0.0139 0.55 0.1647 0.00779 0.31 0.6069 0.9638 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L01 mock treatment 0.1583 -0.00186 -0.07 0.1426 -0.0143 -0.57 -0.4548 -0.7912 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L02 mock treatment 0.1647 0.00454 0.18 0.1723 0.0154 0.61 0.5598 0.8765 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L03 compound treatment 1.8204 1.66 65.24 2.3217 2.16 86.25 107.122 0.9905 566 Bio2_000431 COc1cc(/C=C(\C#N)/C(=O)N)cc(CSc2nc3ccccc3s2)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L04 mock treatment 0.1664 0.00624 0.25 0.1445 -0.0124 -0.49 -0.1762 -0.3192 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L05 compound treatment 0.1808 0.0206 0.81 0.1575 5.91E-4 0.02 0.5902 0.7273 1907780 Bio2_000432 COC1=CC(=O)OC(C1)/C=C/c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L06 mock treatment 0.171 0.0108 0.43 0.1484 -0.00851 -0.34 0.0615 0.113 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L07 compound treatment 0.1843 0.0241 0.95 0.1448 -0.0121 -0.48 0.3297 0.3098 431 Bio2_000433 C(CN(Cc1ccccn1)Cc2ccccn2)N(Cc3ccccn3)Cc4ccccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L08 mock treatment 0.1644 0.00424 0.17 0.1502 -0.00671 -0.27 -0.0712 -0.2259 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L09 compound treatment 0.2073 0.0471 1.85 0.2298 0.0729 2.9 3.3635 0.9764 199 Bio2_000434 C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L10 mock treatment 0.1679 0.00774 0.3 0.1474 -0.00951 -0.38 -0.0528 -0.1086 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L11 compound treatment 0.165 0.00484 0.19 0.1544 -0.00251 -0.1 0.0638 0.2971 437 Bio2_000435 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L12 mock treatment 0.1509 -0.00926 -0.36 0.1458 -0.0111 -0.44 -0.5702 -0.9953 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L13 compound treatment 0.3686 0.208 8.19 0.371 0.214 8.53 11.8236 0.9998 3001422 Bio2_000436 *C1OC(OC2OC(CC(O)C3OC(C(O)C3O)n4ccc(=O)[nH]c4=O)C(O)C(O)C2NC(=O)/C=C\*C(C)C)C(NC(=O)C)C(O)C1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L14 mock treatment 0.1555 -0.00466 -0.18 0.1543 -0.00261 -0.1 -0.2029 -0.964 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L15 compound treatment 0.1874 0.0272 1.07 0.1869 0.03 1.19 1.6019 0.9985 203 Bio2_000437 NC(=C(C#N)C#N)/C(=C/c1ccc2[nH]ccc2c1)/C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L16 mock treatment 0.1594 -7.59E-4 -0.03 0.1682 0.0113 0.45 0.297 0.6588 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L17 compound treatment 0.2991 0.139 5.46 0.418 0.261 10.4 11.2165 0.9547 553 Bio2_000438 Oc1cc(C=C(C#N)C#N)ccc1[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L18 mock treatment 0.159 -0.00116 -0.05 0.1475 -0.00941 -0.37 -0.2973 -0.7872 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L19 compound treatment 0.1678 0.00764 0.3 0.1764 0.0195 0.78 0.7615 0.9145 568 Bio2_000439 COc1ccc(C=C(C#N)C#N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L20 mock treatment 0.1674 0.00724 0.28 0.153 -0.00391 -0.16 0.0911 0.2808 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L21 compound treatment 0.2804 0.12 4.73 0.3527 0.196 7.8 8.8572 0.9711 5 Bio2_000440 CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L22 mock treatment 0.1594 -7.59E-4 -0.03 0.1522 -0.00471 -0.19 -0.1537 -0.8094 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L23 mock treatment 0.1617 0.00154 0.06 0.1884 0.0315 1.25 0.93 0.7404 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 L24 mock treatment 0.1511 -0.00906 -0.36 0.1586 0.00169 0.07 -0.2041 -0.5632 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M01 mock treatment 0.1378 -0.0224 -0.88 0.1485 -0.00841 -0.34 -0.8582 -0.9126 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M02 mock treatment 0.1538 -0.00636 -0.25 0.1416 -0.0153 -0.61 -0.608 -0.9224 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M03 compound treatment 0.1639 0.00374 0.15 0.1454 -0.0115 -0.46 -0.2203 -0.4575 423 Bio2_000441 COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M04 mock treatment 0.1526 -0.00756 -0.3 0.1608 0.00389 0.16 -0.1004 -0.2997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M05 compound treatment 0.1387 -0.0215 -0.84 0.1451 -0.0118 -0.47 -0.929 -0.962 321 Bio2_000442 O=c1cc(oc2c(cccc12)c3ccccc3)N4CCOCC4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M06 mock treatment 0.1586 -0.00156 -0.06 0.1523 -0.00461 -0.18 -0.1732 -0.8945 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M07 compound treatment 0.2009 0.0407 1.6 0.2053 0.0484 1.93 2.4954 0.9957 243 Bio2_000443 O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M08 mock treatment 0.1636 0.00344 0.14 0.1507 -0.00621 -0.25 -0.0793 -0.2813 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M09 compound treatment 0.1573 -0.00286 -0.11 0.157 9.14E-5 0.0 -0.0769 -0.6838 1059329 Bio2_000444 Nc1ncnc2n(cc(I)c12)C3OC(CO)C(O)C3O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M10 mock treatment 0.1456 -0.0146 -0.57 0.1553 -0.00161 -0.06 -0.4499 -0.7814 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M11 compound treatment 0.0959 -0.0643 -2.53 0.0915 -0.0654 -2.61 -3.6283 -0.9999 3104900 Bio2_000445 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M12 mock treatment 0.1524 -0.00776 -0.3 0.1619 0.00499 0.2 -0.075 -0.206 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M13 compound treatment 0.5382 0.378 14.86 0.8085 0.652 25.96 28.862 0.9649 192 Bio2_000446 CCCCC(C)/C=C(\C)/C=C(\C)/C(=O)NC1=CC(O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)C3OC3C1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M14 mock treatment 0.1573 -0.00286 -0.11 0.1576 6.91E-4 0.03 -0.06 -0.5184 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M15 compound treatment 0.1851 0.0249 0.98 0.211 0.0541 2.16 2.217 0.9364 907409 Bio2_000447 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M16 mock treatment 0.1594 -7.59E-4 -0.03 0.1599 0.00299 0.12 0.0632 0.5143 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M17 compound treatment 2.01 1.85 72.69 2.1499 1.99 79.41 107.5503 0.999 419 Bio2_000448 CC1=NN(C(=O)C1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M18 mock treatment 0.1515 -0.00866 -0.34 0.1607 0.00379 0.15 -0.1338 -0.3594 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M19 compound treatment 0.8327 0.673 26.43 1.1075 0.951 37.87 45.469 0.9845 3002144 Bio2_000449 CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)[S+](C)S2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M20 mock treatment 0.1665 0.00634 0.25 0.1691 0.0122 0.49 0.5197 0.9519 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M21 compound treatment 0.1454 -0.0148 -0.58 0.1526 -0.00431 -0.17 -0.5315 -0.8787 638 Bio2_000450 C/C(=C(\C#N)/C(=O)Nc1cc(Br)ccc1Br)/O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M22 mock treatment 0.1662 0.00604 0.24 0.1611 0.00419 0.17 0.2859 0.9852 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M23 mock treatment 0.1598 -3.59E-4 -0.01 0.1752 0.0183 0.73 0.5054 0.6933 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 M24 mock treatment 0.1514 -0.00876 -0.34 0.1677 0.0108 0.43 0.0606 0.1101 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N01 mock treatment 0.1788 0.0186 0.73 0.1654 0.00849 0.34 0.7572 0.9384 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N02 mock treatment 0.1611 9.41E-4 0.04 0.1425 -0.0144 -0.57 -0.3798 -0.6602 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N03 compound treatment 0.1334 -0.0268 -1.05 0.1249 -0.032 -1.28 -1.6453 -0.9954 3104901 Bio2_000451 CCCc1cc(OC)ccc1C.CC12CCCCC2CCC1NCCCCCCN3C(=O)C=CC3=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N04 mock treatment 0.17 0.00984 0.39 0.1714 0.0145 0.58 0.6817 0.981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N05 compound treatment 2.0194 1.86 73.06 2.1301 1.97 78.62 107.2537 0.9993 325 Bio2_000452 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N06 mock treatment 0.1666 0.00644 0.25 0.1508 -0.00611 -0.24 0.0069 0.0196 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N07 compound treatment 0.1656 0.00544 0.21 0.1532 -0.00371 -0.15 0.0467 0.1797 2430 Bio2_000453 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N08 mock treatment 0.1571 -0.00306 -0.12 0.1601 0.00319 0.13 0.0049 0.0281 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N09 compound treatment 0.1675 0.00734 0.29 0.1349 -0.022 -0.88 -0.4161 -0.4507 3002149 Bio2_000454 *[C@@H]1[C@H]([C@@H]2CN(C[C@](O)(CC)C2)CCc3c1[nH]c4ccccc34)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](O)[C@]7(O)C(=O)OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N10 mock treatment 0.177 0.0168 0.66 0.1545 -0.00241 -0.1 0.4001 0.5983 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N11 compound treatment 0.1494 -0.0108 -0.42 0.1302 -0.0267 -1.06 -1.0514 -0.9182 3002210 Bio2_000455 *CCCCCCNOc1cccc2c(Cl)cccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N12 mock treatment 0.1576 -0.00256 -0.1 0.1474 -0.00951 -0.38 -0.339 -0.8648 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N13 compound treatment 0.2478 0.0876 3.44 0.2313 0.0744 2.96 4.5311 0.9972 293 Bio2_000456 COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)C4CCC5=O)OC(=O)C)[C@]1(C)c23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N14 mock treatment 0.1654 0.00524 0.21 0.1519 -0.00501 -0.2 0.0045 0.0158 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N15 compound treatment 0.1584 -0.00176 -0.07 0.1445 -0.0124 -0.49 -0.3985 -0.7982 677 Bio2_000457 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N16 mock treatment 0.1595 -6.59E-4 -0.03 0.1438 -0.0131 -0.52 -0.3876 -0.7413 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N17 compound treatment 1.3459 1.19 46.6 1.3139 1.16 46.1 65.5442 1.0 3000363 Bio2_000458 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N18 mock treatment 0.1703 0.0101 0.4 0.1698 0.0129 0.51 0.645 0.9921 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N19 compound treatment 0.1773 0.0171 0.67 0.1923 0.0354 1.41 1.4734 0.9428 207 Bio2_000459 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)/C=C/S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N20 mock treatment 0.1657 0.00554 0.22 0.1663 0.00939 0.37 0.4186 0.9668 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N21 compound treatment 0.1689 0.00874 0.34 0.1936 0.0367 1.46 1.2766 0.8501 352 Bio2_000460 CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N22 mock treatment 0.1728 0.0126 0.5 0.1814 0.0245 0.98 1.0413 0.9509 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N23 mock treatment 0.1542 -0.00596 -0.23 0.1616 0.00469 0.19 -0.0334 -0.1115 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 N24 mock treatment 0.1543 -0.00586 -0.23 0.1514 -0.00551 -0.22 -0.318 -0.9997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O01 mock treatment 0.1575 -0.00266 -0.1 0.1678 0.0109 0.43 0.233 0.5219 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O02 mock treatment 0.1298 -0.0304 -1.19 0.1479 -0.00901 -0.36 -1.0974 -0.8808 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O03 compound treatment 0.2861 0.126 4.95 0.3699 0.213 8.49 9.5002 0.967 3002219 Bio2_000461 *CCC(NC(=O)c1ccc(cc1)N(C)Cc2cnc3nc(N)nc(N)c3n2)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O04 mock treatment 0.1489 -0.0113 -0.44 0.1299 -0.027 -1.08 -1.0738 -0.9229 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O05 compound treatment 0.1455 -0.0147 -0.58 0.1472 -0.00971 -0.39 -0.6808 -0.9812 1001921 Bio2_000462 Clc1ccc(cn1)C2CC3CCC2N3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O06 mock treatment 0.1396 -0.0206 -0.81 0.1317 -0.0252 -1.0 -1.2815 -0.9942 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O07 compound treatment 0.1315 -0.0287 -1.13 0.1399 -0.017 -0.68 -1.2755 -0.9705 381 Bio2_000463 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CCCC(=O)O3)[C@@H]12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O08 mock treatment 0.1352 -0.025 -0.98 0.1491 -0.00781 -0.31 -0.9135 -0.8878 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O09 compound treatment 0.1707 0.0105 0.41 0.1767 0.0198 0.79 0.8505 0.9548 1000019 Bio2_000464 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O10 mock treatment 0.1432 -0.017 -0.67 0.1405 -0.0164 -0.65 -0.9335 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O11 compound treatment 0.1152 -0.045 -1.77 0.1309 -0.026 -1.04 -1.982 -0.9677 281 Bio2_000465 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O12 mock treatment 0.1474 -0.0128 -0.5 0.1532 -0.00371 -0.15 -0.459 -0.8782 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O13 compound treatment 0.136 -0.0242 -0.95 0.134 -0.0229 -0.91 -1.3167 -0.9998 3002225 Bio2_000466 Clc1cccc2c(cccc12)S(=O)(=O)N3CC*CCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O14 mock treatment 0.1384 -0.0218 -0.86 0.1256 -0.0313 -1.25 -1.4867 -0.983 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O15 compound treatment 0.1339 -0.0263 -1.03 0.1577 7.91E-4 0.03 -0.7074 -0.6852 438 Bio2_000467 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O16 mock treatment 0.158 -0.00216 -0.08 0.1742 0.0173 0.69 0.4272 0.6154 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O17 compound treatment 1.4261 1.27 49.75 1.3679 1.21 48.25 69.2941 0.9999 656 Bio2_000468 Oc1c(Br)cc(/C=C/2\C(=O)Nc3ccc(I)cc23)cc1Br 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O18 mock treatment 0.1443 -0.0159 -0.62 0.1709 0.014 0.56 -0.0465 -0.0556 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O19 compound treatment 0.1306 -0.0296 -1.16 0.136 -0.0209 -0.83 -1.4104 -0.9867 3104902 Bio2_000469 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)C/C=C(\C)/OO)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O20 mock treatment 0.1351 -0.0251 -0.98 0.1405 -0.0164 -0.65 -1.1586 -0.9802 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O21 compound treatment 0.1442 -0.016 -0.63 0.1555 -0.00141 -0.06 -0.4831 -0.7673 1907781 Bio2_000470 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)C3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O22 mock treatment 0.152 -0.00816 -0.32 0.1631 0.00619 0.25 -0.0523 -0.1292 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O23 mock treatment 0.1478 -0.0124 -0.49 0.1598 0.00289 0.12 -0.262 -0.5248 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 O24 mock treatment 0.1571 -0.00306 -0.12 0.1589 0.00199 0.08 -0.0289 -0.2006 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P01 mock treatment 0.1457 -0.0145 -0.57 0.1444 -0.0125 -0.5 -0.7542 -0.9979 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P02 mock treatment 0.1601 -5.89E-5 0.0 0.1394 -0.0175 -0.7 -0.4949 -0.7095 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P03 compound treatment 0.1513 -0.00886 -0.35 0.1663 0.00939 0.37 0.0184 0.036 201 Bio2_000471 COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P04 mock treatment 0.1483 -0.0119 -0.47 0.13 -0.0269 -1.07 -1.0876 -0.9304 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P05 compound treatment 0.1432 -0.017 -0.67 0.1453 -0.0116 -0.46 -0.7983 -0.9841 2217 Bio2_000472 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P06 mock treatment 0.1493 -0.0109 -0.43 0.1492 -0.00771 -0.31 -0.5189 -0.987 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P07 compound treatment 0.1473 -0.0129 -0.51 0.1563 -6.09E-4 -0.02 -0.3745 -0.7402 1917 Bio2_000473 CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P08 mock treatment 0.1566 -0.00356 -0.14 0.142 -0.0149 -0.59 -0.5189 -0.8503 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P09 compound treatment 1.3374 1.18 46.26 1.1438 0.987 39.32 60.5158 0.9967 3002232 Bio2_000474 *CC/C(=C/Cc1c(O)c2C(=O)OCc2c(C)c1OC)/C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P10 mock treatment 0.1631 0.00294 0.12 0.1566 -3.09E-4 -0.01 0.073 0.6283 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P11 compound treatment 0.2504 0.0902 3.55 0.3173 0.16 6.39 7.0263 0.9614 2288 Bio2_000475 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P12 mock treatment 0.1514 -0.00876 -0.34 0.1458 -0.0111 -0.44 -0.5563 -0.9923 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P13 compound treatment 0.1369 -0.0233 -0.91 0.1359 -0.021 -0.84 -1.2382 -0.999 3104904 Bio2_000476 C1C[C@H]2CCCCCC[C@H]3CCN4CCC[C@H](CCCCCC[C@H]5CCN(C1)[C@@H]2O5)[C@H]4O3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P14 mock treatment 0.1354 -0.0248 -0.97 0.1427 -0.0142 -0.57 -1.0883 -0.9668 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P15 compound treatment 0.1942 0.034 1.34 0.2687 0.112 4.45 4.0954 0.8806 1907782 Bio2_000477 Oc1ccc(/C=C(/C#N)\C(=O)OC\C=C\c2ccccc2)cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P16 mock treatment 0.1532 -0.00696 -0.27 0.1565 -4.09E-4 -0.02 -0.2049 -0.7479 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P17 compound treatment 0.1494 -0.0108 -0.42 0.1618 0.00489 0.19 -0.1612 -0.3462 3104917 Bio2_000478 C/C=C/C\C=C\CCC(=O)[C@H]1O[C@H]1C(=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P18 mock treatment 0.1593 -8.59E-4 -0.03 0.1619 0.00499 0.2 0.1168 0.5788 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P19 compound treatment 0.1408 -0.0194 -0.76 0.1341 -0.0228 -0.91 -1.1805 -0.9961 1395 Bio2_000479 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P20 mock treatment 0.1292 -0.031 -1.22 0.1506 -0.00631 -0.25 -1.038 -0.8356 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P21 compound treatment 0.1194 -0.0408 -1.6 0.1129 -0.044 -1.75 -2.3724 -0.999 1303231 Bio2_000480 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P22 mock treatment 0.1547 -0.00546 -0.21 0.1705 0.0136 0.54 0.2312 0.397 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P23 mock treatment 0.1482 -0.012 -0.47 0.1578 8.91E-4 0.04 -0.3072 -0.6518 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1362 P24 mock treatment 0.1576 -0.00256 -0.1 0.1679 0.011 0.44 0.2386 0.5309 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A01 compound treatment 0.1541 0.00104 0.04 0.041 1.0 1571502 IFLab2_000001 OCCC1(CC2CC3C1)CC(CCO)(C2)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A02 compound treatment 0.1753 0.0222 0.87 0.8741 1.0 2067938 IFLab2_000002 OCN1CCCCCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A03 compound treatment 0.1288 -0.0243 -0.95 -0.9532 -1.0 1158926 IFLab2_000003 CNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A04 compound treatment 0.1446 -0.00846 -0.33 -0.3323 -1.0 2068059 IFLab2_000004 COc1cccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A05 compound treatment 0.1458 -0.00726 -0.29 -0.2851 -1.0 1206421 IFLab2_000005 Cc1cc(O)c2c(=O)c(c3cscn3)c(C)oc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A06 compound treatment 0.137 -0.0161 -0.63 -0.631 -1.0 1582749 IFLab2_000006 COc1cc(ccc1O)C2C(=C(NC3=C2C(=O)CCC3)SCc4ccccc4)C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A07 compound treatment 0.1492 -0.00386 -0.15 -0.1515 -1.0 1316483 IFLab2_000007 COC(=O)C1=C(CCS1)NC(=O)C(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A08 compound treatment 0.1584 0.00534 0.21 0.21 1.0 1056487 IFLab2_000008 CCOC(CSc1nc2ccccc2[nH]1)OCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A09 compound treatment 0.1885 0.0354 1.39 1.3928 1.0 1531292 IFLab2_000009 O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A10 compound treatment 0.1473 -0.00576 -0.23 -0.2262 -1.0 1513471 IFLab2_000010 Nc1ccc(cc1)c2nc3ccccc3n2CC=C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A11 compound treatment 0.1663 0.0132 0.52 0.5204 1.0 2066991 IFLab2_000011 Brc1ccc(cc1)c2nnc3sc(CN4CCCCCC4)cn23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A12 compound treatment 0.1669 0.0138 0.54 0.544 1.0 1185990 IFLab2_000012 CC1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A13 compound treatment 0.1463 -0.00676 -0.27 -0.2655 -1.0 2067694 IFLab2_000013 c1csc(c1)c2cn3ccsc3n2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A14 compound treatment 0.1329 -0.0202 -0.79 -0.7921 -1.0 2068175 IFLab2_000014 CCOC(=O)c1cnn(c1N)c2ccc(Cl)c(Cl)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A15 compound treatment 0.1362 -0.0169 -0.66 -0.6624 -1.0 1582509 IFLab2_000015 CCCOc1ccc(cc1OC)C(=O)NCC2COc3ccccc3O2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A16 compound treatment 0.1429 -0.0102 -0.4 -0.3991 -1.0 1517837 IFLab2_000016 Cc1nc2scc(c3cccs3)c2c(=O)n1n4cccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A17 compound treatment 0.1501 -0.00296 -0.12 -0.1162 -1.0 1361906 IFLab2_000017 O=C(CSC1CCCCC1)N2CCN(CC2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A18 compound treatment 0.1503 -0.00276 -0.11 -0.1083 -1.0 1257153 IFLab2_000018 CC(C)OC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A19 compound treatment 0.1457 -0.00736 -0.29 -0.2891 -1.0 1016009 IFLab2_000019 O=C1CCCCC1CN2CCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A20 compound treatment 0.2933 0.14 5.51 5.5111 1.0 2068386 IFLab2_000020 O=C(Nc1ccc(cc1)c2nc3ccccc3s2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A21 mock treatment 0.1524 -6.56E-4 -0.03 -0.0258 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A22 mock treatment 0.1553 0.00224 0.09 0.0882 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A23 mock treatment 0.1561 0.00304 0.12 0.1196 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 A24 mock treatment 0.16 0.00694 0.27 0.2729 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B01 compound treatment 0.1861 0.033 1.3 1.2985 1.0 2068421 IFLab2_000021 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B02 compound treatment 0.1656 0.0125 0.49 0.4929 1.0 1019444 IFLab2_000022 C[n+]1noc(O)c1c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B03 compound treatment 0.1712 0.0181 0.71 0.713 1.0 2068431 IFLab2_000023 CC(C)(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B04 compound treatment 0.1638 0.0107 0.42 0.4222 1.0 2069012 IFLab2_000024 CN(C)C(CC(=O)Nc1cccc(c1)C(F)(F)F)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B05 compound treatment 0.1345 -0.0186 -0.73 -0.7292 -1.0 2068436 IFLab2_000025 NC(=O)c1ccsc1NC(=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B06 compound treatment 0.1081 -0.045 -1.77 -1.7666 -1.0 2069016 IFLab2_000026 Cc1sc2c(c1C)c(=O)nc3scc(CC(=O)NCCO)n32 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B07 compound treatment 0.1389 -0.0142 -0.56 -0.5563 -1.0 2068455 IFLab2_000027 Cc1sc(NC(=O)c2ccco2)c(C(N3CCOCC3)c4ccncc4)c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B08 compound treatment 0.1724 0.0193 0.76 0.7601 1.0 2069018 IFLab2_000028 FC(F)(F)c1cccc(NC2=NC(=O)/C(=C\c3cccs3)/S2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B09 compound treatment 0.1786 0.0255 1.0 1.0038 1.0 2068692 IFLab2_000029 CNCC(O)Cn1c2ccccc2c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B10 compound treatment 0.1578 0.00474 0.19 0.1864 1.0 2069022 IFLab2_000030 COc1ccccc1Cn2c(=O)oc3ccc(C)cc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B11 compound treatment 0.1421 -0.011 -0.43 -0.4305 -1.0 1721418 IFLab2_000031 O=C(NCC1CCCO1)C2CCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B12 compound treatment 0.1642 0.0111 0.44 0.4379 1.0 2069023 IFLab2_000032 OC(=O)c1ccc(OC(F)(F)F)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B13 compound treatment 0.1827 0.0296 1.16 1.1649 1.0 1670110 IFLab2_000033 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(C)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B14 compound treatment 0.133 -0.0201 -0.79 -0.7881 -1.0 1134203 IFLab2_000034 CCOC(=O)CC(=O)Nc1nc2ccccc2s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B15 compound treatment 0.1422 -0.0109 -0.43 -0.4266 -1.0 2068969 IFLab2_000035 CN(C)C(=O)c1cn(nc1c2cc3ccccc3oc2=O)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B16 compound treatment 0.1689 0.0158 0.62 0.6226 1.0 2069025 IFLab2_000036 Cc1ccnc(SCc2nc3ccc(Cl)cn3c2Br)n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B17 compound treatment 0.1826 0.0295 1.16 1.161 1.0 2068964 IFLab2_000037 CC(C)N(C(=O)Cn1c(=O)oc2ccccc12)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B18 compound treatment 0.1874 0.0343 1.35 1.3496 1.0 2069027 IFLab2_000038 CCOc1ccc(cc1)c2cc(O)cc3sc(=O)oc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B19 compound treatment 0.1735 0.0204 0.8 0.8034 1.0 2068970 IFLab2_000039 C[n+]1noc(NC(=O)C(F)(F)F)c1c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B20 compound treatment 0.1479 -0.00516 -0.2 -0.2026 -1.0 2069212 IFLab2_000040 CC(SC1=NCCN1S(=O)(=O)C)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B21 mock treatment 0.1713 0.0182 0.72 0.7169 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B22 mock treatment 0.1354 -0.0177 -0.69 -0.6938 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B23 mock treatment 0.1291 -0.024 -0.94 -0.9414 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 B24 mock treatment 0.1521 -9.56E-4 -0.04 -0.0376 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C01 compound treatment 0.1641 0.011 0.43 0.434 1.0 1464506 IFLab2_000041 NC1(CC2CC3C1)CC(C2)(C3)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C02 compound treatment 0.1817 0.0286 1.13 1.1256 1.0 2067954 IFLab2_000042 CN(C)C(=S)SCN1CCCCCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C03 compound treatment 0.1548 0.00174 0.07 0.0685 1.0 1137572 IFLab2_000043 Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C04 compound treatment 0.1595 0.00644 0.25 0.2532 1.0 2068073 IFLab2_000044 COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C05 compound treatment 0.1201 -0.033 -1.3 -1.2951 -1.0 2066103 IFLab2_000045 Brc1ccc2oc(=O)c(cc2c1)c3ccc4OCCOc4c3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C06 compound treatment 0.1686 0.0155 0.61 0.6108 1.0 1335997 IFLab2_000046 CCSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3cccc(Cl)c3Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C07 compound treatment 0.1509 -0.00216 -0.08 -0.0847 -1.0 2066344 IFLab2_000047 COC(=O)C1=C(CCS1)NC(=O)/C=C/c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C08 compound treatment 0.2268 0.0737 2.9 2.8979 1.0 1205579 IFLab2_000048 CCOC(Cn1c(nc2ccccc12)c3ccc(OC)cc3)OCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C09 compound treatment 0.1638 0.0107 0.42 0.4222 1.0 1360502 IFLab2_000049 O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C10 compound treatment 0.1521 -9.56E-4 -0.04 -0.0376 -1.0 1345180 IFLab2_000050 CCn1c(nc2ccccc12)c3ccc(N)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C11 compound treatment 0.1467 -0.00636 -0.25 -0.2498 -1.0 2067035 IFLab2_000051 CCOC(=O)C1CCN(Cc2cn3c(nnc3s2)c4ccc(Br)cc4)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C12 compound treatment 0.125 -0.0281 -1.1 -1.1025 -1.0 1461963 IFLab2_000052 CCOC(=O)C1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C13 compound treatment 0.1071 -0.046 -1.81 -1.8059 -1.0 1684284 IFLab2_000053 OC(=O)CN1C(=O)c2cccc3cccc1c23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C14 compound treatment 0.1534 3.44E-4 0.01 0.0135 1.0 1692380 IFLab2_000054 O=C(CCN1CCOCC1)Nc2sc3CCCCCc3c2C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C15 compound treatment 0.1553 0.00224 0.09 0.0882 1.0 1985559 IFLab2_000055 Nc1nc(N)n(n1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C16 compound treatment 0.1595 0.00644 0.25 0.2532 1.0 2068190 IFLab2_000056 Cc1sc2ncn3nnnc3c2c1c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C17 compound treatment 0.1813 0.0282 1.11 1.1099 1.0 1271955 IFLab2_000057 O=C(CSCc1ccccc1)N2CCN(CC2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C18 compound treatment 0.2089 0.0558 2.19 2.1945 1.0 1431576 IFLab2_000058 O=C1CCCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C19 mock treatment 0.1599 0.00684 0.27 0.2689 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C20 mock treatment 0.1661 0.013 0.51 0.5126 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C21 mock treatment 0.1548 0.00174 0.07 0.0685 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C22 mock treatment 0.1534 3.44E-4 0.01 0.0135 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C23 mock treatment 0.1576 0.00454 0.18 0.1786 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 C24 mock treatment 0.1663 0.0132 0.52 0.5204 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D01 compound treatment 0.2032 0.0501 1.97 1.9705 1.0 2068457 IFLab2_000059 O=C(N1CCN(CC1)c2nc3ccccc3s2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D02 compound treatment 0.1805 0.0274 1.08 1.0784 1.0 2068758 IFLab2_000060 CCN(CC)CC1=C/C(=N/O)/c2cccnc2C1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D03 compound treatment 0.1802 0.0271 1.07 1.0667 1.0 2068468 IFLab2_000061 COC(=O)CSc1nnc(o1)c2ccc(OC)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D04 compound treatment 0.1708 0.0177 0.7 0.6973 1.0 2068762 IFLab2_000062 COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D05 compound treatment 0.1762 0.0231 0.91 0.9095 1.0 2068474 IFLab2_000063 COc1ccc(C(=O)Nc2sccc2C(=O)N)c(OC)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D06 compound treatment 0.1754 0.0223 0.88 0.878 1.0 1541550 IFLab2_000064 CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D07 compound treatment 0.2015 0.0484 1.9 1.9037 1.0 2068492 IFLab2_000065 Cc1sc(NC(=O)c2ccco2)c(CN3CCN(CC3)c4ccccn4)c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D08 compound treatment 0.1561 0.00304 0.12 0.1196 1.0 2068767 IFLab2_000066 COc1ccccc1/C=C/2\SC(=S)N(C2=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D09 compound treatment 0.1548 0.00174 0.07 0.0685 1.0 1139707 IFLab2_000067 CS(=O)(=O)N1CCN(CC(O)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D10 compound treatment 0.1491 -0.00396 -0.16 -0.1555 -1.0 2068769 IFLab2_000068 COc1ccc(Cn2c(=O)oc3ccc(C)cc23)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D11 compound treatment 0.1741 0.021 0.83 0.827 1.0 1678677 IFLab2_000069 COc1ccc(cc1)C2C(CC(=O)N2Cc3ccccc3)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D12 compound treatment 0.1513 -0.00176 -0.07 -0.069 -1.0 2068770 IFLab2_000070 Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D13 compound treatment 0.164 0.0109 0.43 0.4301 1.0 1195801 IFLab2_000071 COc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D14 compound treatment 0.1544 0.00134 0.05 0.0528 1.0 2068771 IFLab2_000072 CC1C/C(=C\c2cccnc2)/C(=O)\C(=C\c3cccnc3)\C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D15 compound treatment 0.114 -0.0391 -1.53 -1.5348 -1.0 2069004 IFLab2_000073 O=C(N1CCCCC1)c2cn(nc2c3ccncc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D16 compound treatment 0.1691 0.016 0.63 0.6305 1.0 1865121 IFLab2_000074 COc1ccc(OCC(O)CNC(C)C)c(c1)C(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D17 compound treatment 0.1541 0.00104 0.04 0.041 1.0 2068999 IFLab2_000075 COC(=O)Cn1c(=O)oc2ccccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D18 compound treatment 0.1719 0.0188 0.74 0.7405 1.0 2069047 IFLab2_000076 CCSC1=NCCN1S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D19 mock treatment 0.1409 -0.0122 -0.48 -0.4777 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D20 mock treatment 0.1378 -0.0153 -0.6 -0.5995 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D21 mock treatment 0.1002 -0.0529 -2.08 -2.0771 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D22 mock treatment 0.1455 -0.00756 -0.3 -0.2969 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D23 mock treatment 0.1635 0.0104 0.41 0.4104 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 D24 mock treatment 0.1478 -0.00526 -0.21 -0.2065 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E01 compound treatment 0.1647 0.0116 0.46 0.4576 1.0 1313832 IFLab2_000077 NC(=O)C1(CC2CC3CC(C2)CC1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E02 compound treatment 0.1731 0.02 0.79 0.7877 1.0 2067961 IFLab2_000078 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)Nc3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E03 compound treatment 0.1487 -0.00436 -0.17 -0.1712 -1.0 1727964 IFLab2_000079 CNC(=O)C1(CC2CC3C1)CC(C2)CC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E04 compound treatment 0.1779 0.0248 0.98 0.9763 1.0 1419715 IFLab2_000080 Cn1c(=NC(=O)c2ccc(Cl)s2)sc3cc(ccc13)S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E05 compound treatment 0.1175 -0.0356 -1.4 -1.3972 -1.0 1722057 IFLab2_000081 Oc1ccc2c(=O)c(coc2c1)c3cc4ccccc4o3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E06 compound treatment 2.67 2.52 98.91 98.9073 1.0 1500326 IFLab2_000082 CCN(CC)S(=O)(=O)c1ccc2SC(=O)c3cccc1c23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E07 compound treatment 0.2063 0.0532 2.09 2.0923 1.0 1133059 IFLab2_000083 COC(=O)C1=C(CCS1)NC(=O)Cc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E08 compound treatment 0.1926 0.0395 1.55 1.5539 1.0 1626661 IFLab2_000084 CCOC(Cn1c(CO)nc2ccccc12)OCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E09 compound treatment 0.168 0.0149 0.59 0.5872 1.0 1684952 IFLab2_000085 CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2)s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E10 compound treatment 0.1199 -0.0332 -1.3 -1.3029 -1.0 2067968 IFLab2_000086 O/N=C/c1nc(c2ccccc2)n3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E11 compound treatment 0.1611 0.00804 0.32 0.3161 1.0 2067078 IFLab2_000087 CC1CCN(Cc2cn3c(nnc3s2)c4ccc(Br)cc4)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E12 compound treatment 0.1592 0.00614 0.24 0.2414 1.0 2068086 IFLab2_000088 COc1cccc(c1)c2nc3sc4CCCCc4c3c(=O)o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E13 compound treatment 0.1772 0.0241 0.95 0.9488 1.0 1234418 IFLab2_000089 CC(C)(C)c1ccccc1OCC(O)CN2CCN(CC2)c3ccccc3F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E14 compound treatment 0.1934 0.0403 1.59 1.5854 1.0 1667885 IFLab2_000090 CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(C)c1c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E15 compound treatment 0.1692 0.0161 0.63 0.6344 1.0 1498479 IFLab2_000091 CCOC(=O)C1CCCN(CCC(=O)Nc2cc(C)ccc2C)C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E16 compound treatment 0.192 0.0389 1.53 1.5304 1.0 1395341 IFLab2_000092 COc1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E17 compound treatment 0.1558 0.00274 0.11 0.1078 1.0 1197141 IFLab2_000093 CCOC(=O)N1CCN(CC1)C(=O)CSc2ccc(C)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E18 compound treatment 0.1751 0.022 0.87 0.8662 1.0 2068472 IFLab2_000094 O=C(Nc1sc2CCCCc2c1C#N)C3=COCCO3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E19 mock treatment 0.1766 0.0235 0.93 0.9252 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E20 mock treatment 0.1595 0.00644 0.25 0.2532 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E21 mock treatment 0.1944 0.0413 1.62 1.6247 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E22 mock treatment 0.1518 -0.00126 -0.05 -0.0494 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E23 mock treatment 0.1685 0.0154 0.61 0.6069 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 E24 mock treatment 0.1934 0.0403 1.59 1.5854 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F01 compound treatment 0.191 0.0379 1.49 1.4911 1.0 2068210 IFLab2_000095 FC(F)(F)c1cccc(NC2=NC(=O)CS2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F02 compound treatment 0.1621 0.00904 0.36 0.3554 1.0 2068796 IFLab2_000096 O/N=C\1/C=C(CN2CCOCC2)C(=O)c3ncccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F03 compound treatment 0.1376 -0.0155 -0.61 -0.6074 -1.0 2068215 IFLab2_000097 COC(=O)c1ccsc1NC(=O)C(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F04 compound treatment 0.1685 0.0154 0.61 0.6069 1.0 2068800 IFLab2_000098 COc1ccc(OC)c(NC(=O)CC2Sc3ccccc3NC2=O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F05 compound treatment 0.0849 -0.0682 -2.68 -2.6783 -1.0 2068236 IFLab2_000099 Cc1ccc2n(CC(=O)O)c3nc4ccccc4nc3c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F06 compound treatment 0.1768 0.0237 0.93 0.9331 1.0 2068802 IFLab2_000100 Clc1ccc(Cl)c(NS(=O)(=O)c2cccs2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F07 compound treatment 0.1888 0.0357 1.4 1.4046 1.0 2068501 IFLab2_000101 Cc1ccc(cc1C)N2CCN(CC2)C(=O)c3ccc(Br)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F08 compound treatment 0.179 0.0259 1.02 1.0195 1.0 2068805 IFLab2_000102 COc1ccccc1/C=C/2\SC(=O)N(C2=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F09 compound treatment 0.1692 0.0161 0.63 0.6344 1.0 2068516 IFLab2_000103 Cn1cc(C(=O)Cc2ccccc2)c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F10 compound treatment 0.1552 0.00214 0.08 0.0842 1.0 1870189 IFLab2_000104 CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F11 compound treatment 0.1665 0.0134 0.53 0.5283 1.0 2068745 IFLab2_000105 CN(C)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F12 compound treatment 0.1621 0.00904 0.36 0.3554 1.0 2068807 IFLab2_000106 Cc1ccccc1OCCC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F13 compound treatment 0.1774 0.0243 0.96 0.9566 1.0 2068750 IFLab2_000107 NC(=O)CSc1nnc(c2cccs2)n1c3ccc(Cl)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F14 compound treatment 0.139 -0.0141 -0.55 -0.5524 -1.0 2068809 IFLab2_000108 Cc1ccnc2ccc(SC(F)(F)F)cc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F15 compound treatment 0.181 0.0279 1.1 1.0981 1.0 2068746 IFLab2_000109 Cn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F16 compound treatment 0.1597 0.00664 0.26 0.2611 1.0 2068810 IFLab2_000110 Cc1ccc(OCC(O)CN)c(C)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F17 compound treatment 0.1582 0.00514 0.2 0.2021 1.0 2068751 IFLab2_000111 O=S(=O)(NC1CCCCC1n2cc(nn2)c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F18 compound treatment 0.1611 0.00804 0.32 0.3161 1.0 2069070 IFLab2_000112 CCSC1=NCCN1S(=O)(=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F19 mock treatment 0.1663 0.0132 0.52 0.5204 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F20 mock treatment 0.156 0.00294 0.12 0.1157 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F21 mock treatment 0.1678 0.0147 0.58 0.5794 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F22 mock treatment 0.1462 -0.00686 -0.27 -0.2694 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F23 mock treatment 0.1589 0.00584 0.23 0.2296 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 F24 mock treatment 0.1748 0.0217 0.85 0.8545 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G01 compound treatment 0.1517 -0.00136 -0.05 -0.0533 -1.0 2065957 IFLab2_000113 ClC1(CC2CC3C1)CC(C2)(C3)C(=O)NC4CCCCC4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G02 compound treatment 0.1577 0.00464 0.18 0.1825 1.0 2067977 IFLab2_000114 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)Nc3ccc4OCOc4c3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G03 compound treatment 0.2348 0.0817 3.21 3.2123 1.0 1181085 IFLab2_000115 Clc1ccc(cc1Cl)S(=O)(=O)N2CCn3c(C2)nc4ccccc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G04 compound treatment 0.1685 0.0154 0.61 0.6069 1.0 1163664 IFLab2_000116 Cn1c(=NC(=O)c2c(F)cccc2F)sc3cc(ccc13)S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G05 compound treatment 0.1757 0.0226 0.89 0.8898 1.0 1734927 IFLab2_000117 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G06 compound treatment 0.1745 0.0214 0.84 0.8427 1.0 1133429 IFLab2_000118 OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G07 compound treatment 0.1648 0.0117 0.46 0.4615 1.0 1002093 IFLab2_000119 CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G08 compound treatment 0.2219 0.0688 2.71 2.7053 1.0 1701281 IFLab2_000120 CCOC(Cn1c(nc2ccccc12)C(C)O)OCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G09 compound treatment 0.1693 0.0162 0.64 0.6383 1.0 1456677 IFLab2_000121 O=C(NC1SC2=C(CCCC2)C1C#N)c3cc4ccccc4oc3=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G10 compound treatment 0.1619 0.00884 0.35 0.3475 1.0 2067985 IFLab2_000122 OC(=O)/C=C/c1nc(c2ccccc2)n3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G11 compound treatment 0.1626 0.00954 0.38 0.375 1.0 2067120 IFLab2_000123 Brc1ccc(cc1)c2nnc3sc(CNC4CCCC4)cn23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G12 compound treatment 0.1694 0.0163 0.64 0.6423 1.0 1392911 IFLab2_000124 Cc1sc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G13 compound treatment 0.1592 0.00614 0.24 0.2414 1.0 1574885 IFLab2_000125 CCOC(=O)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G14 compound treatment 0.1308 -0.0223 -0.87 -0.8746 -1.0 2068100 IFLab2_000126 CCOc1ncnc2sc(cc12)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G15 compound treatment 0.1567 0.00364 0.14 0.1432 1.0 2067858 IFLab2_000127 Cc1ccc(SCC(=O)N2CCCCC2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G16 compound treatment 0.1529 -1.56E-4 -0.01 -0.0061 -1.0 1164761 IFLab2_000128 Cc1ccc(c(C)c1)S(=O)(=O)Nc2ccc(O)c(c2)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G17 compound treatment 0.1703 0.0172 0.68 0.6776 1.0 1376706 IFLab2_000129 COc1ccc(OC)c(c1)S(=O)(=O)NC(C)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G18 compound treatment 0.1625 0.00944 0.37 0.3711 1.0 2068200 IFLab2_000130 O=C(Nc1cccc(c1)c2nc3ccccc3s2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G19 mock treatment 0.1244 -0.0287 -1.13 -1.1261 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G20 mock treatment 0.1582 0.00514 0.2 0.2021 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G21 mock treatment 0.0997 -0.0534 -2.1 -2.0967 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G22 mock treatment 0.1545 0.00144 0.06 0.0567 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G23 mock treatment 0.1578 0.00474 0.19 0.1864 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 G24 mock treatment 0.158 0.00494 0.19 0.1943 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H01 compound treatment 0.193 0.0399 1.57 1.5697 1.0 2068248 IFLab2_000131 Cc1ccc(cc1)n2nnnc2c3ccc4ccccc4n3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H02 compound treatment 0.1823 0.0292 1.15 1.1492 1.0 2068831 IFLab2_000132 COC(=O)c1ccccc1c2ccc(/C=C/3\SC(=O)NC3=O)o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H03 compound treatment 0.1654 0.0123 0.49 0.4851 1.0 2068252 IFLab2_000133 COC(=O)c1ccsc1NC(=O)c2ccc(cc2)N(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H04 compound treatment 0.1607 0.00764 0.3 0.3004 1.0 2068835 IFLab2_000134 CCOc1cc(/C=N/S(=O)(=O)c2cccs2)cc(Br)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H05 compound treatment 0.1193 -0.0338 -1.33 -1.3265 -1.0 2068273 IFLab2_000135 CN1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4ccccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H06 compound treatment 0.1686 0.0155 0.61 0.6108 1.0 2068837 IFLab2_000136 CCOc1ccccc1N2C(=O)/C(=C\c3cccs3)/SC2=S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H07 compound treatment 0.1532 1.44E-4 0.01 0.0057 1.0 2068534 IFLab2_000137 CCOc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H08 compound treatment 0.156 0.00294 0.12 0.1157 1.0 2068841 IFLab2_000138 Clc1cc(Cl)cc(c1)N2C(=O)/C(=C/c3cccs3)/SC2=S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H09 compound treatment 0.1477 -0.00536 -0.21 -0.2105 -1.0 1984307 IFLab2_000139 CNCCn1ccc2ccccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H10 compound treatment 0.1461 -0.00696 -0.27 -0.2734 -1.0 1559763 IFLab2_000140 CCCN(CCC)C(=O)c1cc2ccccc2cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H11 compound treatment 0.1149 -0.0382 -1.5 -1.4994 -1.0 2068782 IFLab2_000141 CN(CC(O)Cn1c2ccccc2c3ccccc13)S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H12 compound treatment 0.1373 -0.0158 -0.62 -0.6192 -1.0 2068842 IFLab2_000142 COc1ccccc1OCCC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H13 compound treatment 0.1503 -0.00276 -0.11 -0.1083 -1.0 2068788 IFLab2_000143 COC(=O)CSc1nnc(c2cccs2)n1c3ccc(Cl)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H14 compound treatment 0.1341 -0.019 -0.74 -0.7449 -1.0 2068844 IFLab2_000144 Clc1ccccc1c2nnc(o2)c3ccncc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H15 compound treatment 0.1503 -0.00276 -0.11 -0.1083 -1.0 2068783 IFLab2_000145 CC(C)n1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H16 compound treatment 0.1423 -0.0108 -0.42 -0.4227 -1.0 2068846 IFLab2_000146 Cc1ccc(CC2SC(=N)NC2=O)cc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H17 compound treatment 0.1467 -0.00636 -0.25 -0.2498 -1.0 1572783 IFLab2_000147 CC1(C)C(CCC1(C)C(=O)O)C(=O)N2CCc3ccccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H18 compound treatment 0.1499 -0.00316 -0.12 -0.124 -1.0 2069094 IFLab2_000148 CCSC1=NCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H19 mock treatment 0.1523 -7.56E-4 -0.03 -0.0297 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H20 mock treatment 0.1285 -0.0246 -0.96 -0.965 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H21 mock treatment 0.1473 -0.00576 -0.23 -0.2262 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H22 mock treatment 0.1568 0.00374 0.15 0.1471 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H23 mock treatment 0.1233 -0.0298 -1.17 -1.1693 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 H24 mock treatment 0.1416 -0.0115 -0.45 -0.4502 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I01 compound treatment 0.1801 0.027 1.06 1.0627 1.0 2065977 IFLab2_000149 ClC1(CC2CC3C1)CC(C2)(C3)C(=O)N4CCCC4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I02 compound treatment 0.2058 0.0527 2.07 2.0727 1.0 2067993 IFLab2_000150 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCCc4ccccc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I03 compound treatment 0.1743 0.0212 0.83 0.8348 1.0 1344908 IFLab2_000151 Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I04 compound treatment 0.1799 0.0268 1.05 1.0549 1.0 2068002 IFLab2_000152 COc1ccc(Cl)cc1NC(=O)/C(=C\C(=O)O)/C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I05 compound treatment 0.3435 0.19 7.48 7.4838 1.0 2066279 IFLab2_000153 Clc1ccc(cc1)c2nnc(NC(=O)/C=C\c3ccccc3)s2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I06 compound treatment 0.1841 0.031 1.22 1.2199 1.0 1200595 IFLab2_000154 COc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I07 compound treatment 0.1709 0.0178 0.7 0.7012 1.0 1247768 IFLab2_000155 CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I08 compound treatment 0.1624 0.00934 0.37 0.3672 1.0 1471952 IFLab2_000156 CCOC(Cn1c(COc2ccccc2)nc3ccccc13)OCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I09 compound treatment 0.1427 -0.0104 -0.41 -0.407 -1.0 2066818 IFLab2_000157 CC(=O)Nc1ccc2n(C)c(=NC(=O)c3ccc(Br)s3)sc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I10 compound treatment 0.153 -5.62E-5 0.0 -0.0022 -1.0 1451270 IFLab2_000158 OC(c1cccs1)c2nccc3ccccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I11 compound treatment 0.1566 0.00354 0.14 0.1393 1.0 2067608 IFLab2_000159 CCNc1nc(NCC)nc(SCC(=O)c2ccccc2)n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I12 compound treatment 0.1569 0.00384 0.15 0.151 1.0 1256364 IFLab2_000160 COCCn1c(C)cc(C(=O)CSc2ccc(Cl)cc2)c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I13 compound treatment 0.1494 -0.00366 -0.14 -0.1437 -1.0 1130221 IFLab2_000161 OC(COc1ccccc1CC=C)CN2CCN(Cc3ccc4OCOc4c3)CC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I14 compound treatment 0.1809 0.0278 1.09 1.0942 1.0 2068116 IFLab2_000162 O=C(CSc1nnc2sc3ccccc3n12)c4cccs4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I15 compound treatment 0.1582 0.00514 0.2 0.2021 1.0 2067868 IFLab2_000163 O=C(CSC1CCCCC1)N2CCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I16 compound treatment 0.1502 -0.00286 -0.11 -0.1122 -1.0 1714206 IFLab2_000164 OC(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I17 compound treatment 0.8465 0.693 27.25 27.25 1.0 1133679 IFLab2_000165 CCOc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(F)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I18 compound treatment 0.1506 -0.00246 -0.1 -0.0965 -1.0 2068238 IFLab2_000166 O=C(Nc1ccccc1c2nc3ccccc3s2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I19 mock treatment 0.132 -0.0211 -0.83 -0.8274 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I20 mock treatment 0.1456 -0.00746 -0.29 -0.293 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I21 mock treatment 0.1644 0.0113 0.45 0.4458 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I22 mock treatment 0.3633 0.21 8.26 8.2619 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I23 mock treatment 0.1643 0.0112 0.44 0.4418 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 I24 mock treatment 0.1629 0.00984 0.39 0.3868 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J01 compound treatment 0.2039 0.0508 2.0 1.998 1.0 2068284 IFLab2_000167 Cn1cnnc1SC2C(NS(=O)(=O)C)c3cccc4cccc2c34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J02 compound treatment 0.1823 0.0292 1.15 1.1492 1.0 1082165 IFLab2_000168 CC1(C)OC(=O)N(C1=C)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J03 compound treatment 0.1559 0.00284 0.11 0.1118 1.0 2068289 IFLab2_000169 CCOC(=O)c1ccsc1NC(=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J04 compound treatment 0.1734 0.0203 0.8 0.7994 1.0 2068869 IFLab2_000170 CC(NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J05 compound treatment 0.1689 0.0158 0.62 0.6226 1.0 2068309 IFLab2_000171 CC(=O)Nc1sc2CCCCc2c1C(N3CCN(CCO)CC3)c4ccccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J06 compound treatment 0.149 -0.00406 -0.16 -0.1594 -1.0 2068871 IFLab2_000172 Cc1ccc(/N=C/2\NC(=O)\C(=C/c3cccs3)\S2)c(C)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J07 compound treatment 0.1496 -0.00346 -0.14 -0.1358 -1.0 1264560 IFLab2_000173 COC(=O)c1cc(Br)ccc1NC(=O)c2cc3ccccc3oc2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J08 compound treatment 0.1577 0.00464 0.18 0.1825 1.0 2068874 IFLab2_000174 Clc1ccc(cc1Cl)N2C(=O)/C(=C/c3cccs3)/SC2=S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J09 compound treatment 0.1588 0.00574 0.23 0.2257 1.0 1223953 IFLab2_000175 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)C3CC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J10 compound treatment 0.151 -0.00206 -0.08 -0.0808 -1.0 2068876 IFLab2_000176 FC(F)(F)S(=O)(=O)Nc1ccc(Br)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J11 compound treatment 0.1644 0.0113 0.45 0.4458 1.0 2068821 IFLab2_000177 CS(=O)(=O)NCC(O)Cn1c2ccccc2c3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J12 compound treatment 0.1582 0.00514 0.2 0.2021 1.0 1066538 IFLab2_000178 Cc1ccc(OCCC(=O)O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J13 compound treatment 0.158 0.00494 0.19 0.1943 1.0 2068823 IFLab2_000179 COc1ccc(cc1OC)c2nnc(SCC(=O)c3ccccc3)n2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J14 compound treatment 0.1079 -0.0452 -1.77 -1.7745 -1.0 2068879 IFLab2_000180 Brc1cccc(c1)c2nnco2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J15 compound treatment 0.1662 0.0131 0.52 0.5165 1.0 1531370 IFLab2_000181 CC(C)CCOc1ccc(CN)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J16 compound treatment 0.1601 0.00704 0.28 0.2768 1.0 2068881 IFLab2_000182 CCOC(=O)c1ccc(CC2SC(=N)NC2=O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J17 compound treatment 0.161 0.00794 0.31 0.3122 1.0 2068824 IFLab2_000183 COC(=O)C1=C(N)OC2=C(C1c3ccccc3)C(=O)CC(C)(C)C2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J18 compound treatment 0.1505 -0.00256 -0.1 -0.1004 -1.0 2069118 IFLab2_000184 CCCS(=O)(=O)N1CCN=C1SCc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J19 mock treatment 0.1461 -0.00696 -0.27 -0.2734 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J20 mock treatment 0.1454 -0.00766 -0.3 -0.3009 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J21 mock treatment 0.1465 -0.00656 -0.26 -0.2576 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J22 mock treatment 0.1343 -0.0188 -0.74 -0.7371 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J23 mock treatment 0.1637 0.0106 0.42 0.4183 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 J24 mock treatment 0.1384 -0.0147 -0.58 -0.5759 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K01 compound treatment 0.1818 0.0287 1.13 1.1295 1.0 2065990 IFLab2_000185 CCN(CC)C(=O)C1(CC2CC3CC(Cl)(C2)C1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K02 compound treatment 0.1874 0.0343 1.35 1.3496 1.0 2068009 IFLab2_000186 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCN(CC3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K03 compound treatment 0.1765 0.0234 0.92 0.9213 1.0 1174306 IFLab2_000187 Oc1ccc(C(=O)Cc2cscn2)c(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K04 compound treatment 0.7706 0.618 24.27 24.2674 1.0 1313936 IFLab2_000188 COc1ccc2oc(=Nc3ccccc3)c(cc2c1)C(=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K05 compound treatment 0.1735 0.0204 0.8 0.8034 1.0 1170894 IFLab2_000189 COC(=O)C1=C(CCS1)NC(=O)C2CCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K06 compound treatment 0.1676 0.0145 0.57 0.5715 1.0 1417274 IFLab2_000190 O=C(Oc1ccc2ccc(=O)oc2c1)N3CCOCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K07 compound treatment 0.2567 0.104 4.07 4.0728 1.0 1287153 IFLab2_000191 CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K08 compound treatment 0.1612 0.00814 0.32 0.32 1.0 1312039 IFLab2_000192 CCCCn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K09 compound treatment 0.1471 -0.00596 -0.23 -0.2341 -1.0 2066861 IFLab2_000193 CC(=O)Nc1ccc2n(C)c(=NC(=O)c3ccc4ncsc4c3)sc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K10 compound treatment 0.1662 0.0131 0.52 0.5165 1.0 2068017 IFLab2_000194 CCOC(=O)c1ccc(N/C=C\2/C(=O)OC(=CC2=O)C)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K11 compound treatment 0.1319 -0.0212 -0.83 -0.8314 -1.0 1455353 IFLab2_000195 O=C(CSc1nc2ccccc2c(=O)n1c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K12 compound treatment 0.281 0.128 5.03 5.0278 1.0 1258870 IFLab2_000196 O=C(CCN1CCCC1)Nc2ccc3OCOc3c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K13 compound treatment 0.1435 -0.00956 -0.38 -0.3755 -1.0 1370921 IFLab2_000197 Cc1cc(OCC(O)CN2CCN(Cc3ccc4OCOc4c3)CC2)cc(C)c1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K14 compound treatment 0.1455 -0.00756 -0.3 -0.2969 -1.0 1717975 IFLab2_000198 Cc1sc2ncnc(NCCc3ccc4OCCOc4c3)c2c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K15 compound treatment 0.1537 6.44E-4 0.03 0.0253 1.0 2067881 IFLab2_000199 Cn1cnnc1SCC(=O)N2CCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K16 compound treatment 0.1749 0.0218 0.86 0.8584 1.0 1727653 IFLab2_000200 CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(c2)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K17 compound treatment 0.164 0.0109 0.43 0.4301 1.0 1283413 IFLab2_000201 COc1c(Cl)c(Cl)ccc1S(=O)(=O)n2cnc3ccccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K18 compound treatment 0.1751 0.022 0.87 0.8662 1.0 2068275 IFLab2_000202 O=C(Nc1cccc(c1)c2nc3ccccc3o2)C4=COCCO4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K19 mock treatment 0.1319 -0.0212 -0.83 -0.8314 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K20 mock treatment 0.1441 -0.00896 -0.35 -0.3519 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K21 mock treatment 0.2532 0.1 3.94 3.9353 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K22 mock treatment 0.1737 0.0206 0.81 0.8112 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K23 mock treatment 0.171 0.0179 0.71 0.7051 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 K24 mock treatment 0.1786 0.0255 1.0 1.0038 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L01 compound treatment 0.1805 0.0274 1.08 1.0784 1.0 2068322 IFLab2_000203 COc1ccc(cc1)c2ccc(o2)C3C(=C(N)OC4=C3C(=O)CCC4)C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L02 compound treatment 0.1652 0.0121 0.48 0.4772 1.0 2068904 IFLab2_000204 CC(C)NC(CC(=O)Nc1cccc(C)c1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L03 compound treatment 0.1562 0.00314 0.12 0.1235 1.0 2068328 IFLab2_000205 CCOC(=O)c1ccsc1NC(=O)c2ccco2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L04 compound treatment 0.175 0.0219 0.86 0.8623 1.0 2068908 IFLab2_000206 COC(=O)c1ccc(/C=[N+](\[O-])/c2ccccc2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L05 compound treatment 0.1004 -0.0527 -2.07 -2.0692 -1.0 2068346 IFLab2_000207 CC(=O)Nc1sc2CCCCc2c1C(N3CCOCC3)c4cccs4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L06 compound treatment 0.1757 0.0226 0.89 0.8898 1.0 2068910 IFLab2_000208 COc1cc(/C=C\2/S/C(=N/c3cccc(Cl)c3Cl)/NC2=O)cc(OC)c1OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L07 compound treatment 0.1816 0.0285 1.12 1.1217 1.0 1719877 IFLab2_000209 COc1ccccc1N(CC(O)CN2C(C)CCCC2C)S(=O)(=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L08 compound treatment 0.1498 -0.00326 -0.13 -0.128 -1.0 2068913 IFLab2_000210 Oc1ccccc1/C=N/c2c(c3ccccc3)c4cc(Br)ccc4[nH]c2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L09 compound treatment 0.1679 0.0148 0.58 0.5833 1.0 2068605 IFLab2_000211 COC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L10 compound treatment 0.1641 0.011 0.43 0.434 1.0 1428158 IFLab2_000212 CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L11 compound treatment 0.1607 0.00764 0.3 0.3004 1.0 1146217 IFLab2_000213 Clc1c(sc2cc(Cl)ccc12)C(=O)NCCN3CCOCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L12 compound treatment 0.2087 0.0556 2.19 2.1866 1.0 1072842 IFLab2_000214 COc1ccc(OCCC(=O)O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L13 compound treatment 0.2397 0.0866 3.4 3.4048 1.0 2068859 IFLab2_000215 Clc1ccc(cc1)c2csc3ncnn23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L14 compound treatment 0.1396 -0.0135 -0.53 -0.5288 -1.0 2068916 IFLab2_000216 Cc1ccc(cc1)c2nnco2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L15 compound treatment 0.1317 -0.0214 -0.84 -0.8392 -1.0 2068855 IFLab2_000217 CCOC(=O)Cn1c2ccc(Cl)cc2c3nc4ccccc4nc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L16 compound treatment 0.1699 0.0168 0.66 0.6619 1.0 1877847 IFLab2_000218 OC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L17 compound treatment 0.1583 0.00524 0.21 0.2061 1.0 2068860 IFLab2_000219 NC1=C(C#N)C(c2cccnc2)c3ccc(N)cc3O1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L18 compound treatment 0.1442 -0.00886 -0.35 -0.348 -1.0 2069141 IFLab2_000220 CS(=O)(=O)N1CCN=C1SCc2cccc(F)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L19 mock treatment 0.1587 0.00564 0.22 0.2218 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L20 mock treatment 0.1495 -0.00356 -0.14 -0.1397 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L21 mock treatment 0.1583 0.00524 0.21 0.2061 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L22 mock treatment 0.1636 0.0105 0.41 0.4143 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L23 mock treatment 0.1816 0.0285 1.12 1.1217 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 L24 mock treatment 0.1868 0.0337 1.33 1.326 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M01 compound treatment 0.173 0.0199 0.78 0.7837 1.0 2066008 IFLab2_000221 NC(=O)C1(CC2CC3CC(Cl)(C2)C1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M02 compound treatment 0.1674 0.0143 0.56 0.5637 1.0 2068024 IFLab2_000222 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N(Cc3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M03 compound treatment 0.1616 0.00854 0.34 0.3357 1.0 3176014 IFLab2_000223 CC[n+]1c(C)scc1c2c(C)oc3cc(O)ccc3c2=O.Cc1ccc(cc1)S(=O)(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M04 compound treatment 0.1621 0.00904 0.36 0.3554 1.0 1459734 IFLab2_000224 CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3cccc(Cl)c3Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M05 compound treatment 0.1332 -0.0199 -0.78 -0.7803 -1.0 1703708 IFLab2_000225 COC(=O)C1=C(CCS1)NC(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M06 compound treatment 0.1517 -0.00136 -0.05 -0.0533 -1.0 1660049 IFLab2_000226 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M07 compound treatment 0.1463 -0.00676 -0.27 -0.2655 -1.0 1590861 IFLab2_000227 CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M08 compound treatment 0.1644 0.0113 0.45 0.4458 1.0 1277840 IFLab2_000228 O=C1CC(CN1c2ccccc2)c3nc4ccccc4[nH]3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M09 compound treatment 0.1604 0.00734 0.29 0.2886 1.0 2066904 IFLab2_000229 Brc1cccc(c1)c2nnc3sc(CNCc4ccco4)cn23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M10 compound treatment 0.1378 -0.0153 -0.6 -0.5995 -1.0 1548974 IFLab2_000230 COc1ccc(NC(c2c(C)[nH]c3ccccc23)c4ccccn4)c(OC)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M11 compound treatment 0.1505 -0.00256 -0.1 -0.1004 -1.0 2067638 IFLab2_000231 CC(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M12 compound treatment 0.1529 -1.56E-4 -0.01 -0.0061 -1.0 2068143 IFLab2_000232 O=C(CSc1nnc2sc3ccccc3n12)N4CCCC4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M13 compound treatment 0.1752 0.0221 0.87 0.8702 1.0 1147315 IFLab2_000233 CC(C)(C)c1ccccc1OCC(O)CN2CCN(Cc3ccc4OCOc4c3)CC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M14 compound treatment 0.1576 0.00454 0.18 0.1786 1.0 1709494 IFLab2_000234 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cccs2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M15 compound treatment 0.1641 0.011 0.43 0.434 1.0 1361158 IFLab2_000235 O=C(CSC1CCCCC1)N2CCOCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M16 compound treatment 0.1712 0.0181 0.71 0.713 1.0 1188701 IFLab2_000236 OC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M17 compound treatment 0.1433 -0.00976 -0.38 -0.3834 -1.0 1472099 IFLab2_000237 Cc1ccc2cccc(OC(=O)c3ccccc3F)c2n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M18 compound treatment 0.1502 -0.00286 -0.11 -0.1122 -1.0 2068311 IFLab2_000238 CSc1nc2ccc3nc(NC(=O)C4=COCCO4)sc3c2s1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M19 mock treatment 0.1282 -0.0249 -0.98 -0.9768 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M20 mock treatment 0.1711 0.018 0.71 0.7091 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M21 mock treatment 0.1508 -0.00226 -0.09 -0.0887 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M22 mock treatment 0.1532 1.44E-4 0.01 0.0057 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M23 mock treatment 0.1649 0.0118 0.47 0.4654 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 M24 mock treatment 0.1802 0.0271 1.07 1.0667 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N01 compound treatment 0.179 0.0259 1.02 1.0195 1.0 2068358 IFLab2_000239 N/C(=N\S(=O)(=O)c1ccc(Cl)s1)/c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N02 compound treatment 0.1487 -0.00436 -0.17 -0.1712 -1.0 2068940 IFLab2_000240 CC(C)NC(CC(=O)Nc1ccccc1Cl)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N03 compound treatment 0.1761 0.023 0.91 0.9055 1.0 2068363 IFLab2_000241 CCOC(=O)c1ccsc1NC(=O)C2CC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N04 compound treatment 0.173 0.0199 0.78 0.7837 1.0 2068944 IFLab2_000242 CCOC(=O)CSc1nc2ccccc2c(=O)[nH]1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N05 compound treatment 0.1541 0.00104 0.04 0.041 1.0 2068384 IFLab2_000243 CC(=O)Nc1sc2CCCCc2c1CN3CCc4ccccc4C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N06 compound treatment 0.1775 0.0244 0.96 0.9606 1.0 2068946 IFLab2_000244 Clc1cccc(NC2=NC(=O)/C(=C\c3cccs3)/S2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N07 compound treatment 0.1762 0.0231 0.91 0.9095 1.0 2068622 IFLab2_000245 CCOC(=O)/C(=C\1/Sc2ccccc2N1C)/C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N08 compound treatment 0.1607 0.00764 0.3 0.3004 1.0 2068950 IFLab2_000246 OC(=O)Cn1c2ccc(Cl)cc2c3nc4ccccc4nc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N09 compound treatment 0.1688 0.0157 0.62 0.6187 1.0 1191156 IFLab2_000247 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)C3CC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N10 compound treatment 0.1721 0.019 0.75 0.7484 1.0 1550348 IFLab2_000248 CCN1CCN(CC1)C(=O)c2cc(nc3ccccc23)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N11 compound treatment 0.1647 0.0116 0.46 0.4576 1.0 2068891 IFLab2_000249 CCOC(=O)c1ccc2nc(nc(Cl)c2c1)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N12 compound treatment 0.1417 -0.0114 -0.45 -0.4463 -1.0 2068951 IFLab2_000250 Cc1cccc(OCCC(=O)O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N13 compound treatment 0.1667 0.0136 0.54 0.5362 1.0 2068896 IFLab2_000251 c1sc2nc(nn2c1c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N14 compound treatment 0.176 0.0229 0.9 0.9016 1.0 1052523 IFLab2_000252 Oc1ccccc1c2nnco2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N15 compound treatment 0.1498 -0.00326 -0.13 -0.128 -1.0 2068892 IFLab2_000253 COc1ccc(Cn2c(=O)oc3ccccc23)cc1OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N16 compound treatment 0.1556 0.00254 0.1 0.1 1.0 2068954 IFLab2_000254 Cc1ccc(cc1C)C2=CC(=O)C=CC2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N17 compound treatment 0.154 9.44E-4 0.04 0.0371 1.0 2068897 IFLab2_000255 CCOC(=O)C1=C(C)OC(=C(C#N)C1c2cccnc2)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N18 compound treatment 0.1443 -0.00876 -0.34 -0.3441 -1.0 2069165 IFLab2_000256 CCS(=O)(=O)N1CCN=C1SCc2cccc(F)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N19 mock treatment 0.1495 -0.00356 -0.14 -0.1397 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N20 mock treatment 0.1375 -0.0156 -0.61 -0.6113 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N21 mock treatment 0.1495 -0.00356 -0.14 -0.1397 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N22 mock treatment 0.1419 -0.0112 -0.44 -0.4384 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N23 mock treatment 0.161 0.00794 0.31 0.3122 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 N24 mock treatment 0.1575 0.00444 0.17 0.1746 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O01 compound treatment 0.1684 0.0153 0.6 0.603 1.0 2065893 IFLab2_000257 CN(C)C(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O02 compound treatment 0.1525 -5.56E-4 -0.02 -0.0219 -1.0 2068041 IFLab2_000258 COc1ccccc1NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O03 compound treatment 0.1454 -0.00766 -0.3 -0.3009 -1.0 1565369 IFLab2_000259 COc1cc(C)c2c(=O)c(coc2c1)c3csc(C)n3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O04 compound treatment 0.1486 -0.00446 -0.18 -0.1751 -1.0 1280637 IFLab2_000260 Cc1ccc(NC(=O)CSC2=C(C#N)C(C3=C(CCCC3=O)N2)c4ccc(C)cc4)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O05 compound treatment 0.1541 0.00104 0.04 0.041 1.0 1410281 IFLab2_000261 CCCCC(=O)NC1=C(SCC1)C(=O)OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O06 compound treatment 0.1589 0.00584 0.23 0.2296 1.0 2068051 IFLab2_000262 NC(=O)CCn1cnc2ccccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O07 compound treatment 0.1386 -0.0145 -0.57 -0.5681 -1.0 1577132 IFLab2_000263 O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)Nc3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O08 compound treatment 0.1448 -0.00826 -0.32 -0.3244 -1.0 1136508 IFLab2_000264 C(Cn1c(nc2ccccc12)c3ccco3)Oc4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O09 compound treatment 0.1671 0.014 0.55 0.5519 1.0 2066948 IFLab2_000265 CC1CCCCN1Cc2cn3c(nnc3s2)c4ccc(Br)cc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O10 compound treatment 0.1777 0.0246 0.97 0.9684 1.0 1334590 IFLab2_000266 Cc1cc(NC(c2c(C)[nH]c3ccccc23)c4ccccn4)no1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O11 compound treatment 0.1417 -0.0114 -0.45 -0.4463 -1.0 2067684 IFLab2_000267 COc1ccc(NC(=O)CSc2nnc(C)n2c3ccccc3)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O12 compound treatment 0.1748 0.0217 0.85 0.8545 1.0 1523217 IFLab2_000268 CC(=O)Nc1ccc(OCc2c(C)noc2C)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O13 compound treatment 0.1237 -0.0294 -1.15 -1.1536 -1.0 1192690 IFLab2_000269 OC(=O)c1cccc(c1)c2ccc(O)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O14 compound treatment 0.1389 -0.0142 -0.56 -0.5563 -1.0 1725286 IFLab2_000270 C(Nc1nnc(c2cccs2)c3ccccc13)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O15 compound treatment 0.1578 0.00474 0.19 0.1864 1.0 1152963 IFLab2_000271 O=C(CSC1CCCCC1)N2CCCCCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O16 compound treatment 0.1417 -0.0114 -0.45 -0.4463 -1.0 2068167 IFLab2_000272 Oc1ccc(NS(=O)(=O)c2cccs2)cc1c3c(O)ccc4ccccc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O17 compound treatment 0.1285 -0.0246 -0.96 -0.965 -1.0 2067908 IFLab2_000273 CN(C)C(=S)SCN1CCCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O18 compound treatment 0.0513 -0.102 -4.0 -3.9987 -1.0 2068348 IFLab2_000274 COc1cccc2sc(=NC(=O)C3=COCCO3)n(C)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O19 mock treatment 0.1383 -0.0148 -0.58 -0.5799 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O20 mock treatment 0.1472 -0.00586 -0.23 -0.2301 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O21 mock treatment 0.1416 -0.0115 -0.45 -0.4502 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O22 mock treatment 0.1358 -0.0173 -0.68 -0.6781 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O23 mock treatment 0.142 -0.0111 -0.43 -0.4345 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 O24 mock treatment 0.1585 0.00544 0.21 0.2139 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P01 compound treatment 0.1546 0.00154 0.06 0.0607 1.0 2068397 IFLab2_000275 O=S(=O)(/N=C(\NC#N)/c1ccccc1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P02 compound treatment 0.1612 0.00814 0.32 0.32 1.0 2068976 IFLab2_000276 COc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P03 compound treatment 0.1804 0.0273 1.07 1.0745 1.0 2068402 IFLab2_000277 CCOC(=O)c1ccsc1NC(=O)CC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P04 compound treatment 0.1326 -0.0205 -0.8 -0.8039 -1.0 2068980 IFLab2_000278 OCCNC(=O)CSc1nc2ccccc2c(=O)[nH]1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P05 compound treatment 0.1693 0.0162 0.64 0.6383 1.0 2068419 IFLab2_000279 Cc1sc(NC(=O)c2ccco2)c(C(N3CCCCC3)c4cccnc4)c1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P06 compound treatment 0.1402 -0.0129 -0.51 -0.5052 -1.0 2068981 IFLab2_000280 Brc1ccccc1NC2=NC(=O)/C(=C\c3cccs3)/S2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P07 compound treatment 0.1669 0.0138 0.54 0.544 1.0 2068656 IFLab2_000281 CC(C)CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P08 compound treatment 0.1609 0.00784 0.31 0.3082 1.0 2068984 IFLab2_000282 Cc1ccc2oc(=O)n(CCOc3ccccc3)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P09 compound treatment 0.1556 0.00254 0.1 0.1 1.0 2068670 IFLab2_000283 Cc1cc(C)nc(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P10 compound treatment 0.1671 0.014 0.55 0.5519 1.0 2068985 IFLab2_000284 O=C/1/C(=C/c2cccnc2)/CCCC\C1=C/c3cccnc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P11 compound treatment 0.1713 0.0182 0.72 0.7169 1.0 2068926 IFLab2_000285 O=C(/N=C/1\SC2CS(=O)(=O)CC2N1c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P12 compound treatment 0.1679 0.0148 0.58 0.5833 1.0 1321283 IFLab2_000286 OC(=O)Cn1c(Cc2ccccc2)nc3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P13 compound treatment 0.1365 -0.0166 -0.65 -0.6506 -1.0 2068932 IFLab2_000287 COc1ccc(cc1)c2nc3scc(c4ccccc4)n3n2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P14 compound treatment 0.3721 0.219 8.61 8.6077 1.0 2068987 IFLab2_000288 C(Sc1nnc(o1)c2ccccc2)c3cn4ccccc4n3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P15 compound treatment 0.1685 0.0154 0.61 0.6069 1.0 2068927 IFLab2_000289 O=c1oc2ccccc2n1CCOc3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P16 compound treatment 0.1689 0.0158 0.62 0.6226 1.0 2068989 IFLab2_000290 Cc1ccc(cc1C)c2cc(O)cc3sc(=O)oc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P17 compound treatment 0.1428 -0.0103 -0.4 -0.403 -1.0 2068933 IFLab2_000291 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)/C=C/c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P18 compound treatment 0.131 -0.0221 -0.87 -0.8667 -1.0 2069191 IFLab2_000292 Fc1ccc(CSC2=NCCN2S(=O)(=O)c3ccc(F)cc3)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P19 mock treatment 0.1354 -0.0177 -0.69 -0.6938 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P20 mock treatment 0.1369 -0.0162 -0.63 -0.6349 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P21 mock treatment 0.1443 -0.00876 -0.34 -0.3441 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P22 mock treatment 0.6311 0.478 18.79 18.7855 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P23 mock treatment 0.1736 0.0205 0.81 0.8073 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.1459 P24 mock treatment 0.1596 0.00654 0.26 0.2571 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A01 mock treatment 0.1739 0.00813 0.32 0.1375 -0.0278 -1.11 -0.5577 -0.4836 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A02 mock treatment 0.1712 0.00543 0.21 0.1593 -0.00601 -0.24 -0.0185 -0.0577 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A03 compound treatment 0.1689 0.00313 0.12 0.142 -0.0233 -0.93 -0.5698 -0.6082 1248 NINDS_000641 C[C@@]12CCC3C(CCc4cc(OC(=O)CCC(=O)O)ccc34)C2CCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A04 compound treatment 0.1682 0.00243 0.1 0.162 -0.00331 -0.13 -0.0258 -0.1585 1249 NINDS_000642 C[N+](C)(C)CC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A05 compound treatment 0.1186 -0.0472 -1.85 0.1054 -0.0599 -2.39 -2.9986 -0.9922 1250 NINDS_000643 COc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A06 compound treatment 0.1226 -0.0432 -1.7 0.1174 -0.0479 -1.91 -2.5494 -0.9983 1251 NINDS_000644 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A07 compound treatment 0.1601 -0.00567 -0.22 0.148 -0.0173 -0.69 -0.6453 -0.8902 1252 NINDS_000645 CC(C)NCC(O)c1cc(O)cc(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A08 compound treatment 0.1661 3.3E-4 0.01 0.1793 0.014 0.56 0.4032 0.7233 1253 NINDS_000646 C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A09 compound treatment 0.1612 -0.00457 -0.18 0.1546 -0.0107 -0.43 -0.4288 -0.926 1254 NINDS_000647 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A10 compound treatment 0.1867 0.0209 0.82 0.1847 0.0194 0.77 1.1278 0.9995 1255 NINDS_000648 NC(=O)c1ccc(cc1Cl)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A11 compound treatment 0.1529 -0.0129 -0.51 0.1789 0.0136 0.54 0.0252 0.034 1256 NINDS_000649 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A12 compound treatment 0.1755 0.00973 0.38 0.1812 0.0159 0.63 0.718 0.9709 1257 NINDS_000650 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A13 compound treatment 0.1563 -0.00947 -0.37 0.1632 -0.00211 -0.08 -0.3227 -0.8457 1258 NINDS_000651 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A14 compound treatment 0.1704 0.00463 0.18 0.1831 0.0178 0.71 0.6298 0.8607 1259 NINDS_000652 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A15 compound treatment 0.1613 -0.00447 -0.18 0.1586 -0.00671 -0.27 -0.3133 -0.9792 1260 NINDS_000653 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A16 compound treatment 0.1757 0.00993 0.39 0.1811 0.0158 0.63 0.7207 0.9736 1261 NINDS_000654 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A17 compound treatment 0.1575 -0.00827 -0.32 0.1571 -0.00821 -0.33 -0.4612 -1.0 1262 NINDS_000655 NC[C@H]1CC[C@@H](CC1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A18 compound treatment 0.1682 0.00243 0.1 0.1951 0.0298 1.19 0.9067 0.7615 1263 NINDS_000656 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A19 compound treatment 0.1669 0.00113 0.04 0.1836 0.0183 0.73 0.5466 0.7488 1264 NINDS_000657 OCc1ccccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A20 compound treatment 0.1814 0.0156 0.61 0.1723 0.00699 0.28 0.6312 0.936 1265 NINDS_000658 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A21 compound treatment 0.1629 -0.00287 -0.11 0.1742 0.00889 0.35 0.1706 0.4591 1266 NINDS_000659 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A22 compound treatment 0.1728 0.00703 0.28 0.1627 -0.00261 -0.1 0.1217 0.4123 1267 NINDS_000660 CC(=O)Nc1ccc(O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A23 mock treatment 0.1656 -1.7E-4 -0.01 0.1599 -0.00541 -0.22 -0.1572 -0.7287 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 A24 mock treatment 0.1586 -0.00717 -0.28 0.1846 0.0193 0.77 0.3441 0.4205 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B01 mock treatment 0.1632 -0.00257 -0.1 0.1685 0.00319 0.13 0.0184 0.1132 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B02 mock treatment 0.165 -7.7E-4 -0.03 0.1681 0.00279 0.11 0.0571 0.4963 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B03 compound treatment 0.1824 0.0166 0.65 0.1696 0.00429 0.17 0.5829 0.8629 1268 NINDS_000661 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B04 compound treatment 0.1605 -0.00527 -0.21 0.1818 0.0165 0.66 0.3181 0.4618 1269 NINDS_000662 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B05 compound treatment 0.1327 -0.0331 -1.3 0.1309 -0.0344 -1.37 -1.8884 -0.9996 1270 NINDS_000663 C[N+](C)(C)CCCCCC[N+](C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B06 compound treatment 0.1111 -0.0547 -2.15 0.118 -0.0473 -1.89 -2.8521 -0.9979 1271 NINDS_000664 CC(=O)OC(CC(=O)O)[N+](C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B07 compound treatment 0.145 -0.0208 -0.82 0.1675 0.00219 0.09 -0.5155 -0.628 1272 NINDS_000665 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B08 compound treatment 0.1582 -0.00757 -0.3 0.1802 0.0149 0.59 0.2091 0.3151 1273 NINDS_000666 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B09 compound treatment 0.1767 0.0109 0.43 0.1578 -0.00751 -0.3 0.092 0.1758 1274 NINDS_000667 C1CN2C[C@@H](N=C2S1)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B10 compound treatment 0.1528 -0.013 -0.51 0.1703 0.00499 0.2 -0.2199 -0.402 1275 NINDS_000668 CC(=O)NCCc1c[nH]c2ccc(O)cc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B11 compound treatment 0.1522 -0.0136 -0.53 0.1685 0.00319 0.13 -0.2873 -0.5241 1000129 NINDS_000669 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B12 compound treatment 0.1593 -0.00647 -0.25 0.1797 0.0144 0.57 0.2255 0.3597 1277 NINDS_000670 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B13 compound treatment 0.1808 0.015 0.59 0.1722 0.00689 0.27 0.6117 0.9392 1278 NINDS_000671 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B14 compound treatment 0.1552 -0.0106 -0.42 0.1752 0.00989 0.39 -0.0152 -0.0265 1279 NINDS_000672 N[C@@H]([C@@H]1CC(=NO1)Cl)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B15 compound treatment 0.1564 -0.00937 -0.37 0.1686 0.00329 0.13 -0.1678 -0.4292 1280 NINDS_000673 NCCNC(=O)c1ccc(Cl)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B16 compound treatment 0.1618 -0.00397 -0.16 0.1878 0.0225 0.9 0.5232 0.5753 3174477 NINDS_000674 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B17 compound treatment 0.1681 0.00233 0.09 0.1908 0.0255 1.02 0.7828 0.7677 1282 NINDS_000675 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B18 compound treatment 0.1587 -0.00707 -0.28 0.1643 -0.00101 -0.04 -0.225 -0.8014 3046211 NINDS_000676 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B19 compound treatment 0.1674 0.00163 0.06 0.1601 -0.00521 -0.21 -0.1016 -0.4674 1284 NINDS_000677 OC(=O)CN(CC(=O)O)Cc1cc2c(c3ccccc3C(=O)O)c4cc(CN(CC(=O)O)CC(=O)O)c(=O)cc4oc2cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B20 compound treatment 0.1488 -0.017 -0.67 0.1662 8.87E-4 0.04 -0.4466 -0.6687 1285 NINDS_000678 CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B21 compound treatment 0.1479 -0.0179 -0.7 0.1614 -0.00391 -0.16 -0.6068 -0.8435 1286 NINDS_000679 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B22 compound treatment 0.1649 -8.7E-4 -0.03 0.16 -0.00531 -0.21 -0.1739 -0.8108 1287 NINDS_000680 CC(=O)C1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B23 mock treatment 0.1734 0.00763 0.3 0.1619 -0.00341 -0.14 0.1159 0.3519 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 B24 mock treatment 0.1564 -0.00937 -0.37 0.1716 0.00629 0.25 -0.0832 -0.1869 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C01 mock treatment 0.1464 -0.0194 -0.76 0.1396 -0.0257 -1.02 -1.2626 -0.9893 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C02 mock treatment 0.1598 -0.00597 -0.23 0.1553 -0.01 -0.4 -0.448 -0.968 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C03 compound treatment 0.1572 -0.00857 -0.34 0.1543 -0.011 -0.44 -0.5484 -0.9915 1288 NINDS_000681 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C04 compound treatment 0.1679 0.00213 0.08 0.1632 -0.00211 -0.08 -3.0E-4 -0.0029 1289 NINDS_000682 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C05 compound treatment 0.1636 -0.00217 -0.09 0.1541 -0.0112 -0.45 -0.3762 -0.8272 1290 NINDS_000683 OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C06 compound treatment 0.1648 -9.7E-4 -0.04 0.1577 -0.00761 -0.3 -0.2414 -0.7898 1291 NINDS_000684 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C07 compound treatment 0.1669 0.00113 0.04 0.1587 -0.00661 -0.26 -0.1549 -0.5798 1292 NINDS_000685 O=c1[nH]cnc2[nH]ncc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C08 compound treatment 0.1739 0.00813 0.32 0.1836 0.0183 0.73 0.7411 0.9315 1293 NINDS_000686 CC(=O)OCC[N+](C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C09 compound treatment 0.1712 0.00543 0.21 0.1529 -0.0124 -0.49 -0.1988 -0.3691 1294 NINDS_000687 CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C10 compound treatment 0.1709 0.00513 0.2 0.1579 -0.00741 -0.3 -0.0663 -0.1854 1295 NINDS_000688 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C11 compound treatment 0.1655 -2.7E-4 -0.01 0.1553 -0.01 -0.4 -0.2896 -0.7257 2550 NINDS_000689 O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C12 compound treatment 0.1657 -7.03E-5 0.0 0.1759 0.0106 0.42 0.2963 0.7025 1000131 NINDS_000690 C1CCN2CC3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C13 compound treatment 0.1675 0.00173 0.07 0.171 0.00569 0.23 0.2083 0.8805 3174481 NINDS_000691 CNC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C14 compound treatment 0.1607 -0.00507 -0.2 0.1728 0.00749 0.3 0.0701 0.1953 1297 NINDS_000692 COc1cc(CC=C)ccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C15 compound treatment 0.1611 -0.00467 -0.18 0.1642 -0.00111 -0.04 -0.1611 -0.8534 1298 NINDS_000693 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C16 compound treatment 0.1667 9.3E-4 0.04 0.1785 0.0132 0.53 0.3974 0.7545 1299 NINDS_000694 Nc1ccc(cc1)C(=O)NCC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C17 compound treatment 0.1703 0.00453 0.18 0.1742 0.00889 0.35 0.3762 0.9494 1300 NINDS_000695 OC(=O)c1cccnc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C18 compound treatment 0.1504 -0.0154 -0.6 0.1749 0.00959 0.38 -0.157 -0.2197 1301 NINDS_000696 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C19 compound treatment 0.1646 -0.00117 -0.05 0.159 -0.00631 -0.25 -0.2104 -0.8228 1302 NINDS_000697 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C20 compound treatment 0.1637 -0.00207 -0.08 0.1804 0.0151 0.6 0.3675 0.6059 1303 NINDS_000698 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C21 compound treatment 0.1658 2.97E-5 0.0 0.1715 0.00619 0.25 0.1751 0.7104 1304 NINDS_000699 ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C22 compound treatment 0.1748 0.00903 0.35 0.1829 0.0176 0.7 0.7464 0.9503 1305 NINDS_000700 CCOC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccc(OC)cc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C23 mock treatment 0.1512 -0.0146 -0.57 0.1562 -0.00911 -0.36 -0.6616 -0.9758 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 C24 mock treatment 0.1536 -0.0122 -0.48 0.1792 0.0139 0.55 0.0531 0.0726 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D01 mock treatment 0.1899 0.0241 0.95 0.1808 0.0155 0.62 1.1068 0.9783 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D02 mock treatment 0.1629 -0.00287 -0.11 0.1847 0.0194 0.77 0.4664 0.5975 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D03 compound treatment 0.1695 0.00373 0.15 0.2171 0.0518 2.06 1.5627 0.7554 3046265 NINDS_000701 Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D04 compound treatment 0.159 -0.00677 -0.27 0.1627 -0.00261 -0.1 -0.2617 -0.9161 935 NINDS_000702 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D05 compound treatment 0.1613 -0.00447 -0.18 0.1689 0.00359 0.14 -0.0232 -0.1022 1307 NINDS_000703 ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D06 compound treatment 0.1675 0.00173 0.07 0.1478 -0.0175 -0.7 -0.4453 -0.6352 1308 NINDS_000704 CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D07 compound treatment 0.1744 0.00863 0.34 0.1732 0.00789 0.31 0.462 0.9993 3046268 NINDS_000705 Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D08 compound treatment 0.1395 -0.0263 -1.03 0.1676 0.00229 0.09 -0.6655 -0.6422 1310 NINDS_000706 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D09 compound treatment 0.1448 -0.021 -0.82 0.17 0.00469 0.19 -0.4506 -0.5333 1311 NINDS_000707 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D10 compound treatment 0.155 -0.0108 -0.42 0.1564 -0.00891 -0.36 -0.5504 -0.9962 1312 NINDS_000708 C[As](=O)(C)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D11 compound treatment 0.1671 0.00133 0.05 0.175 0.00969 0.39 0.3099 0.7956 1313 NINDS_000709 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D12 compound treatment 0.1518 -0.014 -0.55 0.1664 0.00109 0.04 -0.3576 -0.6493 1314 NINDS_000710 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D13 compound treatment 0.1575 -0.00827 -0.32 0.1626 -0.00271 -0.11 -0.3062 -0.8941 1315 NINDS_000711 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D14 compound treatment 0.1492 -0.0166 -0.65 0.1746 0.00929 0.37 -0.1988 -0.2654 1316 NINDS_000712 CC(C)(C)NCC(O)c1ccccc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D15 compound treatment 0.1687 0.00293 0.12 0.1742 0.00889 0.35 0.3318 0.8911 3046321 NINDS_000713 Nc1ncnc2n(cnc12)C3OC(CO)[C@H](O)C3O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D16 compound treatment 0.1575 -0.00827 -0.32 0.162 -0.00331 -0.13 -0.3231 -0.9212 1317 NINDS_000714 Fc1ccc(cc1)C(c2ccccc2)(c3ccccc3F)n4ccnc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D17 compound treatment 0.1715 0.00573 0.23 0.171 0.00569 0.23 0.3194 1.0 1318 NINDS_000715 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D18 compound treatment 0.1432 -0.0226 -0.89 0.1841 0.0188 0.75 -0.0979 -0.0843 1319 NINDS_000716 NCCCCN 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D19 compound treatment 0.1431 -0.0227 -0.89 0.1656 2.87E-4 0.01 -0.6218 -0.698 445 NINDS_000717 NC(=O)c1cccc(N)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D20 compound treatment 0.1477 -0.0181 -0.71 0.1607 -0.00461 -0.18 -0.6321 -0.8617 2114344 NINDS_000718 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D21 compound treatment 0.1486 -0.0172 -0.67 0.1755 0.0102 0.41 -0.1901 -0.2414 1321 NINDS_000719 Cc1cc(=O)[nH]c(=S)[nH]1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D22 compound treatment 0.1569 -0.00887 -0.35 0.1819 0.0166 0.66 0.2208 0.2956 1322 NINDS_000720 COc1cc2ccc(=O)oc2cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D23 mock treatment 0.1671 0.00133 0.05 0.1752 0.00989 0.39 0.3155 0.7939 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 D24 mock treatment 0.1629 -0.00287 -0.11 0.1752 0.00989 0.39 0.1988 0.4852 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E01 mock treatment 0.1728 0.00703 0.28 0.1437 -0.0216 -0.86 -0.4136 -0.4573 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E02 mock treatment 0.1769 0.0111 0.44 0.1649 -4.13E-4 -0.02 0.2976 0.68 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E03 compound treatment 0.1561 -0.00967 -0.38 0.1398 -0.0255 -1.02 -0.9875 -0.9099 1323 NINDS_000721 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E04 compound treatment 0.1796 0.0138 0.54 0.1668 0.00149 0.06 0.4262 0.7796 1324 NINDS_000722 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E05 compound treatment 0.1682 0.00243 0.1 0.1546 -0.0107 -0.43 -0.2343 -0.5357 1325 NINDS_000723 NC1(CCCC1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E06 compound treatment 0.1671 0.00133 0.05 0.169 0.00369 0.15 0.1408 0.9032 1000132 NINDS_000724 CC1(C)C2CCC1(C)C(=O)C2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E07 compound treatment 0.1608 -0.00497 -0.2 0.1514 -0.0139 -0.55 -0.5301 -0.9019 1327 NINDS_000725 C[N+](C)(C)CCOC(=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E08 compound treatment 0.1736 0.00783 0.31 0.1768 0.0115 0.46 0.5412 0.9813 1328 NINDS_000726 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E09 compound treatment 0.1755 0.00973 0.38 0.1593 -0.00601 -0.24 0.101 0.2238 1329 NINDS_000727 NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E10 compound treatment 0.1646 -0.00117 -0.05 0.1633 -0.00201 -0.08 -0.0892 -0.9652 1330 NINDS_000728 ClCCN(CCCl)CCCl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E11 compound treatment 0.1674 0.00163 0.06 0.1605 -0.00481 -0.19 -0.0903 -0.4467 1331 NINDS_000729 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E12 compound treatment 0.1695 0.00373 0.15 0.1746 0.00929 0.37 0.3653 0.9178 451 NINDS_000730 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E13 compound treatment 0.1802 0.0144 0.57 0.1611 -0.00421 -0.17 0.2823 0.4773 1332 NINDS_000731 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E14 compound treatment 0.1638 -0.00197 -0.08 0.1645 -8.13E-4 -0.03 -0.0776 -0.9252 1333 NINDS_000732 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E15 compound treatment 0.1693 0.00353 0.14 0.1554 -0.00991 -0.39 -0.1812 -0.4329 1334 NINDS_000733 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E16 compound treatment 0.169 0.00323 0.13 0.1714 0.00609 0.24 0.2612 0.9544 1335 NINDS_000734 COc1cccc(C(=O)c2ccccc2O)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E17 compound treatment 0.1695 0.00373 0.15 0.1753 0.00999 0.4 0.385 0.9079 1336 NINDS_000735 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E18 compound treatment 0.1514 -0.0144 -0.56 0.2048 0.0395 1.57 0.7132 0.4267 1337 NINDS_000736 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E19 compound treatment 0.1684 0.00263 0.1 0.1768 0.0115 0.46 0.3967 0.8455 1338 NINDS_000737 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E20 compound treatment 0.1727 0.00693 0.27 0.1805 0.0152 0.61 0.6204 0.935 1339 NINDS_000738 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E21 compound treatment 0.1689 0.00313 0.12 0.1777 0.0124 0.49 0.436 0.8571 1340 NINDS_000739 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E22 compound treatment 0.1681 0.00233 0.09 0.1717 0.00639 0.25 0.2447 0.9047 1341 NINDS_000740 CC(=O)OCC(COC(=O)C)OC(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E23 mock treatment 0.181 0.0152 0.6 0.1675 0.00219 0.09 0.4848 0.8016 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 E24 mock treatment 0.1713 0.00553 0.22 0.163 -0.00231 -0.09 0.0885 0.3749 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F01 mock treatment 0.218 0.0522 2.05 0.1732 0.00789 0.31 1.6735 0.806 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F02 mock treatment 0.1779 0.0121 0.48 0.167 0.00169 0.07 0.3846 0.7989 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F03 compound treatment 0.1684 0.00263 0.1 0.1641 -0.00121 -0.05 0.0389 0.341 1342 NINDS_000741 CN(C)C(=S)SSC(=S)N(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F04 compound treatment 0.1666 8.3E-4 0.03 0.1618 -0.00351 -0.14 -0.0759 -0.5282 1343 NINDS_000742 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F05 compound treatment 0.1527 -0.0131 -0.51 0.1587 -0.00661 -0.26 -0.5495 -0.9519 1344 NINDS_000743 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F06 compound treatment 0.1658 2.97E-5 0.0 0.1637 -0.00161 -0.06 -0.0446 -0.6942 1000133 NINDS_000744 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F07 compound treatment 0.1562 -0.00957 -0.38 0.1568 -0.00851 -0.34 -0.5058 -0.9987 1346 NINDS_000745 CCN(CC)CCNC(=O)COc1ccc(OC)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F08 compound treatment 0.1669 0.00113 0.04 0.1652 -1.13E-4 0.0 0.0282 0.6324 1347 NINDS_000746 CC1=CCCC2(C)CCC3C(OC(=O)C3=C)C12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F09 compound treatment 0.1531 -0.0127 -0.5 0.1557 -0.00961 -0.38 -0.6229 -0.9916 1348 NINDS_000747 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F10 compound treatment 0.165 -7.7E-4 -0.03 0.162 -0.00331 -0.13 -0.1147 -0.8473 3046390 NINDS_000748 CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F11 compound treatment 0.1477 -0.0181 -0.71 0.1707 0.00539 0.21 -0.3503 -0.4723 924 NINDS_000749 NC(=N)NC(=N)Nc1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F12 compound treatment 0.1521 -0.0137 -0.54 0.1641 -0.00121 -0.05 -0.414 -0.7676 3172708 NINDS_000750 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F13 compound treatment 0.1564 -0.00937 -0.37 0.1528 -0.0125 -0.5 -0.6129 -0.9889 1350 NINDS_000751 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F14 compound treatment 0.1533 -0.0125 -0.49 0.1566 -0.00871 -0.35 -0.592 -0.9857 1351 NINDS_000752 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F15 compound treatment 0.1482 -0.0176 -0.69 0.17 0.00469 0.19 -0.3562 -0.498 1352 NINDS_000753 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F16 compound treatment 0.162 -0.00377 -0.15 0.1614 -0.00391 -0.16 -0.215 -0.9997 1353 NINDS_000754 COC(=O)/C(=C/1\OC(=O)C(C1=O)c2ccccc2)/c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F17 compound treatment 0.176 0.0102 0.4 0.1646 -7.13E-4 -0.03 0.2642 0.6555 1354 NINDS_000755 OS(=O)(=O)CCS 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F18 compound treatment 0.1673 0.00153 0.06 0.1797 0.0144 0.57 0.4478 0.777 1355 NINDS_000756 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F19 compound treatment 0.1568 -0.00897 -0.35 0.1557 -0.00961 -0.38 -0.5201 -0.9991 1356 NINDS_000757 Oc1cccc2cccnc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F20 compound treatment 0.1507 -0.0151 -0.59 0.171 0.00569 0.23 -0.2585 -0.4077 1357 NINDS_000758 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F21 compound treatment 0.1638 -0.00197 -0.08 0.1595 -0.00581 -0.23 -0.2185 -0.8948 1358 NINDS_000759 CN(CCCl)CCCl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F22 compound treatment 0.1747 0.00893 0.35 0.1763 0.011 0.44 0.5577 0.994 1359 NINDS_000760 C[C@H]1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)O[C@@]61CCC(C)CN6 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F23 mock treatment 0.1641 -0.00167 -0.07 0.1754 0.0101 0.4 0.2378 0.5839 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 F24 mock treatment 0.1798 0.014 0.55 0.1836 0.0183 0.73 0.9051 0.9905 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G01 mock treatment 0.1773 0.0115 0.45 0.1612 -0.00411 -0.16 0.2045 0.4245 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G02 mock treatment 0.1593 -0.00647 -0.25 0.1546 -0.0107 -0.43 -0.4816 -0.9694 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G03 compound treatment 0.1705 0.00473 0.19 0.1466 -0.0187 -0.75 -0.3958 -0.5151 1360 NINDS_000761 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G04 compound treatment 0.1627 -0.00307 -0.12 0.1465 -0.0188 -0.75 -0.6153 -0.8105 1361 NINDS_000762 Clc1cc(Cl)c(OCC#CI)cc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G05 compound treatment 0.1571 -0.00867 -0.34 0.1556 -0.00971 -0.39 -0.5146 -0.998 1362 NINDS_000763 COc1c2occc2cc3ccc(=O)oc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G06 compound treatment 0.1554 -0.0104 -0.41 0.164 -0.00131 -0.05 -0.3251 -0.7914 1363 NINDS_000764 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G07 compound treatment 0.1694 0.00363 0.14 0.1517 -0.0136 -0.54 -0.2827 -0.504 1364 NINDS_000765 OC(=O)/C(=C/c1cccc(O)c1)/C#N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G08 compound treatment 0.1608 -0.00497 -0.2 0.1582 -0.00711 -0.28 -0.3385 -0.9835 1365 NINDS_000766 CN(C)CCC=C1c2ccccc2CCc3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G09 compound treatment 0.1642 -0.00157 -0.06 0.163 -0.00231 -0.09 -0.1088 -0.981 3172713 NINDS_000767 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G10 compound treatment 0.1664 6.3E-4 0.02 0.1555 -0.00981 -0.39 -0.259 -0.661 1367 NINDS_000768 Cc1cc(O)ccc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G11 compound treatment 0.1681 0.00233 0.09 0.148 -0.0173 -0.69 -0.423 -0.6079 1368 NINDS_000769 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G12 compound treatment 0.1716 0.00583 0.23 0.178 0.0127 0.51 0.5194 0.9359 3172714 NINDS_000770 C[n+]1ccccc1/C=N/O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G13 compound treatment 0.1747 0.00893 0.35 0.1685 0.00319 0.13 0.3379 0.9055 1370 NINDS_000771 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G14 compound treatment 0.1414 -0.0244 -0.96 0.1781 0.0128 0.51 -0.3169 -0.2922 1371 NINDS_000772 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G15 compound treatment 0.1586 -0.00717 -0.28 0.1535 -0.0118 -0.47 -0.532 -0.9699 1372 NINDS_000773 OC(=O)c1cccnc1C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G16 compound treatment 0.1502 -0.0156 -0.61 0.1677 0.00239 0.1 -0.3654 -0.5901 448 NINDS_000774 Clc1cccc(Cl)c1N=C2NCCN2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G17 compound treatment 0.1822 0.0164 0.65 0.1743 0.00899 0.36 0.7097 0.9613 1373 NINDS_000775 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G18 compound treatment 0.1624 -0.00337 -0.13 0.198 0.0327 1.3 0.8273 0.6319 1374 NINDS_000776 Oc1c(Br)cc(Br)c2cccnc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G19 compound treatment 0.1557 -0.0101 -0.4 0.1547 -0.0106 -0.42 -0.5788 -0.9995 1001324 NINDS_000777 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G20 compound treatment 0.1631 -0.00267 -0.1 0.1624 -0.00291 -0.12 -0.1563 -0.9987 3172716 NINDS_000778 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G21 compound treatment 0.1643 -0.00147 -0.06 0.1636 -0.00171 -0.07 -0.0891 -0.9966 1377 NINDS_000779 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G22 compound treatment 0.1613 -0.00447 -0.18 0.1693 0.00399 0.16 -0.0119 -0.0502 1378 NINDS_000780 NCCc1ccc(O)c(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G23 mock treatment 0.1435 -0.0223 -0.88 0.1387 -0.0266 -1.06 -1.3686 -0.9955 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 G24 mock treatment 0.1562 -0.00957 -0.38 0.1379 -0.0274 -1.09 -1.0382 -0.8988 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H01 mock treatment 0.1722 0.00643 0.25 0.1892 0.0239 0.95 0.8516 0.8649 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H02 mock treatment 0.1759 0.0101 0.4 0.1627 -0.00261 -0.1 0.2079 0.5052 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H03 compound treatment 0.1648 -9.7E-4 -0.04 0.1732 0.00789 0.31 0.1952 0.6168 1000134 NINDS_000781 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H04 compound treatment 0.1663 5.3E-4 0.02 0.1773 0.012 0.48 0.3524 0.7372 1380 NINDS_000782 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H05 compound treatment 0.1639 -0.00187 -0.07 0.1587 -0.00661 -0.26 -0.2383 -0.8711 1381 NINDS_000783 Nc1ccc(cc1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H06 compound treatment 0.1491 -0.0167 -0.66 0.1534 -0.0119 -0.47 -0.7988 -0.9875 1382 NINDS_000784 OCCS 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H07 compound treatment 0.1662 4.3E-4 0.02 0.1984 0.0331 1.32 0.9441 0.7161 1383 NINDS_000785 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H08 compound treatment 0.1445 -0.0213 -0.84 0.1585 -0.00681 -0.27 -0.783 -0.8909 3045655 NINDS_000786 CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H09 compound treatment 0.1513 -0.0145 -0.57 0.1474 -0.0179 -0.71 -0.9067 -0.9937 1384 NINDS_000787 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H10 compound treatment 0.1433 -0.0225 -0.88 0.1519 -0.0134 -0.53 -1.0023 -0.9711 1385 NINDS_000788 C(/C=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H11 compound treatment 0.1456 -0.0202 -0.79 0.1613 -0.00401 -0.16 -0.6735 -0.833 1386 NINDS_000789 CN1CC(c2ccccc2)c3cccc(N)c3C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H12 compound treatment 0.1414 -0.0244 -0.96 0.1528 -0.0125 -0.5 -1.0297 -0.9537 1387 NINDS_000790 OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H13 compound treatment 0.1617 -0.00407 -0.16 0.1515 -0.0138 -0.55 -0.5022 -0.8764 1388 NINDS_000791 Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H14 compound treatment 0.1576 -0.00817 -0.32 0.1565 -0.00881 -0.35 -0.4753 -0.999 1389 NINDS_000792 CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H15 compound treatment 0.1477 -0.0181 -0.71 0.1726 0.00729 0.29 -0.2968 -0.3869 3045662 NINDS_000793 CC(N)C(O)c1cccc(O)c1.OC(C(O)C(=O)O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H16 compound treatment 0.1496 -0.0162 -0.64 0.1629 -0.00241 -0.1 -0.5173 -0.8049 1390 NINDS_000794 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H17 compound treatment 0.1622 -0.00357 -0.14 0.1617 -0.00361 -0.14 -0.201 -0.9999 1391 NINDS_000795 CC(N)C(O)c1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H18 compound treatment 0.1486 -0.0172 -0.67 0.1546 -0.0107 -0.43 -0.7789 -0.9756 3172720 NINDS_000796 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H19 compound treatment 0.1647 -0.00107 -0.04 0.1886 0.0233 0.93 0.6263 0.6744 1393 NINDS_000797 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H20 compound treatment 0.1411 -0.0247 -0.97 0.1718 0.00649 0.26 -0.5027 -0.5011 360 NINDS_000798 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H21 compound treatment 0.1469 -0.0189 -0.74 0.1573 -0.00801 -0.32 -0.7501 -0.9291 1394 NINDS_000799 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H22 compound treatment 0.172 0.00623 0.24 0.1691 0.00379 0.15 0.2798 0.973 1395 NINDS_000800 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H23 mock treatment 0.1299 -0.0359 -1.41 0.1559 -0.00941 -0.38 -1.2619 -0.8651 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 H24 mock treatment 0.1523 -0.0135 -0.53 0.1474 -0.0179 -0.71 -0.879 -0.9892 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I01 mock treatment 0.1464 -0.0194 -0.76 0.1507 -0.0146 -0.58 -0.9499 -0.9912 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I02 mock treatment 0.1598 -0.00597 -0.23 0.1549 -0.0104 -0.41 -0.4593 -0.9636 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I03 compound treatment 0.1756 0.00983 0.39 0.1572 -0.00811 -0.32 0.0446 0.0885 1396 NINDS_000801 Cc1cc(O)cc(C)c1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I04 compound treatment 0.1562 -0.00957 -0.38 0.1741 0.00879 0.35 -0.0184 -0.0357 1397 NINDS_000802 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I05 compound treatment 0.1656 -1.7E-4 -0.01 0.1597 -0.00561 -0.22 -0.1629 -0.7279 1398 NINDS_000803 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I06 compound treatment 0.1528 -0.013 -0.51 0.1762 0.0109 0.43 -0.0537 -0.0802 1000135 NINDS_000804 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I07 compound treatment 0.1611 -0.00467 -0.18 0.1643 -0.00101 -0.04 -0.1583 -0.8424 1400 NINDS_000805 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I08 compound treatment 0.1664 6.3E-4 0.02 0.1724 0.00709 0.28 0.2172 0.7661 2551 NINDS_000806 COc1cc(NC(C)CCCN)c2ncccc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I09 compound treatment 0.1739 0.00813 0.32 0.1536 -0.0117 -0.47 -0.1041 -0.184 3046406 NINDS_000807 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I10 compound treatment 0.1794 0.0136 0.54 0.1902 0.0249 0.99 1.0799 0.9582 1401 NINDS_000808 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I11 compound treatment 0.1758 0.01 0.39 0.1549 -0.0104 -0.41 -0.0147 -0.0256 1402 NINDS_000809 CC[N+](C)(C)c1cccc(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I12 compound treatment 0.1598 -0.00597 -0.23 0.1829 0.0176 0.7 0.3296 0.446 1403 NINDS_000810 COC(=O)C1=CCCN(C)C1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I13 compound treatment 0.1753 0.00953 0.37 0.1785 0.0132 0.53 0.6363 0.9862 1404 NINDS_000811 Nc1ccc(N=Nc2ccccc2)c(N)n1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I14 compound treatment 0.1779 0.0121 0.48 0.1647 -6.13E-4 -0.02 0.3198 0.67 1000136 NINDS_000812 CC12CCC3C(=CCc4cc(O)ccc34)C2CCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I15 compound treatment 0.1774 0.0116 0.46 0.1772 0.0119 0.47 0.6581 0.9998 1406 NINDS_000813 NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I16 compound treatment 0.1583 -0.00747 -0.29 0.1624 -0.00291 -0.12 -0.2896 -0.9175 1407 NINDS_000814 NC(COCc1ccccc1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I17 compound treatment 0.1554 -0.0104 -0.41 0.1524 -0.0129 -0.51 -0.652 -0.9933 1408 NINDS_000815 NC1(CC2CC3CC(C2)C1)C3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I18 compound treatment 0.1683 0.00253 0.1 0.1578 -0.00751 -0.3 -0.1414 -0.4482 1409 NINDS_000816 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I19 compound treatment 0.1497 -0.0161 -0.63 0.1829 0.0176 0.7 0.0489 0.0519 1410 NINDS_000817 S=P(N1CC1)(N2CC2)N3CC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I20 compound treatment 0.1796 0.0138 0.54 0.177 0.0117 0.47 0.7136 0.997 1411 NINDS_000818 COc1ccc(cc1)/C(=C(\c2ccc(OC)cc2)/c3cccc(OC)c3)/Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I21 compound treatment 0.1577 -0.00807 -0.32 0.1446 -0.0207 -0.83 -0.8078 -0.9137 1412 NINDS_000819 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I22 compound treatment 0.1632 -0.00257 -0.1 0.1838 0.0185 0.74 0.4494 0.6045 1413 NINDS_000820 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I23 mock treatment 0.1612 -0.00457 -0.18 0.1639 -0.00141 -0.06 -0.1668 -0.8862 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 I24 mock treatment 0.1559 -0.00987 -0.39 0.1778 0.0125 0.5 0.0775 0.1229 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J01 mock treatment 0.1664 6.3E-4 0.02 0.1955 0.0302 1.2 0.868 0.7215 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J02 mock treatment 0.1693 0.00353 0.14 0.163 -0.00231 -0.09 0.0329 0.1977 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J03 compound treatment 0.1748 0.00903 0.35 0.1912 0.0259 1.03 0.9802 0.8987 1414 NINDS_000821 CC(=O)NO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J04 compound treatment 0.1664 6.3E-4 0.02 0.1606 -0.00471 -0.19 -0.1153 -0.6087 142 NINDS_000822 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J05 compound treatment 0.1682 0.00243 0.1 0.173 0.00769 0.31 0.2841 0.8855 1415 NINDS_000823 FC(F)(F)c1cccc(c1)N2CCNCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J06 compound treatment 0.1655 -2.7E-4 -0.01 0.1797 0.0144 0.57 0.3978 0.6939 1416 NINDS_000824 Cn1c(=O)n(C)c2[nH]c(nc2c1=O)C3CCCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J07 compound treatment 0.1682 0.00243 0.1 0.1623 -0.00301 -0.12 -0.0174 -0.1132 1417 NINDS_000825 CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J08 compound treatment 0.1656 -1.7E-4 -0.01 0.1842 0.0189 0.75 0.5274 0.7008 383 NINDS_000826 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J09 compound treatment 0.1525 -0.0133 -0.52 0.1829 0.0176 0.7 0.1268 0.1451 1418 NINDS_000827 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J10 compound treatment 0.1413 -0.0245 -0.96 0.1811 0.0158 0.63 -0.2352 -0.2047 1419 NINDS_000828 NCCSSCCN 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J11 compound treatment 0.1429 -0.0229 -0.9 0.1617 -0.00361 -0.14 -0.7373 -0.81 1420 NINDS_000829 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4ccccc34 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J12 compound treatment 0.1496 -0.0162 -0.64 0.1596 -0.00571 -0.23 -0.6103 -0.9041 1421 NINDS_000830 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J13 compound treatment 0.1503 -0.0155 -0.61 0.1724 0.00709 0.28 -0.2302 -0.3434 1422 NINDS_000831 CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J14 compound treatment 0.171 0.00523 0.21 0.1808 0.0155 0.62 0.5816 0.8943 3172845 NINDS_000832 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J15 compound treatment 0.1465 -0.0193 -0.76 0.1711 0.00579 0.23 -0.3724 -0.4705 1424 NINDS_000833 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J16 compound treatment 0.1446 -0.0212 -0.83 0.157 -0.00831 -0.33 -0.8225 -0.9185 1425 NINDS_000834 CC(N)COc1c(C)cccc1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J17 compound treatment 0.1541 -0.0117 -0.46 0.1764 0.0111 0.44 -0.0119 -0.0187 1426 NINDS_000835 ClCCNC(=O)N(CCCl)N=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J18 compound treatment 0.1461 -0.0197 -0.77 0.1566 -0.00871 -0.35 -0.792 -0.9347 3172846 NINDS_000836 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J19 compound treatment 0.1822 0.0164 0.65 0.1559 -0.00941 -0.38 0.1913 0.2563 1428 NINDS_000837 CC(C)NCC(O)COc1cccc2[nH]ccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J20 compound treatment 0.1769 0.0111 0.44 0.1643 -0.00101 -0.04 0.2807 0.6392 1429 NINDS_000838 CCCCOC(=O)c1ccc(N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J21 compound treatment 0.1743 0.00853 0.34 0.1623 -0.00301 -0.12 0.1521 0.4273 1430 NINDS_000839 CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J22 compound treatment 0.1685 0.00273 0.11 0.1545 -0.0108 -0.43 -0.2288 -0.5153 1431 NINDS_000840 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J23 mock treatment 0.171 0.00523 0.21 0.1633 -0.00201 -0.08 0.0886 0.4017 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 J24 mock treatment 0.1818 0.016 0.63 0.1545 -0.0108 -0.43 0.1408 0.1845 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K01 mock treatment 0.1732 0.00743 0.29 0.1476 -0.0177 -0.71 -0.2926 -0.3831 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K02 mock treatment 0.1743 0.00853 0.34 0.1628 -0.00251 -0.1 0.1662 0.4752 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K03 compound treatment 0.1488 -0.017 -0.67 0.1698 0.00449 0.18 -0.3451 -0.4999 1432 NINDS_000841 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K04 compound treatment 0.1751 0.00933 0.37 0.1655 1.87E-4 0.01 0.2645 0.7214 1433 NINDS_000842 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K05 compound treatment 0.1621 -0.00367 -0.14 0.1575 -0.00781 -0.31 -0.3221 -0.9389 437 NINDS_000843 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K06 compound treatment 0.1691 0.00333 0.13 0.1864 0.0211 0.84 0.6866 0.8075 1434 NINDS_000844 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K07 compound treatment 0.1604 -0.00537 -0.21 0.157 -0.00831 -0.33 -0.3834 -0.9763 1435 NINDS_000845 CN1[C@@H]2CC(O)C1CC(C2)OC(=O)[C@H](CO)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K08 compound treatment 0.1683 0.00253 0.1 0.1824 0.0171 0.68 0.5517 0.8019 1436 NINDS_000846 CCCNC(C)C(=O)Nc1ccccc1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K09 compound treatment 0.1792 0.0134 0.53 0.1756 0.0103 0.41 0.663 0.9922 1437 NINDS_000847 CS(=O)(=O)OCCCCOS(=O)(=O)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K10 compound treatment 0.1782 0.0124 0.49 0.1512 -0.0141 -0.56 -0.0522 -0.0701 1438 NINDS_000848 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K11 compound treatment 0.1809 0.0151 0.59 0.1628 -0.00251 -0.1 0.3496 0.5799 1439 NINDS_000849 CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K12 compound treatment 0.1647 -0.00107 -0.04 0.1772 0.0119 0.47 0.3052 0.6418 1440 NINDS_000850 COc1ccc2cc(CCC(=O)C)ccc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K13 compound treatment 0.1654 -3.7E-4 -0.01 0.1888 0.0235 0.94 0.6514 0.696 1441 NINDS_000851 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K14 compound treatment 0.173 0.00723 0.28 0.1724 0.00709 0.28 0.4006 1.0 1442 NINDS_000852 CC(=O)NC1SCCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K15 compound treatment 0.1718 0.00603 0.24 0.1653 -1.27E-5 0.0 0.1672 0.7056 1443 NINDS_000853 CN(C)CCOC(c1ccccc1)c2ccccc2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K16 compound treatment 0.1646 -0.00117 -0.05 0.1747 0.00939 0.37 0.232 0.6155 1444 NINDS_000854 C1CN=C(N1)C2CCCc3ccccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K17 compound treatment 0.1819 0.0161 0.63 0.1772 0.0119 0.47 0.7831 0.9897 336 NINDS_000855 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K18 compound treatment 0.1583 -0.00747 -0.29 0.1958 0.0305 1.21 0.6513 0.5212 1445 NINDS_000856 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K19 compound treatment 0.1601 -0.00567 -0.22 0.1566 -0.00871 -0.35 -0.403 -0.977 1446 NINDS_000857 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K20 compound treatment 0.1633 -0.00247 -0.1 0.1795 0.0142 0.57 0.3311 0.5772 1447 NINDS_000858 NC(=O)c1ccccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K21 compound treatment 0.1644 -0.00137 -0.05 0.1527 -0.0126 -0.5 -0.3934 -0.7784 3172849 NINDS_000859 CN1CCC[C@H]1c2cccnc2.OC(C(O)C(=O)O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K22 compound treatment 0.1745 0.00873 0.34 0.1712 0.00589 0.23 0.4084 0.9828 1448 NINDS_000860 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K23 mock treatment 0.1679 0.00213 0.08 0.1631 -0.00221 -0.09 -0.0032 -0.026 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 K24 mock treatment 0.1835 0.0177 0.7 0.1775 0.0122 0.49 0.836 0.9844 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L01 mock treatment 0.1755 0.00973 0.38 0.1609 -0.00441 -0.18 0.146 0.347 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L02 mock treatment 0.166 2.3E-4 0.01 0.1723 0.00699 0.28 0.2032 0.7296 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L03 compound treatment 0.1904 0.0246 0.97 0.1818 0.0165 0.66 1.1489 0.9822 1449 NINDS_000861 CN1[C@@H](CCC1=O)c2cccnc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L04 compound treatment 0.164 -0.00177 -0.07 0.1711 0.00579 0.23 0.1139 0.4727 1450 NINDS_000862 NCCc1c[nH]c2ccccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L05 compound treatment 0.1611 -0.00467 -0.18 0.1865 0.0212 0.84 0.4671 0.5407 1451 NINDS_000863 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L06 compound treatment 0.1692 0.00343 0.13 0.1892 0.0239 0.95 0.7683 0.7993 1452 NINDS_000864 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L07 compound treatment 0.1647 -0.00107 -0.04 0.1654 8.73E-5 0.0 -0.0273 -0.6464 3172851 NINDS_000865 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L08 compound treatment 0.1533 -0.0125 -0.49 0.1689 0.00359 0.14 -0.2454 -0.4808 1453 NINDS_000866 CN1CCCN=C1/C=C/c2sccc2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L09 compound treatment 0.1593 -0.00647 -0.25 0.1768 0.0115 0.46 0.1438 0.2747 1454 NINDS_000867 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L10 compound treatment 0.1594 -0.00637 -0.25 0.1651 -2.13E-4 -0.01 -0.183 -0.7306 1455 NINDS_000868 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L11 compound treatment 0.165 -7.7E-4 -0.03 0.1627 -0.00261 -0.1 -0.095 -0.8764 1456 NINDS_000869 CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CC[C@@H]3C)\CCC[C@]12C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L12 compound treatment 0.1544 -0.0114 -0.45 0.1833 0.018 0.72 0.1908 0.2259 1457 NINDS_000870 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L13 compound treatment 0.1495 -0.0163 -0.64 0.1861 0.0208 0.83 0.1335 0.1276 3172968 NINDS_000871 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L14 compound treatment 0.1521 -0.0137 -0.54 0.1602 -0.00511 -0.2 -0.5239 -0.9119 3045683 NINDS_000872 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.OC(C(O)C(=O)O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L15 compound treatment 0.1769 0.0111 0.44 0.1725 0.00719 0.29 0.5117 0.9789 1458 NINDS_000873 NC(Cc1ccc(Cl)cc1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L16 compound treatment 0.1555 -0.0103 -0.4 0.1766 0.0113 0.45 0.0326 0.054 1459 NINDS_000874 OC1CCN(CCCN2c3ccccc3Sc4ccc(C#N)cc24)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L17 compound treatment 0.1499 -0.0159 -0.62 0.1696 0.00429 0.17 -0.3202 -0.4952 3172969 NINDS_000875 CC(CNC(=O)CCC/1(C)C(CC(=O)N)C2N([Co]C[C@H]3OC([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)\C1=C(\C)/C/6=N/C(=C\C\7=N/C(=C(/C)\C8=NC2(C)C(C)(CC(=O)N)C8CCC(=O)N)/C(C)(CC(=O)N)C7CCC(=O)N)/C(C)(C)C6CCC(=O)C)OP(=O)(O)O[C@H]9[C@@H](O)C(O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L18 compound treatment 0.1427 -0.0231 -0.91 0.1595 -0.00581 -0.23 -0.8048 -0.8601 1461 NINDS_000876 CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L19 compound treatment 0.1725 0.00673 0.26 0.1625 -0.00281 -0.11 0.1078 0.3752 1462 NINDS_000877 CC1C(CCC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L20 compound treatment 0.1744 0.00863 0.34 0.168 0.00269 0.11 0.3155 0.8872 1463 NINDS_000878 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L21 compound treatment 0.1676 0.00183 0.07 0.1634 -0.00191 -0.08 -0.003 -0.0291 1464 NINDS_000879 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)CCC4(C)[C@@]3(F)[C@@H](O)CC21C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L22 compound treatment 0.1533 -0.0125 -0.49 0.1702 0.00489 0.19 -0.2088 -0.396 1465 NINDS_000880 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L23 mock treatment 0.1611 -0.00467 -0.18 0.1786 0.0133 0.53 0.2446 0.4365 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 L24 mock treatment 0.166 2.3E-4 0.01 0.1727 0.00739 0.29 0.2145 0.7284 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M01 mock treatment 0.1713 0.00553 0.22 0.1635 -0.00181 -0.07 0.1026 0.448 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M02 mock treatment 0.167 0.00123 0.05 0.1554 -0.00991 -0.39 -0.2451 -0.616 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M03 compound treatment 0.1631 -0.00267 -0.1 0.1492 -0.0161 -0.64 -0.5281 -0.8119 1466 NINDS_000881 NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M04 compound treatment 0.1617 -0.00407 -0.16 0.1639 -0.00141 -0.06 -0.1529 -0.9017 1467 NINDS_000882 CCCCOc1ccc(OCCCN2CCOCC2)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M05 compound treatment 0.1688 0.00303 0.12 0.156 -0.00931 -0.37 -0.1782 -0.4573 1468 NINDS_000883 CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M06 compound treatment 0.1546 -0.0112 -0.44 0.1656 2.87E-4 0.01 -0.3023 -0.6884 1469 NINDS_000884 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M07 compound treatment 0.1664 6.3E-4 0.02 0.138 -0.0273 -1.09 -0.752 -0.6908 1470 NINDS_000885 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M08 compound treatment 0.1606 -0.00517 -0.2 0.1706 0.00529 0.21 0.0053 0.0181 1471 NINDS_000886 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M09 compound treatment 0.1596 -0.00617 -0.24 0.1508 -0.0145 -0.58 -0.5803 -0.9255 1000138 NINDS_000887 CC(C)Cc1ccc(cc1)C(C)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M10 compound treatment 0.159 -0.00677 -0.27 0.161 -0.00431 -0.17 -0.3096 -0.9776 1473 NINDS_000888 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M11 compound treatment 0.1699 0.00413 0.16 0.1532 -0.0121 -0.48 -0.2265 -0.4449 3172973 NINDS_000889 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M12 compound treatment 0.1484 -0.0174 -0.68 0.1638 -0.00151 -0.06 -0.5253 -0.7666 1475 NINDS_000890 Cl[Pt]Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M13 compound treatment 0.1506 -0.0152 -0.6 0.1636 -0.00171 -0.07 -0.4698 -0.7829 1476 NINDS_000891 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M14 compound treatment 0.1596 -0.00617 -0.24 0.1609 -0.00441 -0.18 -0.2958 -0.9875 1477 NINDS_000892 O=C1O[Pt]OC(=O)C21CCC2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M15 compound treatment 0.1554 -0.0104 -0.41 0.1471 -0.0182 -0.73 -0.8013 -0.9628 1478 NINDS_000893 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M16 compound treatment 0.1503 -0.0155 -0.61 0.1728 0.00749 0.3 -0.2189 -0.3233 1479 NINDS_000894 CC(C)NCC(O)c1ccc(O)c(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M17 compound treatment 0.1629 -0.00287 -0.11 0.159 -0.00631 -0.25 -0.2576 -0.9345 1480 NINDS_000895 Clc1ccc2oc(=O)[nH]c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M18 compound treatment 0.1638 -0.00197 -0.08 0.1666 0.00129 0.05 -0.0185 -0.199 1481 NINDS_000896 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M19 compound treatment 0.1629 -0.00287 -0.11 0.1617 -0.00361 -0.14 -0.1815 -0.9927 1482 NINDS_000897 CN1CCc2cc3OCOc3cc2C1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M20 compound treatment 0.1633 -0.00247 -0.1 0.1649 -4.13E-4 -0.02 -0.0803 -0.8153 3000787 NINDS_000898 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M21 compound treatment 0.1612 -0.00457 -0.18 0.1792 0.0139 0.55 0.2643 0.4543 1484 NINDS_000899 CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M22 compound treatment 0.157 -0.00877 -0.34 0.1745 0.00919 0.37 0.0151 0.0301 1485 NINDS_000900 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M23 mock treatment 0.1669 0.00113 0.04 0.1683 0.00299 0.12 0.1156 0.9096 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 M24 mock treatment 0.1745 0.00873 0.34 0.1617 -0.00361 -0.14 0.1408 0.3784 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N01 mock treatment 0.1683 0.00253 0.1 0.1912 0.0259 1.03 0.7996 0.7717 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N02 mock treatment 0.1773 0.0115 0.45 0.1708 0.00549 0.22 0.475 0.9441 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N03 compound treatment 0.1651 -6.7E-4 -0.03 0.1644 -9.13E-4 -0.04 -0.0443 -0.9875 1486 NINDS_000901 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N04 compound treatment 0.1672 0.00143 0.06 0.1533 -0.012 -0.48 -0.2987 -0.6198 1487 NINDS_000902 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N05 compound treatment 0.1839 0.0181 0.71 0.1702 0.00489 0.19 0.6415 0.8685 104 NINDS_000903 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N06 compound treatment 0.1586 -0.00717 -0.28 0.1634 -0.00191 -0.08 -0.2531 -0.8672 1488 NINDS_000904 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N07 compound treatment 0.1674 0.00163 0.06 0.167 0.00169 0.07 0.0928 0.9997 3172974 NINDS_000905 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N08 compound treatment 0.141 -0.0248 -0.97 0.161 -0.00431 -0.17 -0.8098 -0.8193 1489 NINDS_000906 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N09 compound treatment 0.1551 -0.0107 -0.42 0.1643 -0.00101 -0.04 -0.325 -0.7716 1490 NINDS_000907 NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N10 compound treatment 0.1522 -0.0136 -0.53 0.1674 0.00209 0.08 -0.3183 -0.5897 3045773 NINDS_000908 CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)C(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N11 compound treatment 0.1488 -0.017 -0.67 0.1733 0.00799 0.32 -0.2465 -0.3336 1000139 NINDS_000909 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N12 compound treatment 0.1454 -0.0204 -0.8 0.1813 0.016 0.64 -0.1156 -0.113 1493 NINDS_000910 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N13 compound treatment 0.1564 -0.00937 -0.37 0.1751 0.00979 0.39 0.0154 0.0287 1494 NINDS_000911 C1CN(CCN1)c2ccc3ccccc3n2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N14 compound treatment 0.1592 -0.00657 -0.26 0.1484 -0.0169 -0.67 -0.6591 -0.9133 1495 NINDS_000912 OC(=O)CCCCC1CCSS1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N15 compound treatment 0.1648 -9.7E-4 -0.04 0.1627 -0.00261 -0.1 -0.1006 -0.9072 1496 NINDS_000913 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N16 compound treatment 0.1537 -0.0121 -0.47 0.1799 0.0146 0.58 0.0756 0.1007 1497 NINDS_000914 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N17 compound treatment 0.1448 -0.021 -0.82 0.1645 -8.13E-4 -0.03 -0.6056 -0.7343 1498 NINDS_000915 OC(=O)P(=O)(O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N18 compound treatment 0.1454 -0.0204 -0.8 0.1549 -0.0104 -0.41 -0.8594 -0.9532 1499 NINDS_000916 Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N19 compound treatment 0.1469 -0.0189 -0.74 0.1728 0.00749 0.3 -0.3134 -0.3921 1500 NINDS_000917 C[C@@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N20 compound treatment 0.1495 -0.0163 -0.64 0.176 0.0107 0.43 -0.151 -0.1966 1501 NINDS_000918 NCCc1ccc(O)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N21 compound treatment 0.1562 -0.00957 -0.38 0.1741 0.00879 0.35 -0.0184 -0.0357 1502 NINDS_000919 OC(=O)c1c2ccccc2cc3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N22 compound treatment 0.1561 -0.00967 -0.38 0.1558 -0.00951 -0.38 -0.5367 -1.0 1503 NINDS_000920 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N23 mock treatment 0.1513 -0.0145 -0.57 0.1594 -0.00591 -0.24 -0.5687 -0.9239 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 N24 mock treatment 0.1541 -0.0117 -0.46 0.1616 -0.00371 -0.15 -0.4289 -0.89 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O01 mock treatment 0.1703 0.00453 0.18 0.1821 0.0168 0.67 0.5988 0.8652 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O02 mock treatment 0.1419 -0.0239 -0.94 0.1755 0.0102 0.41 -0.3763 -0.3681 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O03 compound treatment 0.1398 -0.026 -1.02 0.1559 -0.00941 -0.38 -0.9868 -0.9076 1504 NINDS_000921 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O04 compound treatment 0.1427 -0.0231 -0.91 0.1568 -0.00851 -0.34 -0.8809 -0.91 1505 NINDS_000922 CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O05 compound treatment 0.1546 -0.0112 -0.44 0.1598 -0.00551 -0.22 -0.4657 -0.9488 1506 NINDS_000923 OCc1cc(=O)c(O)co1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O06 compound treatment 0.1376 -0.0282 -1.11 0.1457 -0.0196 -0.78 -1.3353 -0.9855 1507 NINDS_000924 CC(N)CCCC(C)(C)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O07 compound treatment 0.1448 -0.021 -0.82 0.1852 0.0199 0.79 -0.0224 -0.0196 1508 NINDS_000925 CSCCC(NC=O)C(=O)NC(C)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O08 compound treatment 0.1351 -0.0307 -1.21 0.1497 -0.0156 -0.62 -1.2921 -0.9527 142 NINDS_000926 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O09 compound treatment 0.1472 -0.0186 -0.73 0.1959 0.0306 1.22 0.3457 0.2434 1509 NINDS_000927 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O10 compound treatment 0.1482 -0.0176 -0.69 0.1511 -0.0142 -0.57 -0.8886 -0.9952 1510 NINDS_000928 CN(C)CCN(Cc1cccs1)c2ccccn2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O11 compound treatment 0.1405 -0.0253 -0.99 0.1658 4.87E-4 0.02 -0.6885 -0.6931 1511 NINDS_000929 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O12 compound treatment 0.1474 -0.0184 -0.72 0.1525 -0.0128 -0.51 -0.8714 -0.9856 1512 NINDS_000930 CC(C)NCC(O)c1ccc2ccccc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O13 compound treatment 0.1321 -0.0337 -1.32 0.1438 -0.0215 -0.86 -1.5417 -0.9779 2431 NINDS_000931 CCN(CC)CCNC(=O)c1ccc(N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O14 compound treatment 0.1312 -0.0346 -1.36 0.1373 -0.028 -1.12 -1.7498 -0.9952 1513 NINDS_000932 CCOC(=O)c1ccc(N)cc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O15 compound treatment 0.1481 -0.0177 -0.69 0.1631 -0.00221 -0.09 -0.5533 -0.7905 1514 NINDS_000933 CC1OC1P(=O)(O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O16 compound treatment 0.1653 -4.7E-4 -0.02 0.1948 0.0295 1.17 0.8177 0.6959 3173095 NINDS_000934 CC(Oc1ccccc1)C(=O)NC2[C@H]3SC(C)(C)C(N3C2=O)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O17 compound treatment 0.1645 -0.00127 -0.05 0.1876 0.0223 0.89 0.5926 0.6663 1515 NINDS_000935 CC[C@@H]1[C@@H](Cc2cccn2C)COC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O18 compound treatment 0.1494 -0.0164 -0.64 0.1775 0.0122 0.49 -0.1115 -0.1384 1516 NINDS_000936 Nc1c2CCCCc2nc3ccccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O19 compound treatment 0.1527 -0.0131 -0.51 0.1499 -0.0154 -0.61 -0.7974 -0.9961 1517 NINDS_000937 CCC1(NC(=O)N(C)C1=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O20 compound treatment 0.1257 -0.0401 -1.57 0.1409 -0.0244 -0.97 -1.8012 -0.9732 1518 NINDS_000938 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O21 compound treatment 0.1572 -0.00857 -0.34 0.1694 0.00409 0.16 -0.123 -0.3288 1519 NINDS_000939 CC1(C)OC(=O)NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O22 compound treatment 0.1944 0.0286 1.13 0.1712 0.00589 0.23 0.9614 0.8365 1520 NINDS_000940 CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O23 mock treatment 0.1543 -0.0115 -0.45 0.1492 -0.0161 -0.64 -0.7727 -0.985 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 O24 mock treatment 0.1703 0.00453 0.18 0.1787 0.0134 0.53 0.503 0.8946 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P01 mock treatment 0.1531 -0.0127 -0.5 0.1575 -0.00781 -0.31 -0.5722 -0.9744 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P02 mock treatment 0.1691 0.00333 0.13 0.1741 0.00879 0.35 0.3401 0.9099 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P03 compound treatment 0.1348 -0.031 -1.22 0.1607 -0.00461 -0.18 -0.9905 -0.8048 1000140 NINDS_000941 CC[C@@H]1OC(OC(C(NC(=O)c2nc(nc(N)c2C)C(CC(=O)N)NCC(N)C(=O)N)C(=O)NC(C)C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCCNC(=N)N)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]6O)[C@@H](C)[C@@H]1C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P04 compound treatment 0.1665 7.3E-4 0.03 0.1601 -0.00521 -0.21 -0.1266 -0.6038 1522 NINDS_000942 CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P05 compound treatment 0.1394 -0.0264 -1.04 0.1738 0.00849 0.34 -0.4936 -0.4529 1523 NINDS_000943 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P06 compound treatment 0.1571 -0.00867 -0.34 0.1523 -0.013 -0.52 -0.6075 -0.9793 1524 NINDS_000944 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P07 compound treatment 0.141 -0.0248 -0.97 0.1833 0.018 0.72 -0.1815 -0.1502 1525 NINDS_000945 CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)[C@]23OC(C)(C)O[C@@H]3CC4C5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]42C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P08 compound treatment 0.1646 -0.00117 -0.05 0.1402 -0.0251 -1.0 -0.74 -0.7388 1526 NINDS_000946 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P09 compound treatment 0.1485 -0.0173 -0.68 0.1549 -0.0104 -0.41 -0.7732 -0.9721 1527 NINDS_000947 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P10 compound treatment 0.16 -0.00577 -0.23 0.1564 -0.00891 -0.36 -0.4114 -0.9765 1528 NINDS_000948 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P11 compound treatment 0.1431 -0.0227 -0.89 0.2048 0.0395 1.57 0.4825 0.2669 1529 NINDS_000949 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P12 compound treatment 0.1829 0.0171 0.67 0.168 0.00269 0.11 0.5517 0.8094 1530 NINDS_000950 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P13 compound treatment 0.1374 -0.0284 -1.11 0.1426 -0.0227 -0.9 -1.4282 -0.9946 1531 NINDS_000951 O=c1n([se]c2ccccc12)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P14 compound treatment 0.1219 -0.0439 -1.72 0.1334 -0.0319 -1.27 -2.1181 -0.9888 1532 NINDS_000952 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P15 compound treatment 0.1395 -0.0263 -1.03 0.1721 0.00679 0.27 -0.5388 -0.5048 1533 NINDS_000953 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P16 compound treatment 0.1649 -8.7E-4 -0.03 0.1892 0.0239 0.95 0.6488 0.6813 1534 NINDS_000954 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P17 compound treatment 0.1431 -0.0227 -0.89 0.165 -3.13E-4 -0.01 -0.6387 -0.7169 1535 NINDS_000955 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P18 compound treatment 0.1334 -0.0324 -1.27 0.1759 0.0106 0.42 -0.6012 -0.4486 1000141 NINDS_000956 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P19 compound treatment 0.1475 -0.0183 -0.72 0.1336 -0.0317 -1.26 -1.4011 -0.9641 1537 NINDS_000957 NC(Cc1ccc(F)cc1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P20 compound treatment 0.1604 -0.00537 -0.21 0.1398 -0.0255 -1.02 -0.868 -0.8361 1538 NINDS_000958 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P21 compound treatment 0.137 -0.0288 -1.13 0.1725 0.00719 0.29 -0.5969 -0.5118 1539 NINDS_000959 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P22 compound treatment 0.1774 0.0116 0.46 0.1605 -0.00481 -0.19 0.1876 0.3785 1000142 NINDS_000960 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P23 mock treatment 0.1347 -0.0311 -1.22 0.1631 -0.00221 -0.09 -0.9257 -0.7562 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.502 P24 mock treatment 0.1761 0.0103 0.41 0.1987 0.0334 1.33 1.2277 0.8827 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A01 mock treatment 0.1444 0.00104 0.04 0.1693 0.0112 0.44 0.3432 0.7689 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A02 mock treatment 0.1615 0.0181 0.71 0.1642 0.00606 0.24 0.6747 0.8965 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A03 compound treatment 0.1483 0.00494 0.19 0.1575 -6.44E-4 -0.03 0.1191 0.6084 1541 NINDS_000961 CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)OC(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A04 mock treatment 0.1389 -0.00446 -0.18 0.1536 -0.00454 -0.18 -0.2519 -0.9999 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A05 compound treatment 0.1214 -0.022 -0.86 0.1125 -0.0456 -1.82 -1.8961 -0.942 1542 NINDS_000962 CNC(C)Cc1ccc2OCOc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A06 mock treatment 0.1176 -0.0258 -1.01 0.1303 -0.0278 -1.11 -1.5002 -0.999 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A07 compound treatment 0.1582 0.0148 0.58 0.174 0.0159 0.63 0.8591 0.9992 1543 NINDS_000963 CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A08 mock treatment 0.1715 0.0281 1.11 0.1784 0.0203 0.81 1.3526 0.988 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A09 compound treatment 0.1548 0.0114 0.45 0.1728 0.0147 0.58 0.7308 0.9916 1544 NINDS_000964 CC(N)Cc1ccc2OCOc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A10 mock treatment 0.1601 0.0167 0.66 0.156 -0.00214 -0.09 0.4048 0.6102 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A11 compound treatment 0.1561 0.0127 0.5 0.1545 -0.00364 -0.15 0.2513 0.4822 1545 NINDS_000965 OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A12 mock treatment 0.1673 0.0239 0.94 0.185 0.0269 1.07 1.4218 0.9979 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A13 compound treatment 0.1614 0.018 0.71 0.1676 0.00946 0.38 0.7677 0.9563 1546 NINDS_000966 CNC(C)C(=O)c1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A14 mock treatment 0.1334 -0.00996 -0.39 0.1723 0.0142 0.56 0.1221 0.1778 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A15 compound treatment 0.1523 0.00894 0.35 0.1839 0.0258 1.03 0.974 0.898 1547 NINDS_000967 CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A16 mock treatment 0.1657 0.0223 0.88 0.1829 0.0248 0.99 1.3182 0.9983 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A17 compound treatment 0.1358 -0.00756 -0.3 0.1629 0.00476 0.19 -0.0761 -0.2159 1548 NINDS_000968 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A18 mock treatment 0.1575 0.0141 0.56 0.1849 0.0268 1.07 1.1467 0.9539 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A19 compound treatment 0.1465 0.00314 0.12 0.1648 0.00666 0.27 0.2748 0.9394 3173101 NINDS_000969 CO[C@@]1(CC[C@]23C[C@@H]1C(C)(O)C(C)(C)C)[C@@H]4Oc5c6c(C[C@H]3N(CC7CC7)CC[C@@]462)ccc5O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A20 mock treatment 0.1516 0.00824 0.32 0.1854 0.0273 1.09 0.9969 0.8797 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A21 compound treatment 0.1466 0.00324 0.13 0.1636 0.00546 0.22 0.2437 0.9675 1550 NINDS_000970 CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A22 mock treatment 0.1501 0.00674 0.26 0.1956 0.0375 1.49 1.2425 0.8198 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A23 mock treatment 0.1524 0.00904 0.36 0.1585 3.56E-4 0.01 0.2612 0.7348 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 A24 mock treatment 0.1576 0.0142 0.56 0.1632 0.00506 0.2 0.5381 0.9048 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B01 mock treatment 0.1497 0.00634 0.25 0.1787 0.0206 0.82 0.7553 0.8823 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B02 mock treatment 0.1629 0.0195 0.77 0.1517 -0.00644 -0.26 0.3614 0.4464 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B03 mock treatment 0.1609 0.0175 0.69 0.1569 -0.00124 -0.05 0.4523 0.6546 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B04 mock treatment 0.1518 0.00844 0.33 0.1667 0.00856 0.34 0.4756 0.9999 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B05 mock treatment 0.1225 -0.0209 -0.82 0.141 -0.0171 -0.68 -1.0626 -0.9959 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B06 mock treatment 0.109 -0.0344 -1.35 0.1217 -0.0364 -1.45 -1.9815 -0.9993 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B07 mock treatment 0.1542 0.0108 0.43 0.1748 0.0167 0.66 0.7705 0.977 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B08 mock treatment 0.1663 0.0229 0.9 0.1617 0.00356 0.14 0.7376 0.8083 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B09 mock treatment 0.1651 0.0217 0.85 0.1518 -0.00634 -0.25 0.4254 0.4774 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B10 mock treatment 0.1499 0.00654 0.26 0.1657 0.00756 0.3 0.3946 0.9969 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B11 mock treatment 0.1455 0.00214 0.08 0.1571 -0.00104 -0.04 0.0301 0.3204 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B12 mock treatment 0.1479 0.00454 0.18 0.1567 -0.00144 -0.06 0.0855 0.456 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B13 mock treatment 0.1553 0.0119 0.47 0.1663 0.00816 0.32 0.5616 0.9839 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B14 mock treatment 0.1395 -0.00386 -0.15 0.1515 -0.00664 -0.26 -0.2944 -0.9651 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B15 mock treatment 0.136 -0.00736 -0.29 0.1785 0.0204 0.81 0.369 0.4285 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B16 mock treatment 0.1428 -5.6E-4 -0.02 0.1643 0.00616 0.25 0.1579 0.6411 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B17 mock treatment 0.1518 0.00844 0.33 0.161 0.00286 0.11 0.315 0.8983 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B18 mock treatment 0.1523 0.00894 0.35 0.1525 -0.00564 -0.22 0.0894 0.2143 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B19 mock treatment 0.1407 -0.00266 -0.1 0.1839 0.0258 1.03 0.6517 0.6318 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B20 mock treatment 0.1409 -0.00246 -0.1 0.1653 0.00716 0.29 0.1333 0.4426 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B21 mock treatment 0.1471 0.00374 0.15 0.1786 0.0205 0.82 0.6802 0.8214 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B22 mock treatment 0.1421 -0.00126 -0.05 0.1684 0.0103 0.41 0.2539 0.6169 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B23 mock treatment 0.1401 -0.00326 -0.13 0.1738 0.0157 0.62 0.3505 0.5504 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 B24 mock treatment 0.1385 -0.00486 -0.19 0.1497 -0.00844 -0.34 -0.3729 -0.964 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C01 mock treatment 0.1508 0.00744 0.29 0.1783 0.0202 0.8 0.7746 0.9063 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C02 mock treatment 0.1484 0.00504 0.2 0.1797 0.0216 0.86 0.7473 0.8479 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C03 compound treatment 0.1552 0.0118 0.47 0.166 0.00786 0.31 0.5503 0.9814 1551 NINDS_000971 CCCCCc1cc(O)c(C2CC(=CCC2C(=C)C)C)c(O)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C04 mock treatment 0.1571 0.0137 0.54 0.1634 0.00526 0.21 0.5299 0.915 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C05 compound treatment 0.1479 0.00454 0.18 0.1683 0.0102 0.4 0.4123 0.9323 1552 NINDS_000972 CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc32)c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C06 mock treatment 0.1477 0.00434 0.17 0.1718 0.0137 0.54 0.5053 0.8862 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C07 compound treatment 0.1537 0.0103 0.41 0.1595 0.00136 0.05 0.3255 0.7942 1553 NINDS_000973 [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C08 mock treatment 0.1573 0.0139 0.55 0.1841 0.026 1.03 1.1186 0.9558 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C09 compound treatment 0.1581 0.0147 0.58 0.1682 0.0101 0.4 0.6929 0.9838 1554 NINDS_000974 CCOC(=O)C1C2CCC(CC1OC(=O)c3ccccc3)N2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C10 mock treatment 0.1589 0.0155 0.61 0.1648 0.00666 0.27 0.6193 0.9303 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C11 compound treatment 0.1577 0.0143 0.56 0.166 0.00786 0.31 0.6198 0.9615 1555 NINDS_000975 COC(=O)C1C2CCC(CC1OC(=O)c3ccccc3)N2C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C12 mock treatment 0.151 0.00764 0.3 0.1897 0.0316 1.26 1.1013 0.852 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C13 compound treatment 0.1599 0.0165 0.65 0.1738 0.0157 0.62 0.9007 0.9998 1556 NINDS_000976 COc1ccc2C[C@@H]3C4C=C[C@H](O)[C@@H]5Oc1c2[C@@]54CCN3C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C14 mock treatment 0.1501 0.00674 0.26 0.1541 -0.00404 -0.16 0.0734 0.2366 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C15 compound treatment 0.153 0.00964 0.38 0.1659 0.00776 0.31 0.4864 0.9949 1557 NINDS_000977 CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C16 mock treatment 0.1465 0.00314 0.12 0.174 0.0159 0.63 0.534 0.8295 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C17 compound treatment 0.1679 0.0245 0.96 0.1765 0.0184 0.73 1.199 0.9907 1558 NINDS_000978 CCCCCc1cc(O)c2C3CC(=CCC3C(C)(C)Oc2c1)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C18 mock treatment 0.1562 0.0128 0.5 0.1792 0.0211 0.84 0.95 0.9704 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C19 compound treatment 0.1392 -0.00416 -0.16 0.1637 0.00556 0.22 0.0409 0.1488 1559 NINDS_000979 Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C20 mock treatment 0.1503 0.00694 0.27 0.1694 0.0113 0.45 0.51 0.9716 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C21 compound treatment 0.1449 0.00154 0.06 0.1569 -0.00124 -0.05 0.0077 0.099 1560 NINDS_000980 CCNC(C)Cc1cccc(c1)C(F)(F)F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C22 mock treatment 0.1498 0.00644 0.25 0.1744 0.0163 0.65 0.6369 0.916 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C23 mock treatment 0.1415 -0.00186 -0.07 0.1674 0.00926 0.37 0.2091 0.5561 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 C24 mock treatment 0.1465 0.00314 0.12 0.1661 0.00796 0.32 0.3114 0.9154 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D01 mock treatment 0.153 0.00964 0.38 0.194 0.0359 1.43 1.278 0.8647 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D02 mock treatment 0.152 0.00864 0.34 0.1764 0.0183 0.73 0.7544 0.9398 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D03 mock treatment 0.1517 0.00834 0.33 0.1957 0.0376 1.5 1.2898 0.842 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D04 mock treatment 0.1432 -1.6E-4 -0.01 0.176 0.0179 0.71 0.4986 0.7008 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D05 mock treatment 0.1573 0.0139 0.55 0.1655 0.00736 0.29 0.5946 0.9571 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D06 mock treatment 0.1462 0.00284 0.11 0.1481 -0.01 -0.4 -0.2041 -0.4912 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D07 mock treatment 0.1526 0.00924 0.36 0.1571 -0.00104 -0.04 0.2273 0.6221 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D08 mock treatment 0.1394 -0.00396 -0.16 0.1523 -0.00584 -0.23 -0.2747 -0.9808 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D09 mock treatment 0.145 0.00164 0.06 0.1703 0.0122 0.48 0.388 0.7942 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D10 mock treatment 0.139 -0.00436 -0.17 0.1452 -0.0129 -0.52 -0.4858 -0.894 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D11 mock treatment 0.1576 0.0142 0.56 0.1672 0.00906 0.36 0.6508 0.9775 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D12 mock treatment 0.122 -0.0214 -0.84 0.1434 -0.0147 -0.59 -1.0089 -0.9848 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D13 mock treatment 0.1553 0.0119 0.47 0.1769 0.0188 0.75 0.8602 0.9748 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D14 mock treatment 0.1276 -0.0158 -0.62 0.1615 0.00336 0.13 -0.3434 -0.5419 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D15 mock treatment 0.1363 -0.00706 -0.28 0.1501 -0.00804 -0.32 -0.4228 -0.9974 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D16 mock treatment 0.1423 -0.00106 -0.04 0.1512 -0.00694 -0.28 -0.2251 -0.8045 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D17 mock treatment 0.1534 0.01 0.39 0.1832 0.0251 1.0 0.9849 0.9175 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D18 mock treatment 0.1463 0.00294 0.12 0.1866 0.0285 1.13 0.8834 0.7751 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D19 mock treatment 0.1414 -0.00196 -0.08 0.177 0.0189 0.75 0.4768 0.6313 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D20 mock treatment 0.1468 0.00344 0.14 0.1381 -0.02 -0.8 -0.4691 -0.5792 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D21 mock treatment 0.1507 0.00734 0.29 0.1716 0.0135 0.54 0.5831 0.9577 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D22 mock treatment 0.1518 0.00844 0.33 0.1709 0.0128 0.51 0.5939 0.9786 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D23 mock treatment 0.1505 0.00714 0.28 0.1731 0.015 0.6 0.6198 0.941 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 D24 mock treatment 0.1441 7.4E-4 0.03 0.1756 0.0175 0.7 0.5124 0.736 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E01 mock treatment 0.1509 0.00754 0.3 0.1706 0.0125 0.5 0.5604 0.9696 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E02 mock treatment 0.153 0.00964 0.38 0.1655 0.00736 0.29 0.4751 0.992 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E03 compound treatment 0.1438 4.4E-4 0.02 0.1594 0.00126 0.05 0.0476 0.8992 1561 NINDS_000981 CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-] 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E04 mock treatment 0.1524 0.00904 0.36 0.1655 0.00736 0.29 0.4584 0.9954 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E05 compound treatment 0.1534 0.01 0.39 0.1758 0.0177 0.7 0.7764 0.9626 1562 NINDS_000982 CN1CC[C@]23[C@H]4Oc5c3c(C[C@@H]1C2CCC4=O)ccc5O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E06 mock treatment 0.1551 0.0117 0.46 0.1671 0.00896 0.36 0.5785 0.9919 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E07 compound treatment 0.1547 0.0113 0.45 0.1464 -0.0117 -0.47 -0.0158 -0.0244 1563 NINDS_000983 CCOC(=O)C1(CCN(C)CC1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E08 mock treatment 0.1639 0.0205 0.81 0.1752 0.0171 0.68 1.0513 0.9963 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E09 compound treatment 0.1429 -4.6E-4 -0.02 0.1719 0.0138 0.55 0.3748 0.6834 1564 NINDS_000984 COc1cc(CCN)cc(OC)c1OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E10 mock treatment 0.1535 0.0101 0.4 0.1922 0.0341 1.36 1.2412 0.8777 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E11 compound treatment 0.1449 0.00154 0.06 0.1647 0.00656 0.26 0.2275 0.8484 1565 NINDS_000985 CN1CC[C@]23[C@H]4Oc5c3c(C[C@@H]1C2C=C[C@H]4O)ccc5O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E12 mock treatment 0.1479 0.00454 0.18 0.1645 0.00636 0.25 0.3052 0.9853 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E13 compound treatment 0.1579 0.0145 0.57 0.1599 0.00176 0.07 0.4535 0.7878 1566 NINDS_000986 OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E14 mock treatment 0.1457 0.00234 0.09 0.1483 -0.00984 -0.39 -0.2123 -0.527 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E15 compound treatment 0.1512 0.00784 0.31 0.1571 -0.00104 -0.04 0.1884 0.6062 1567 NINDS_000987 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E16 mock treatment 0.1622 0.0188 0.74 0.1568 -0.00134 -0.05 0.4856 0.6543 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E17 compound treatment 0.1645 0.0211 0.83 0.1655 0.00736 0.29 0.7947 0.9021 1568 NINDS_000988 CNC(C)Cc1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E18 mock treatment 0.1602 0.0168 0.66 0.1809 0.0228 0.91 1.109 0.988 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E19 compound treatment 0.1512 0.00784 0.31 0.1437 -0.0144 -0.58 -0.1891 -0.2897 1569 NINDS_000989 CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E20 mock treatment 0.1571 0.0137 0.54 0.1636 0.00546 0.22 0.5355 0.92 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E21 compound treatment 0.15 0.00664 0.26 0.1753 0.0172 0.68 0.6678 0.9128 1570 NINDS_000990 CCCC(C)C1(CC=C)C(=O)NC(=NC1=O)S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E22 mock treatment 0.1596 0.0162 0.64 0.1706 0.0125 0.5 0.8022 0.9923 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E23 mock treatment 0.1365 -0.00686 -0.27 0.1747 0.0166 0.66 0.2758 0.3871 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 E24 mock treatment 0.165 0.0216 0.85 0.1724 0.0143 0.57 1.0029 0.9808 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F01 mock treatment 0.1529 0.00954 0.37 0.1856 0.0275 1.09 1.0386 0.8982 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F02 mock treatment 0.1558 0.0124 0.49 0.1717 0.0136 0.54 0.7276 0.9988 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F03 mock treatment 0.1564 0.013 0.51 0.1717 0.0136 0.54 0.7443 0.9997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F04 mock treatment 0.1475 0.00414 0.16 0.1771 0.019 0.76 0.6491 0.8401 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F05 mock treatment 0.1527 0.00934 0.37 0.1651 0.00696 0.28 0.4555 0.9904 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F06 mock treatment 0.1423 -0.00106 -0.04 0.1758 0.0177 0.7 0.468 0.6641 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F07 mock treatment 0.1492 0.00584 0.23 0.1797 0.0216 0.86 0.7696 0.8657 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F08 mock treatment 0.1447 0.00134 0.05 0.1619 0.00376 0.15 0.1431 0.9017 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F09 mock treatment 0.1398 -0.00356 -0.14 0.1437 -0.0144 -0.58 -0.5059 -0.8541 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F10 mock treatment 0.1361 -0.00726 -0.29 0.1537 -0.00444 -0.18 -0.3269 -0.9737 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F11 mock treatment 0.1414 -0.00196 -0.08 0.1527 -0.00544 -0.22 -0.2078 -0.903 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F12 mock treatment 0.1396 -0.00376 -0.15 0.1592 0.00106 0.04 -0.0747 -0.4864 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F13 mock treatment 0.1477 0.00434 0.17 0.1716 0.0135 0.54 0.4997 0.8882 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F14 mock treatment 0.1452 0.00184 0.07 0.1447 -0.0134 -0.54 -0.3276 -0.6062 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F15 mock treatment 0.1417 -0.00166 -0.07 0.1712 0.0131 0.52 0.3217 0.6136 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F16 mock treatment 0.1492 0.00584 0.23 0.152 -0.00614 -0.24 -0.0108 -0.0322 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F17 mock treatment 0.1622 0.0188 0.74 0.1594 0.00126 0.05 0.5589 0.7532 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F18 mock treatment 0.1489 0.00554 0.22 0.1681 0.00996 0.4 0.4344 0.9601 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F19 mock treatment 0.1411 -0.00226 -0.09 0.1646 0.00646 0.26 0.1191 0.4376 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F20 mock treatment 0.1322 -0.0112 -0.44 0.1366 -0.0215 -0.86 -0.9171 -0.9514 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F21 mock treatment 0.1479 0.00454 0.18 0.1748 0.0167 0.66 0.5954 0.8664 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F22 mock treatment 0.1377 -0.00566 -0.22 0.1678 0.00966 0.38 0.1148 0.2583 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F23 mock treatment 0.1423 -0.00106 -0.04 0.1675 0.00936 0.37 0.2341 0.6242 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 F24 mock treatment 0.1467 0.00334 0.13 0.168 0.00986 0.39 0.3705 0.8948 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G01 mock treatment 0.158 0.0146 0.58 0.1754 0.0173 0.69 0.893 0.9961 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G02 mock treatment 0.1422 -0.00116 -0.05 0.1551 -0.00304 -0.12 -0.118 -0.9107 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G03 compound treatment 0.143 -3.6E-4 -0.01 0.156 -0.00214 -0.09 -0.0704 -0.8132 1571 NINDS_000991 CC(N)Cc1ccccc1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G04 mock treatment 0.1413 -0.00206 -0.08 0.147 -0.0111 -0.44 -0.3712 -0.8225 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G05 compound treatment 0.1458 0.00244 0.1 0.162 0.00386 0.15 0.1764 0.9742 1572 NINDS_000992 CCCC(C)C1(CC)C(=O)NC(=NC1=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G06 mock treatment 0.1355 -0.00786 -0.31 0.1514 -0.00674 -0.27 -0.4084 -0.9976 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G07 compound treatment 0.1552 0.0118 0.47 0.1522 -0.00594 -0.24 0.1615 0.3094 1573 NINDS_000993 CCCC(C)C1(CC)C(=O)NC(=NC1=O)S 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G08 mock treatment 0.1516 0.00824 0.32 0.1581 -4.38E-5 0.0 0.2277 0.7033 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G09 compound treatment 0.1398 -0.00356 -0.14 0.1399 -0.0182 -0.73 -0.6129 -0.828 1574 NINDS_000994 CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G10 mock treatment 0.1422 -0.00116 -0.05 0.1596 0.00146 0.06 0.0088 0.1191 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G11 compound treatment 0.1459 0.00254 0.1 0.1541 -0.00404 -0.16 -0.0434 -0.2287 1575 NINDS_000995 CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G12 mock treatment 0.1474 0.00404 0.16 0.147 -0.0111 -0.44 -0.2017 -0.4278 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G13 compound treatment 0.1395 -0.00386 -0.15 0.1524 -0.00574 -0.23 -0.2691 -0.9801 1576 NINDS_000996 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G14 mock treatment 0.1358 -0.00756 -0.3 0.1649 0.00676 0.27 -0.0197 -0.0492 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G15 compound treatment 0.1487 0.00534 0.21 0.1392 -0.0189 -0.75 -0.3853 -0.4919 1577 NINDS_000997 OCC(S)CS 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G16 mock treatment 0.1399 -0.00346 -0.14 0.139 -0.0191 -0.76 -0.6355 -0.8202 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G17 compound treatment 0.1548 0.0114 0.45 0.174 0.0159 0.63 0.7646 0.9861 1578 NINDS_000998 CC1=NCCc2c1[nH]c3cc(O)ccc23 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G18 mock treatment 0.1488 0.00544 0.21 0.1622 0.00406 0.16 0.2654 0.9905 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G19 compound treatment 0.1671 0.0237 0.93 0.1498 -0.00834 -0.33 0.4246 0.4287 1579 NINDS_000999 CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G20 mock treatment 0.1513 0.00794 0.31 0.1507 -0.00744 -0.3 0.0109 0.0253 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G21 compound treatment 0.1429 -4.6E-4 -0.02 0.156 -0.00214 -0.09 -0.0732 -0.8382 1000143 NINDS_001000 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G22 mock treatment 0.14 -0.00336 -0.13 0.1454 -0.0127 -0.51 -0.4524 -0.8623 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G23 mock treatment 0.1295 -0.0139 -0.54 0.1409 -0.0172 -0.69 -0.8709 -0.9934 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 G24 mock treatment 0.1449 0.00154 0.06 0.1399 -0.0182 -0.73 -0.4712 -0.646 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H01 mock treatment 0.166 0.0226 0.89 0.1707 0.0126 0.5 0.9828 0.9629 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H02 mock treatment 0.1609 0.0175 0.69 0.1695 0.0114 0.45 0.8073 0.9792 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H03 mock treatment 0.154 0.0106 0.42 0.1552 -0.00294 -0.12 0.2127 0.4898 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H04 mock treatment 0.1453 0.00194 0.08 0.1714 0.0133 0.53 0.4274 0.8009 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H05 mock treatment 0.1324 -0.011 -0.43 0.1549 -0.00324 -0.13 -0.3959 -0.8805 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H06 mock treatment 0.1369 -0.00646 -0.25 0.1531 -0.00504 -0.2 -0.3216 -0.9933 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H07 mock treatment 0.1427 -6.6E-4 -0.03 0.148 -0.0101 -0.4 -0.3041 -0.751 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H08 mock treatment 0.1324 -0.011 -0.43 0.1449 -0.0132 -0.53 -0.6777 -0.9949 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H09 mock treatment 0.1413 -0.00206 -0.08 0.1539 -0.00424 -0.17 -0.1768 -0.9431 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H10 mock treatment 0.149 0.00564 0.22 0.1464 -0.0117 -0.47 -0.1741 -0.3364 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H11 mock treatment 0.1429 -4.6E-4 -0.02 0.1605 0.00236 0.09 0.0536 0.5606 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H12 mock treatment 0.1326 -0.0108 -0.42 0.154 -0.00414 -0.17 -0.4157 -0.9159 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H13 mock treatment 0.1482 0.00484 0.19 0.162 0.00386 0.15 0.2431 0.9944 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H14 mock treatment 0.1404 -0.00296 -0.12 0.1359 -0.0222 -0.89 -0.7089 -0.7931 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H15 mock treatment 0.1304 -0.013 -0.51 0.1472 -0.0109 -0.44 -0.6684 -0.997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H16 mock treatment 0.1423 -0.00106 -0.04 0.1442 -0.0139 -0.56 -0.4223 -0.758 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H17 mock treatment 0.157 0.0136 0.54 0.1558 -0.00234 -0.09 0.313 0.5752 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H18 mock treatment 0.137 -0.00636 -0.25 0.1384 -0.0197 -0.79 -0.733 -0.888 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H19 mock treatment 0.1328 -0.0106 -0.41 0.158 -1.44E-4 -0.01 -0.2975 -0.7168 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H20 mock treatment 0.1351 -0.00826 -0.32 0.1575 -6.44E-4 -0.03 -0.2477 -0.7606 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H21 mock treatment 0.1281 -0.0153 -0.6 0.148 -0.0101 -0.4 -0.7098 -0.9816 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H22 mock treatment 0.1282 -0.0152 -0.6 0.1468 -0.0113 -0.45 -0.7408 -0.9907 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H23 mock treatment 0.1213 -0.0221 -0.87 0.1454 -0.0127 -0.51 -0.972 -0.9675 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 H24 mock treatment 0.1321 -0.0113 -0.44 0.1455 -0.0126 -0.5 -0.6691 -0.9979 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I01 mock treatment 0.1442 8.4E-4 0.03 0.1713 0.0132 0.52 0.394 0.7501 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I02 mock treatment 0.152 0.00864 0.34 0.1433 -0.0148 -0.59 -0.1781 -0.2612 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I03 compound treatment 0.1463 0.00294 0.12 0.1619 0.00376 0.15 0.1875 0.9918 3103678 NINDS_001001 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I04 mock treatment 0.1404 -0.00296 -0.12 0.165 0.00686 0.27 0.1109 0.3735 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I05 compound treatment 0.1441 7.4E-4 0.03 0.1629 0.00476 0.19 0.1546 0.8062 1581 NINDS_001002 CNC(=N)NCCCC(N)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I06 mock treatment 0.151 0.00764 0.3 0.1626 0.00446 0.18 0.3378 0.9686 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I07 compound treatment 0.1546 0.0112 0.44 0.1677 0.00956 0.38 0.5815 0.9973 1582 NINDS_001003 O=C1CCO1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I08 mock treatment 0.1455 0.00214 0.08 0.1725 0.0144 0.57 0.4639 0.8024 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I09 compound treatment 0.1355 -0.00786 -0.31 0.1501 -0.00804 -0.32 -0.445 -0.9998 1583 NINDS_001004 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I10 mock treatment 0.1441 7.4E-4 0.03 0.1502 -0.00794 -0.32 -0.2032 -0.6395 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I11 compound treatment 0.1215 -0.0219 -0.86 0.1443 -0.0138 -0.55 -0.9975 -0.9771 1584 NINDS_001005 NCCCCC(N)C(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I12 mock treatment 0.1295 -0.0139 -0.54 0.1654 0.00726 0.29 -0.1807 -0.293 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I13 compound treatment 0.1465 0.00314 0.12 0.165 0.00686 0.27 0.2804 0.9355 1585 NINDS_001006 CC(C)c1ccc(C)c2ccc(C)c2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I14 mock treatment 0.1471 0.00374 0.15 0.1377 -0.0204 -0.81 -0.472 -0.5703 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I15 compound treatment 0.1452 0.00184 0.07 0.1481 -0.01 -0.4 -0.2318 -0.5701 1586 NINDS_001007 NCCCCNCCCN 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I16 mock treatment 0.1382 -0.00516 -0.2 0.1482 -0.00994 -0.4 -0.4235 -0.9516 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I17 compound treatment 0.1397 -0.00366 -0.14 0.1611 0.00296 0.12 -0.0184 -0.0991 1587 NINDS_001008 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I18 mock treatment 0.1298 -0.0136 -0.53 0.1585 3.56E-4 0.01 -0.3668 -0.688 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I19 compound treatment 0.1317 -0.0117 -0.46 0.1641 0.00596 0.24 -0.1562 -0.3027 1588 NINDS_001009 CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)C)C2(C)C1=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I20 mock treatment 0.1284 -0.015 -0.59 0.1544 -0.00374 -0.15 -0.5212 -0.8593 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I21 compound treatment 0.1385 -0.00486 -0.19 0.1438 -0.0143 -0.57 -0.5392 -0.8948 1589 NINDS_001010 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I22 mock treatment 0.1374 -0.00596 -0.23 0.1638 0.00566 0.23 -0.0063 -0.0193 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I23 mock treatment 0.1294 -0.014 -0.55 0.1472 -0.0109 -0.44 -0.6962 -0.9935 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 I24 mock treatment 0.1361 -0.00726 -0.29 0.1719 0.0138 0.55 0.1858 0.3007 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J01 mock treatment 0.171 0.0276 1.09 0.1975 0.0394 1.57 1.8768 0.9839 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J02 mock treatment 0.1522 0.00884 0.35 0.1649 0.00676 0.27 0.436 0.9921 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J03 mock treatment 0.1542 0.0108 0.43 0.16 0.00186 0.07 0.3535 0.8176 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J04 mock treatment 0.1366 -0.00676 -0.27 0.1539 -0.00424 -0.17 -0.3074 -0.9762 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J05 mock treatment 0.147 0.00364 0.14 0.1664 0.00826 0.33 0.3337 0.9304 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J06 mock treatment 0.1459 0.00254 0.1 0.1666 0.00846 0.34 0.3088 0.8788 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J07 mock treatment 0.142 -0.00136 -0.05 0.1466 -0.0115 -0.46 -0.363 -0.784 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J08 mock treatment 0.1463 0.00294 0.12 0.1662 0.00806 0.32 0.3087 0.9048 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J09 mock treatment 0.1451 0.00174 0.07 0.1648 0.00666 0.27 0.2359 0.8612 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J10 mock treatment 0.1366 -0.00676 -0.27 0.1683 0.0102 0.4 0.0983 0.203 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J11 mock treatment 0.1366 -0.00676 -0.27 0.1411 -0.017 -0.68 -0.668 -0.9161 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J12 mock treatment 0.1329 -0.0105 -0.41 0.1669 0.00876 0.35 -0.044 -0.0815 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J13 mock treatment 0.1354 -0.00796 -0.31 0.1693 0.0112 0.44 0.0931 0.1713 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J14 mock treatment 0.1332 -0.0102 -0.4 0.151 -0.00714 -0.28 -0.4836 -0.9862 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J15 mock treatment 0.1446 0.00124 0.05 0.1499 -0.00824 -0.33 -0.1978 -0.5957 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J16 mock treatment 0.1407 -0.00266 -0.1 0.1495 -0.00864 -0.34 -0.3174 -0.882 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J17 mock treatment 0.1403 -0.00306 -0.12 0.1467 -0.0114 -0.46 -0.4074 -0.8641 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J18 mock treatment 0.1288 -0.0146 -0.57 0.1469 -0.0112 -0.45 -0.7214 -0.9927 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J19 mock treatment 0.1287 -0.0147 -0.58 0.1568 -0.00134 -0.05 -0.4452 -0.7695 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J20 mock treatment 0.1346 -0.00876 -0.34 0.1572 -9.44E-4 -0.04 -0.27 -0.7797 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J21 mock treatment 0.1361 -0.00726 -0.29 0.1488 -0.00934 -0.37 -0.465 -0.9914 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J22 mock treatment 0.1363 -0.00706 -0.28 0.1553 -0.00284 -0.11 -0.2763 -0.922 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J23 mock treatment 0.1372 -0.00616 -0.24 0.1644 0.00626 0.25 0.0051 0.0146 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 J24 mock treatment 0.1357 -0.00766 -0.3 0.1554 -0.00274 -0.11 -0.2902 -0.906 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K01 mock treatment 0.142 -0.00136 -0.05 0.1473 -0.0108 -0.43 -0.3433 -0.7886 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K02 mock treatment 0.1502 0.00684 0.27 0.1581 -4.38E-5 0.0 0.1888 0.7025 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K03 compound treatment 0.1474 0.00404 0.16 0.1645 0.00636 0.25 0.2913 0.9747 1590 NINDS_001011 CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K04 mock treatment 0.1443 9.4E-4 0.04 0.1451 -0.013 -0.52 -0.3414 -0.6552 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K05 compound treatment 0.1434 3.98E-5 0.0 0.1484 -0.00974 -0.39 -0.2734 -0.7043 1591 NINDS_001012 CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K06 mock treatment 0.1505 0.00714 0.28 0.1522 -0.00594 -0.24 0.0309 0.0843 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K07 compound treatment 0.1493 0.00594 0.23 0.155 -0.00314 -0.13 0.0765 0.2887 1000144 NINDS_001013 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)OC2[C@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K08 mock treatment 0.154 0.0106 0.42 0.1621 0.00396 0.16 0.4071 0.9111 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K09 compound treatment 0.146 0.00264 0.1 0.1317 -0.0264 -1.05 -0.6717 -0.6344 3173223 NINDS_001014 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](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K10 mock treatment 0.1409 -0.00246 -0.1 0.1614 0.00326 0.13 0.0234 0.1445 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K11 compound treatment 0.1409 -0.00246 -0.1 0.1424 -0.0157 -0.63 -0.5119 -0.8066 382 NINDS_001015 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K12 mock treatment 0.1422 -0.00116 -0.05 0.1451 -0.013 -0.52 -0.3997 -0.7662 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K13 compound treatment 0.1348 -0.00856 -0.34 0.1552 -0.00294 -0.12 -0.3208 -0.9005 1594 NINDS_001016 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K14 mock treatment 0.1533 0.00994 0.39 0.1544 -0.00374 -0.15 0.1707 0.4083 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K15 compound treatment 0.1417 -0.00166 -0.07 0.1531 -0.00504 -0.2 -0.1882 -0.8909 1595 NINDS_001017 CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K16 mock treatment 0.1499 0.00654 0.26 0.1619 0.00376 0.15 0.2875 0.9669 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K17 compound treatment 0.1576 0.0142 0.56 0.1515 -0.00664 -0.26 0.2085 0.3368 419 NINDS_001018 CC1=NN(C(=O)C1)c2ccccc2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K18 mock treatment 0.1521 0.00874 0.34 0.1691 0.011 0.44 0.5515 0.993 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K19 compound treatment 0.1306 -0.0128 -0.5 0.1423 -0.0158 -0.63 -0.8009 -0.9935 1596 NINDS_001019 CCOc1ccccc1OCC2CNCCO2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K20 mock treatment 0.133 -0.0104 -0.41 0.1503 -0.00784 -0.31 -0.5089 -0.9915 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K21 compound treatment 0.1309 -0.0125 -0.49 0.1527 -0.00544 -0.22 -0.4996 -0.9329 1597 NINDS_001020 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K22 mock treatment 0.1494 0.00604 0.24 0.1703 0.0122 0.48 0.5103 0.9461 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K23 mock treatment 0.1446 0.00124 0.05 0.1631 0.00496 0.2 0.1741 0.8559 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 K24 mock treatment 0.155 0.0116 0.46 0.1694 0.0113 0.45 0.6406 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L01 mock treatment 0.1581 0.0147 0.58 0.1686 0.0105 0.42 0.7042 0.9869 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L02 mock treatment 0.1493 0.00594 0.23 0.1661 0.00796 0.32 0.3892 0.9887 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L03 mock treatment 0.1544 0.011 0.43 0.1739 0.0158 0.63 0.7507 0.9837 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L04 mock treatment 0.145 0.00164 0.06 0.1533 -0.00484 -0.19 -0.0909 -0.4468 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L05 mock treatment 0.1555 0.0121 0.48 0.1701 0.012 0.48 0.6742 1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L06 mock treatment 0.1523 0.00894 0.35 0.1629 0.00476 0.19 0.3824 0.958 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L07 mock treatment 0.1471 0.00374 0.15 0.1614 0.00326 0.13 0.1957 0.9981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L08 mock treatment 0.1423 -0.00106 -0.04 0.1535 -0.00464 -0.19 -0.1603 -0.8452 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L09 mock treatment 0.1502 0.00684 0.27 0.159 8.56E-4 0.03 0.2142 0.7905 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L10 mock treatment 0.1376 -0.00576 -0.23 0.1469 -0.0112 -0.45 -0.4768 -0.95 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L11 mock treatment 0.1448 0.00144 0.06 0.151 -0.00714 -0.28 -0.1613 -0.5557 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L12 mock treatment 0.1443 9.4E-4 0.04 0.1583 1.56E-4 0.01 0.0305 0.8148 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L13 mock treatment 0.1336 -0.00976 -0.38 0.1717 0.0136 0.54 0.1107 0.1671 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L14 mock treatment 0.1311 -0.0123 -0.48 0.1614 0.00326 0.13 -0.2489 -0.4989 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L15 mock treatment 0.1322 -0.0112 -0.44 0.1553 -0.00284 -0.11 -0.3902 -0.8615 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L16 mock treatment 0.1238 -0.0196 -0.77 0.156 -0.00214 -0.09 -0.6039 -0.7809 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L17 mock treatment 0.1287 -0.0147 -0.58 0.1685 0.0104 0.41 -0.1156 -0.1631 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L18 mock treatment 0.1359 -0.00746 -0.29 0.1459 -0.0122 -0.49 -0.5522 -0.9703 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L19 mock treatment 0.1374 -0.00596 -0.23 0.1672 0.00906 0.36 0.0895 0.2081 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L20 mock treatment 0.1359 -0.00746 -0.29 0.1546 -0.00354 -0.14 -0.3071 -0.9439 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L21 mock treatment 0.1437 3.4E-4 0.01 0.1496 -0.00854 -0.34 -0.2313 -0.6788 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L22 mock treatment 0.1385 -0.00486 -0.19 0.1541 -0.00404 -0.16 -0.249 -0.9964 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L23 mock treatment 0.1412 -0.00216 -0.08 0.1733 0.0152 0.6 0.367 0.6018 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 L24 mock treatment 0.1504 0.00704 0.28 0.1549 -0.00324 -0.13 0.1042 0.3413 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M01 mock treatment 0.1432 -1.6E-4 -0.01 0.1529 -0.00524 -0.21 -0.1522 -0.7281 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M02 mock treatment 0.1477 0.00434 0.17 0.1531 -0.00504 -0.2 -0.0215 -0.0816 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M03 compound treatment 0.1503 0.00694 0.27 0.1596 0.00146 0.06 0.2339 0.8388 1598 NINDS_001021 NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M04 mock treatment 0.1448 0.00144 0.06 0.1669 0.00876 0.35 0.2867 0.8112 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M05 compound treatment 0.1296 -0.0138 -0.54 0.164 0.00586 0.23 -0.2174 -0.3691 1599 NINDS_001022 C=CCc1ccc2OCOc2c1 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M06 mock treatment 0.1385 -0.00486 -0.19 0.165 0.00686 0.27 0.0581 0.1743 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M07 compound treatment 0.1491 0.00574 0.23 0.1511 -0.00704 -0.28 -0.039 -0.1082 592 NINDS_001023 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M08 mock treatment 0.1459 0.00254 0.1 0.1462 -0.0119 -0.48 -0.2659 -0.5469 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M09 compound treatment 0.1377 -0.00566 -0.22 0.1371 -0.021 -0.84 -0.7501 -0.8648 1600 NINDS_001024 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M10 mock treatment 0.1491 0.00574 0.23 0.1541 -0.00404 -0.16 0.0456 0.1644 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M11 compound treatment 0.1421 -0.00126 -0.05 0.1466 -0.0115 -0.46 -0.3602 -0.7787 1601 NINDS_001025 COc1c(OC)c2ccc(=O)oc2c3ccoc13 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M12 mock treatment 0.1313 -0.0121 -0.47 0.1447 -0.0134 -0.54 -0.7139 -0.9981 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M13 compound treatment 0.1405 -0.00286 -0.11 0.1462 -0.0119 -0.48 -0.416 -0.8507 422 NINDS_001026 Oc1cccc2C(=O)C=CC(=O)c12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M14 mock treatment 0.1348 -0.00856 -0.34 0.1313 -0.0268 -1.07 -0.9941 -0.8867 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M15 compound treatment 0.1411 -0.00226 -0.09 0.1426 -0.0155 -0.62 -0.5007 -0.8003 1602 NINDS_001027 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M16 mock treatment 0.1261 -0.0173 -0.68 0.1469 -0.0112 -0.45 -0.7964 -0.9797 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M17 compound treatment 0.1321 -0.0113 -0.44 0.13 -0.0281 -1.12 -1.1058 -0.9173 1603 NINDS_001028 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M18 mock treatment 0.1363 -0.00706 -0.28 0.1412 -0.0169 -0.68 -0.6735 -0.9228 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M19 compound treatment 0.1417 -0.00166 -0.07 0.1491 -0.00904 -0.36 -0.3009 -0.8218 1604 NINDS_001029 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M20 mock treatment 0.136 -0.00736 -0.29 0.1428 -0.0153 -0.61 -0.6368 -0.9416 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M21 compound treatment 0.1286 -0.0148 -0.58 0.1387 -0.0194 -0.77 -0.9579 -0.9898 1605 NINDS_001030 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M22 mock treatment 0.1384 -0.00496 -0.19 0.1396 -0.0185 -0.74 -0.6603 -0.8641 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M23 mock treatment 0.1436 2.4E-4 0.01 0.1471 -0.011 -0.44 -0.3045 -0.6918 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 M24 mock treatment 0.1405 -0.00286 -0.11 0.1551 -0.00304 -0.12 -0.1652 -0.9993 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N01 mock treatment 0.1611 0.0177 0.7 0.1744 0.0163 0.65 0.9509 0.9993 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N02 mock treatment 0.1565 0.0131 0.52 0.1519 -0.00624 -0.25 0.1892 0.3301 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N03 mock treatment 0.1584 0.015 0.59 0.1571 -0.00104 -0.04 0.3885 0.6557 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N04 mock treatment 0.1463 0.00294 0.12 0.1591 9.56E-4 0.04 0.1086 0.893 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N05 mock treatment 0.1528 0.00944 0.37 0.1556 -0.00254 -0.1 0.1906 0.4957 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N06 mock treatment 0.1357 -0.00766 -0.3 0.1451 -0.013 -0.52 -0.5803 -0.9663 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N07 mock treatment 0.1407 -0.00266 -0.1 0.1488 -0.00934 -0.37 -0.3372 -0.8719 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N08 mock treatment 0.1435 1.4E-4 0.01 0.1525 -0.00564 -0.22 -0.1551 -0.6896 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N09 mock treatment 0.1449 0.00154 0.06 0.1527 -0.00544 -0.22 -0.1106 -0.4911 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N10 mock treatment 0.1307 -0.0127 -0.5 0.1453 -0.0128 -0.51 -0.7136 -0.9999 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N11 mock treatment 0.1371 -0.00626 -0.25 0.1445 -0.0136 -0.54 -0.5583 -0.9357 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N12 mock treatment 0.1473 0.00394 0.15 0.1478 -0.0103 -0.41 -0.1819 -0.4133 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N13 mock treatment 0.145 0.00164 0.06 0.1508 -0.00734 -0.29 -0.1613 -0.5385 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N14 mock treatment 0.1376 -0.00576 -0.23 0.1392 -0.0189 -0.75 -0.6938 -0.8804 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N15 mock treatment 0.1396 -0.00376 -0.15 0.147 -0.0111 -0.44 -0.4184 -0.8942 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N16 mock treatment 0.1368 -0.00656 -0.26 0.1553 -0.00284 -0.11 -0.2624 -0.9319 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N17 mock treatment 0.1402 -0.00316 -0.12 0.1522 -0.00594 -0.24 -0.2553 -0.9546 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N18 mock treatment 0.1418 -0.00156 -0.06 0.1426 -0.0155 -0.62 -0.4813 -0.7733 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N19 mock treatment 0.1281 -0.0153 -0.6 0.1438 -0.0143 -0.57 -0.8281 -0.9997 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N20 mock treatment 0.143 -3.6E-4 -0.01 0.1585 3.56E-4 0.01 0.0 0.0014 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N21 mock treatment 0.1305 -0.0129 -0.51 0.1402 -0.0179 -0.71 -0.8629 -0.9856 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N22 mock treatment 0.1306 -0.0128 -0.5 0.1356 -0.0225 -0.9 -0.9897 -0.9621 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N23 mock treatment 0.1283 -0.0151 -0.59 0.1384 -0.0197 -0.79 -0.9747 -0.9902 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 N24 mock treatment 0.1325 -0.0109 -0.43 0.1357 -0.0224 -0.89 -0.9341 -0.9427 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O01 mock treatment 0.1596 0.0162 0.64 0.1772 0.0191 0.76 0.9881 0.9963 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O02 mock treatment 0.1461 0.00274 0.11 0.1682 0.0101 0.4 0.3594 0.8664 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O03 compound treatment 0.1333 -0.0101 -0.4 0.1513 -0.00684 -0.27 -0.4724 -0.9836 1606 NINDS_001031 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O04 mock treatment 0.1292 -0.0142 -0.56 0.1605 0.00236 0.09 -0.3271 -0.5796 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O05 compound treatment 0.1346 -0.00876 -0.34 0.1313 -0.0268 -1.07 -0.9997 -0.8897 1607 NINDS_001032 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O06 mock treatment 0.1254 -0.018 -0.71 0.1267 -0.0314 -1.25 -1.3849 -0.9631 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O07 compound treatment 0.1471 0.00374 0.15 0.1627 0.00456 0.18 0.2323 0.9945 1594 NINDS_001033 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O08 mock treatment 0.1511 0.00774 0.3 0.1573 -8.44E-4 -0.03 0.1913 0.6251 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O09 compound treatment 0.144 6.4E-4 0.03 0.1436 -0.0145 -0.58 -0.392 -0.6758 3046992 NINDS_001034 CO[C@]12[C@@H]3NC3CN2C4=C([C@@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O10 mock treatment 0.1378 -0.00556 -0.22 0.1311 -0.027 -1.08 -0.9164 -0.8335 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O11 compound treatment 0.1367 -0.00666 -0.26 0.1478 -0.0103 -0.41 -0.4765 -0.976 3250 NINDS_001035 CCCCCCCCCCCCCCCCCCOCC(O)CO 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O12 mock treatment 0.1369 -0.00646 -0.25 0.1439 -0.0142 -0.57 -0.5808 -0.9342 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O13 compound treatment 0.1217 -0.0217 -0.85 0.1237 -0.0344 -1.37 -1.5723 -0.9736 1317 NINDS_001036 Fc1ccc(cc1)C(c2ccccc2)(c3ccccc3F)n4ccnc4 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O14 mock treatment 0.1139 -0.0295 -1.16 0.1241 -0.034 -1.36 -1.7777 -0.9969 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O15 compound treatment 0.1392 -0.00416 -0.16 0.1531 -0.00504 -0.2 -0.2577 -0.9948 1608 NINDS_001037 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O16 mock treatment 0.1315 -0.0119 -0.47 0.1367 -0.0214 -0.85 -0.9337 -0.9594 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O17 compound treatment 0.1449 0.00154 0.06 0.1328 -0.0253 -1.01 -0.6712 -0.6635 1609 NINDS_001038 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 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O18 mock treatment 0.1205 -0.0229 -0.9 0.124 -0.0341 -1.36 -1.5972 -0.9797 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O19 compound treatment 0.1145 -0.0289 -1.13 0.1354 -0.0227 -0.91 -1.4427 -0.9938 1610 NINDS_001039 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O20 mock treatment 0.1108 -0.0326 -1.28 0.1226 -0.0355 -1.42 -1.9061 -0.9987 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O21 compound treatment 0.1394 -0.00396 -0.16 0.1556 -0.00254 -0.1 -0.1817 -0.9784 3173349 NINDS_001040 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O22 mock treatment 0.1433 -6.02E-5 0.0 0.1611 0.00296 0.12 0.0816 0.6928 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O23 mock treatment 0.1303 -0.0131 -0.51 0.1507 -0.00744 -0.3 -0.5726 -0.966 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 O24 mock treatment 0.1401 -0.00326 -0.13 0.1694 0.0113 0.45 0.2265 0.4857 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P01 mock treatment 0.1413 -0.00206 -0.08 0.1668 0.00866 0.34 0.1866 0.5268 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P02 mock treatment 0.149 0.00564 0.22 0.1715 0.0134 0.53 0.533 0.9246 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P03 mock treatment 0.1336 -0.00976 -0.38 0.1656 0.00746 0.3 -0.0611 -0.126 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P04 mock treatment 0.143 -3.6E-4 -0.01 0.1332 -0.0249 -0.99 -0.7128 -0.7171 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P05 mock treatment 0.1392 -0.00416 -0.16 0.1616 0.00346 0.14 -0.0182 -0.0853 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P06 mock treatment 0.1262 -0.0172 -0.67 0.1614 0.00326 0.13 -0.3851 -0.5608 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P07 mock treatment 0.1352 -0.00816 -0.32 0.1492 -0.00894 -0.36 -0.4787 -0.9986 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P08 mock treatment 0.1627 0.0193 0.76 0.154 -0.00414 -0.17 0.4206 0.5409 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P09 mock treatment 0.1474 0.00404 0.16 0.1592 0.00106 0.04 0.142 0.8647 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P10 mock treatment 0.1441 7.4E-4 0.03 0.1525 -0.00564 -0.22 -0.1384 -0.6106 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P11 mock treatment 0.1451 0.00174 0.07 0.1576 -5.44E-4 -0.02 0.033 0.4605 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P12 mock treatment 0.1505 0.00714 0.28 0.1557 -0.00244 -0.1 0.1295 0.4362 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P13 mock treatment 0.1318 -0.0116 -0.45 0.1242 -0.0339 -1.35 -1.2775 -0.8955 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P14 mock treatment 0.1188 -0.0246 -0.97 0.1339 -0.0242 -0.97 -1.3655 -1.0 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P15 mock treatment 0.1271 -0.0163 -0.64 0.1554 -0.00274 -0.11 -0.5291 -0.8162 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P16 mock treatment 0.1437 3.4E-4 0.01 0.1322 -0.0259 -1.03 -0.7215 -0.6979 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P17 mock treatment 0.1492 0.00584 0.23 0.1547 -0.00344 -0.14 0.0652 0.244 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P18 mock treatment 0.1217 -0.0217 -0.85 0.1519 -0.00624 -0.25 -0.7778 -0.8771 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P19 mock treatment 0.1133 -0.0301 -1.18 0.1294 -0.0287 -1.15 -1.6451 -0.9999 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P20 mock treatment 0.1229 -0.0205 -0.8 0.1346 -0.0235 -0.94 -1.2318 -0.9971 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P21 mock treatment 0.1309 -0.0125 -0.49 0.1374 -0.0207 -0.83 -0.9306 -0.9688 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P22 mock treatment 0.1268 -0.0166 -0.65 0.1507 -0.00744 -0.3 -0.6699 -0.9367 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P23 mock treatment 0.1263 -0.0171 -0.67 0.1551 -0.00304 -0.12 -0.5598 -0.8217 1082.0019 FreeHeme(1082.0019) HemeCrystalization 1082.0019.503 P24 mock treatment 0.1223 -0.0211 -0.83 0.1548 -0.00334 -0.13 -0.6794 -0.8105