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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A01 compound treatment 0.1586 -0.0297 -0.92 0.1418 -0.0251 -0.67 -1.1223 -0.9878 2125345 Peakdale2_000001 Cc1ccc(cc1)c2cnc(NCCC#N)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A02 compound treatment 0.1817 -0.0066 -0.2 0.1722 0.00532 0.14 -0.044 -0.1769 2125346 Peakdale2_000002 Cn1cc(cn1)c2ccccc2NC(=O)Nc3ccc(F)cc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A03 compound treatment 0.1643 -0.024 -0.74 0.1542 -0.0127 -0.34 -0.7639 -0.9366 2125347 Peakdale2_000003 COCCNc1ncc(cn1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A04 compound treatment 0.1805 -0.0078 -0.24 0.171 0.00413 0.11 -0.0929 -0.3501 2125348 Peakdale2_000004 Fc1ccc(cc1)c2cnc(NCCC#N)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A05 compound treatment 0.2111 0.0228 0.7 0.1664 -4.75E-4 -0.01 0.4895 0.6943 2125349 Peakdale2_000005 COc1ccc(cc1)c2cnc(NCc3ccncc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A06 compound treatment 0.1924 0.0041 0.13 0.1238 -0.0431 -1.15 -0.7226 -0.6253 2125350 Peakdale2_000006 Fc1ccc(cc1)c2cnc(nc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A07 compound treatment 0.2032 0.0149 0.46 0.1711 0.00423 0.11 0.4054 0.8548 2125351 Peakdale2_000007 COc1ccc(cc1)c2cnc(nc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A08 compound treatment 0.2257 0.0374 1.16 0.1685 0.00163 0.04 0.8484 0.7331 2125352 Peakdale2_000008 Fc1ccc(cc1)c2cnc(NCc3ccco3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A09 compound treatment 0.1885 1.97E-4 0.01 0.1465 -0.0204 -0.54 -0.3799 -0.6991 2125353 Peakdale2_000009 Cc1ccc(cc1)c2cnc(NCC=C)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A10 compound treatment 0.2189 0.0306 0.95 0.1717 0.00483 0.13 0.76 0.7959 2125354 Peakdale2_000010 Clc1ccc(CNc2ncc(cn2)c3ccccc3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A11 compound treatment 0.2106 0.0223 0.69 0.198 0.0311 0.83 1.0744 0.9958 2125355 Peakdale2_000011 OC1CCN(CC1)c2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A12 compound treatment 0.5115 0.323 9.99 0.1817 0.0148 0.4 7.3469 0.7345 2125356 Peakdale2_000012 CCN(CC)c1cc(nc(C)n1)c2cncc(c2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A13 compound treatment 0.2162 0.0279 0.86 0.2219 0.055 1.47 1.6475 0.9679 2125357 Peakdale2_000013 Cc1ccc(cc1)c2cnc(nc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A14 compound treatment 0.2119 0.0236 0.73 0.1753 0.00843 0.22 0.6749 0.8839 2125358 Peakdale2_000014 Cc1nc(cc(n1)c2cncc(c2)c3ccccc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A15 compound treatment 0.2191 0.0308 0.95 0.1855 0.0186 0.5 1.0246 0.9539 2125359 Peakdale2_000015 CC(Nc1ncc(cn1)c2ccc(Cl)cc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A16 compound treatment 0.2211 0.0328 1.01 0.1876 0.0207 0.55 1.1079 0.9592 2125360 Peakdale2_000016 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A17 compound treatment 0.1961 0.0078 0.24 0.1613 -0.00558 -0.15 0.0654 0.2308 2125361 Peakdale2_000017 C1CCC(CC1)Nc2ncc(cn2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A18 compound treatment 0.2296 0.0413 1.28 0.171 0.00413 0.11 0.9808 0.7652 2125362 Peakdale2_000018 CN1CCN(CC1)c2cc(nc(C)n2)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A19 compound treatment 0.1781 -0.0102 -0.32 0.1865 0.0196 0.52 0.1469 0.2404 2125363 Peakdale2_000019 Cc1ccccc1C(=O)Nc2ccccc2c3cnn(C)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A20 compound treatment 0.2163 0.028 0.87 0.1851 0.0182 0.49 0.9558 0.9627 2125364 Peakdale2_000020 Cc1nc(NCc2ccccc2)cc(n1)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A21 compound treatment 0.2197 0.0314 0.97 0.1583 -0.00857 -0.23 0.5249 0.5262 2125365 Peakdale2_000021 Cn1cc(cn1)c2ccccc2NC(=O)Cc3cc(F)cc(F)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A22 compound treatment 0.1773 -0.011 -0.34 0.1741 0.00723 0.19 -0.1044 -0.2669 2125366 Peakdale2_000022 CC(Nc1cc(nc(C)n1)c2cncc(c2)c3ccc(F)cc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A23 mock treatment 0.1888 4.97E-4 0.02 0.1659 -9.75E-4 -0.03 -0.0075 -0.249 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 A24 mock treatment 0.1788 -0.0095 -0.29 0.173 0.00612 0.16 -0.0923 -0.2746 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B01 compound treatment 0.19 0.0017 0.05 0.1583 -0.00857 -0.23 -0.1246 -0.531 2125367 Peakdale2_000023 Cc1nc(NC2CC2)cc(n1)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B02 compound treatment 0.1961 0.0078 0.24 0.1531 -0.0138 -0.37 -0.0892 -0.2031 2125368 Peakdale2_000024 C1CN(CCO1)c2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B03 compound treatment 0.1385 -0.0498 -1.54 0.139 -0.0279 -0.74 -1.6146 -0.9442 2125369 Peakdale2_000025 Cc1ccc(cc1)c2cnn(C)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B04 compound treatment 0.1952 0.0069 0.21 0.1515 -0.0154 -0.41 -0.1391 -0.301 2125370 Peakdale2_000026 CC(Nc1cc(nc(n1)c2ccccc2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B05 compound treatment 0.1782 -0.0101 -0.31 0.1675 6.25E-4 0.02 -0.2091 -0.6684 2125371 Peakdale2_000027 C(c1ccccc1)n2cc(cn2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B06 compound treatment 0.2387 0.0504 1.56 0.1567 -0.0102 -0.27 0.9102 0.5754 2125372 Peakdale2_000028 Clc1ccc(CNc2cc(nc(n2)c3cccnc3)c4cccnc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B07 compound treatment 0.2035 0.0152 0.47 0.172 0.00512 0.14 0.4289 0.8764 2125373 Peakdale2_000029 O=C(N1CCCC1)c2ccc(nc2)c3cnn(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B08 compound treatment 0.3732 0.185 5.72 0.1891 0.0222 0.59 4.4622 0.7762 2125374 Peakdale2_000030 Clc1ccc(CNc2cc(nc(n2)c3ccncc3)c4cccnc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B09 compound treatment 0.2358 0.0475 1.47 0.161 -0.00587 -0.16 0.9278 0.6281 2123860 Peakdale2_000031 CCCN1CCC(CC1)N(C2CC2)C(=O)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B10 compound treatment 0.1764 -0.0119 -0.37 0.1542 -0.0127 -0.34 -0.4993 -0.9991 2125375 Peakdale2_000032 Cc1nc(NCC=C)cc(n1)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B11 compound treatment 0.1918 0.0035 0.11 0.1864 0.0195 0.52 0.4446 0.8361 2125376 Peakdale2_000033 Cc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B12 compound treatment 0.1754 -0.0129 -0.4 0.154 -0.0129 -0.34 -0.5249 -0.9972 2125377 Peakdale2_000034 Cc1nc(NC2CCCCC2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B13 compound treatment 0.2032 0.0149 0.46 0.1729 0.00603 0.16 0.4394 0.9005 2125378 Peakdale2_000035 Brc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B14 compound treatment 0.1675 -0.0208 -0.64 0.1501 -0.0168 -0.45 -0.7712 -0.9842 2125379 Peakdale2_000036 CN1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B15 compound treatment 0.1966 0.0083 0.26 0.1622 -0.00467 -0.12 0.0933 0.327 2125380 Peakdale2_000037 OC1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B16 compound treatment 0.253 0.0647 2.0 0.2005 0.0336 0.9 2.0487 0.9344 2125381 Peakdale2_000038 C=CCNc1cc(nc(n1)c2cccnc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B17 compound treatment 0.215 0.0267 0.83 0.1696 0.00273 0.07 0.6352 0.7664 2125382 Peakdale2_000039 CN1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B18 compound treatment 0.2189 0.0306 0.95 0.1613 -0.00558 -0.15 0.5639 0.5888 2124445 Peakdale2_000040 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCN(Cc3cccc(Cl)n3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B19 compound treatment 0.2018 0.0135 0.42 0.1776 0.0107 0.29 0.4974 0.983 2124194 Peakdale2_000041 Cc1ccc(cc1)S(=O)(=O)N(C2CC2)C3CCN(Cc4ccccc4)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B20 compound treatment 0.1497 -0.0386 -1.19 0.1641 -0.00278 -0.07 -0.8965 -0.7495 2125383 Peakdale2_000042 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B21 compound treatment 0.1971 0.0088 0.27 0.1406 -0.0263 -0.7 -0.3031 -0.4032 2125384 Peakdale2_000043 Cc1nc(NCc2ccccc2)cc(n1)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B22 compound treatment 0.1572 -0.0311 -0.96 0.1534 -0.0135 -0.36 -0.9342 -0.9098 2125385 Peakdale2_000044 CN1CCN(CC1)c2cc(nc(C)n2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B23 mock treatment 0.2031 0.0148 0.46 0.1781 0.0112 0.3 0.5352 0.9788 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 B24 mock treatment 0.1479 -0.0404 -1.25 0.1635 -0.00337 -0.09 -0.9471 -0.7561 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C01 compound treatment 0.1634 -0.0249 -0.77 0.1494 -0.0175 -0.47 -0.8741 -0.971 2125386 Peakdale2_000045 Clc1ccc(cc1)c2cnc(NCCC#N)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C02 compound treatment 0.1668 -0.0215 -0.66 0.1623 -0.00458 -0.12 -0.5565 -0.8231 2125387 Peakdale2_000046 CCNC(=O)Nc1ccccc1c2cnn(C)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C03 compound treatment 0.1683 -0.02 -0.62 0.1486 -0.0183 -0.49 -0.782 -0.993 2125388 Peakdale2_000047 COCCNc1ncc(cn1)c2cc3ccccc3s2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C04 compound treatment 0.1864 -0.0019 -0.06 0.1733 0.00643 0.17 0.0795 0.439 2125389 Peakdale2_000048 Cc1cnc(CNc2ncc(cn2)c3ccc(F)cc3)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C05 compound treatment 0.183 -0.0053 -0.16 0.1611 -0.00577 -0.15 -0.2249 -0.9995 2125390 Peakdale2_000049 C(Nc1ncc(cn1)c2cccs2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C06 compound treatment 0.1894 0.0011 0.03 0.1681 0.00123 0.03 0.0471 0.9998 2125391 Peakdale2_000050 Fc1ccc(cc1)c2cnc(nc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C07 compound treatment 0.2062 0.0179 0.55 0.1637 -0.00317 -0.08 0.3315 0.5921 2125392 Peakdale2_000051 Clc1ccc(cc1)c2cnc(nc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C08 compound treatment 0.1916 0.0033 0.1 0.1894 0.0225 0.6 0.4968 0.8155 2125393 Peakdale2_000052 C(Nc1ncc(cn1)c2ccccc2)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C09 compound treatment 0.1704 -0.0179 -0.55 0.1667 -1.75E-4 0.0 -0.3948 -0.713 2125394 Peakdale2_000053 COc1ccc(cc1)c2cnc(NCC=C)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C10 compound treatment 0.2052 0.0169 0.52 0.2035 0.0366 0.98 1.0601 0.9571 2125395 Peakdale2_000054 Fc1ccc(cc1)c2cnc(NC3CCCCC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C11 compound treatment 0.2102 0.0219 0.68 0.1837 0.0168 0.45 0.7961 0.98 2125396 Peakdale2_000055 Cc1ccc(cc1)c2cnc(NCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C12 compound treatment 0.192 0.0037 0.11 0.1717 0.00483 0.13 0.1718 0.9983 2125397 Peakdale2_000056 CCN(CC)c1cc(nc(C)n1)c2cncc(c2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C13 compound treatment 2.4576 2.27 70.18 2.3529 2.19 58.29 90.841 0.9957 2125398 Peakdale2_000057 COc1ccc(cc1)c2cnc(nc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C14 compound treatment 0.1813 -0.007 -0.22 0.1781 0.0112 0.3 0.0585 0.1584 2125399 Peakdale2_000058 Cc1nc(cc(n1)c2cncc(c2)c3ccc(F)cc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C15 compound treatment 0.1937 0.0054 0.17 0.1845 0.0176 0.47 0.4503 0.903 2125400 Peakdale2_000059 CC(Nc1ncc(cn1)c2cccs2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C16 compound treatment 0.2333 0.045 1.39 0.1897 0.0228 0.61 1.4143 0.9312 2125401 Peakdale2_000060 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C17 compound treatment 0.2031 0.0148 0.46 0.1745 0.00762 0.2 0.4673 0.9333 2125402 Peakdale2_000061 Cc1ccc(cc1)c2cnc(NC3CC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C18 compound treatment 0.1968 0.0085 0.26 0.1844 0.0175 0.47 0.5162 0.9629 2125403 Peakdale2_000062 CN1CCN(CC1)c2cc(nc(C)n2)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C19 compound treatment 0.1566 -0.0317 -0.98 0.143 -0.0239 -0.64 -1.1434 -0.9781 2125404 Peakdale2_000063 Cn1cc(cn1)c2ccccc2NC(=O)c3ccc(Cl)cc3Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C20 compound treatment 1.98 1.79 55.41 1.6443 1.48 39.4 67.0365 0.986 2125405 Peakdale2_000064 Cc1ccc(cc1)c2cncc(c2)c3cc(NCc4ccco4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C21 compound treatment 0.1844 -0.0039 -0.12 0.1538 -0.0131 -0.35 -0.3319 -0.8995 2125406 Peakdale2_000065 CC(C)CC(=O)Nc1ccccc1c2cnn(C)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C22 compound treatment 0.2526 0.0643 1.99 0.1701 0.00323 0.09 1.4668 0.737 2125407 Peakdale2_000066 Cc1ccc(cc1)c2cncc(c2)c3cc(NCc4ccc(Cl)cc4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C23 mock treatment 0.1822 -0.0061 -0.19 0.1579 -0.00897 -0.24 -0.3027 -0.9931 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 C24 mock treatment 0.2076 0.0193 0.6 0.1665 -3.75E-4 -0.01 0.4149 0.6952 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D01 compound treatment 0.1968 0.0085 0.26 0.1827 0.0158 0.42 0.4842 0.974 2125408 Peakdale2_000067 Cc1nc(NC2CC2)cc(n1)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D02 compound treatment 0.2133 0.025 0.77 0.1699 0.00302 0.08 0.6036 0.7767 2125409 Peakdale2_000068 C1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D03 compound treatment 0.1785 -0.0098 -0.3 0.1764 0.00953 0.25 -0.0348 -0.0879 2125410 Peakdale2_000069 Cc1ccc(cc1)c2cnn(CCO)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D04 compound treatment 0.2414 0.0531 1.64 0.1949 0.028 0.75 1.6895 0.9365 2125411 Peakdale2_000070 Clc1ccc(CNc2cc(nc(n2)c3ccccc3)c4cccnc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D05 compound treatment 0.1748 -0.0135 -0.42 0.1543 -0.0126 -0.34 -0.5324 -0.9941 2123519 Peakdale2_000071 COc1cccc(OC)c1CN2CCC(CC2)N(C)C(=O)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D06 compound treatment 0.2621 0.0738 2.28 0.1922 0.0253 0.68 2.0912 0.8787 2125412 Peakdale2_000072 C1CC1Nc2cc(nc(n2)c3cccnc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D07 compound treatment 0.1614 -0.0269 -0.83 0.1515 -0.0154 -0.41 -0.8782 -0.9468 2125413 Peakdale2_000073 O=C(NCc1ccccc1)c2ccc(nc2)c3cnn(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D08 compound treatment 0.2038 0.0155 0.48 0.1597 -0.00717 -0.19 0.2036 0.3945 2125414 Peakdale2_000074 C1CC1Nc2cc(nc(n2)c3ccncc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D09 compound treatment 0.2898 0.101 3.14 0.206 0.0391 1.04 2.9572 0.894 2125415 Peakdale2_000075 Clc1ccc(CNC(=O)c2ccc(nc2)c3cnn(c3)c4ccc(Cl)cc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D10 compound treatment 0.2204 0.0321 0.99 0.1648 -0.00207 -0.06 0.6627 0.6667 2125416 Peakdale2_000076 CN1CCN(CC1)c2cc(nc(C)n2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D11 compound treatment 0.2172 0.0289 0.89 0.2063 0.0394 1.05 1.3753 0.9967 2125417 Peakdale2_000077 Cc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D12 compound treatment 0.1914 0.0031 0.1 0.1573 -0.00958 -0.26 -0.1128 -0.4137 2125418 Peakdale2_000078 Cc1nc(NC2CC2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D13 compound treatment 0.1918 0.0035 0.11 0.1693 0.00243 0.06 0.1222 0.9698 2125419 Peakdale2_000079 CC(C)c1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D14 compound treatment 0.1048 -0.0835 -2.58 0.101 -0.0659 -1.76 -3.0681 -0.9824 2125420 Peakdale2_000080 C(Nc1cc(nc(n1)c2ccccc2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D15 compound treatment 0.1955 0.0072 0.22 0.1587 -0.00817 -0.22 0.0032 0.0104 2125421 Peakdale2_000081 C(Nc1cc(nc(n1)c2cccnc2)c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D16 compound treatment 0.296 0.108 3.33 0.1703 0.00343 0.09 2.4196 0.7262 2125422 Peakdale2_000082 C(Nc1cc(nc(n1)c2cccnc2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D17 compound treatment 0.1858 -0.0025 -0.08 0.1671 2.25E-4 0.01 -0.0505 -0.6504 2125423 Peakdale2_000083 OC1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D18 compound treatment 0.2223 0.034 1.05 0.2382 0.0713 1.9 2.0883 0.9609 2125424 Peakdale2_000084 CC(Nc1cc(nc(n1)c2ccncc2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D19 compound treatment 0.1819 -0.0064 -0.2 0.139 -0.0279 -0.74 -0.6656 -0.8653 2125425 Peakdale2_000085 Cc1nc(cc(n1)c2cccnc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D20 compound treatment 0.1594 -0.0289 -0.89 0.1898 0.0229 0.61 -0.1998 -0.1845 2125426 Peakdale2_000086 CCN(CC)c1cc(nc(C)n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D21 compound treatment 0.2062 0.0179 0.55 0.1795 0.0126 0.34 0.6294 0.9716 2125427 Peakdale2_000087 Cc1nc(NCc2ccco2)cc(n1)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D22 compound treatment 0.1585 -0.0298 -0.92 0.1408 -0.0261 -0.7 -1.1434 -0.9903 2125428 Peakdale2_000088 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D23 mock treatment 0.1808 -0.0075 -0.23 0.1614 -0.00548 -0.15 -0.2673 -0.9751 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 D24 mock treatment 0.17 -0.0183 -0.57 0.159 -0.00787 -0.21 -0.5487 -0.9089 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E01 compound treatment 0.1814 -0.0069 -0.21 0.172 0.00512 0.14 -0.0543 -0.2143 2125429 Peakdale2_000089 Cc1ccc(cc1)c2cnc(NCc3cnc(C)cn3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E02 compound treatment 0.2458 0.0575 1.78 0.2471 0.0802 2.14 2.77 0.9958 2125430 Peakdale2_000090 Cc1nc(cc(n1)c2cncc(Br)c2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E03 compound treatment 0.1913 0.003 0.09 0.1653 -0.00157 -0.04 0.0358 0.3522 2125431 Peakdale2_000091 Cc1ccc(cc1)c2cnc(nc2)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E04 compound treatment 0.2234 0.0351 1.09 0.2022 0.0353 0.94 1.4335 0.9975 2125432 Peakdale2_000092 Cc1cnc(CNc2ncc(cn2)c3ccccc3)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E05 compound treatment 0.2219 0.0336 1.04 0.1876 0.0207 0.55 1.1254 0.9563 2125433 Peakdale2_000093 Cc1ccc(cc1)c2cnc(nc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E06 compound treatment 0.1715 -0.0168 -0.52 0.179 0.0121 0.32 -0.1388 -0.2268 2125434 Peakdale2_000094 CN(Cc1ccccc1)c2ncc(cn2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E07 compound treatment 0.3052 0.117 3.62 0.2563 0.0894 2.38 4.2423 0.9796 2125435 Peakdale2_000095 C1CCN(CC1)c2ncc(cn2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E08 compound treatment 2.3494 2.16 66.83 2.3316 2.16 57.72 88.0734 0.9973 2125436 Peakdale2_000096 Fc1ccc(cc1)c2cnc(nc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E09 compound treatment 0.2182 0.0299 0.92 0.1874 0.0205 0.55 1.0408 0.9687 2125437 Peakdale2_000097 Clc1ccc(cc1)c2cnc(NCC=C)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E10 compound treatment 0.1561 -0.0322 -1.0 0.1767 0.00983 0.26 -0.5189 -0.5039 2125438 Peakdale2_000098 C1CCC(CC1)Nc2ncc(cn2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E11 compound treatment 0.2425 0.0542 1.68 0.1826 0.0157 0.42 1.4816 0.8576 2125439 Peakdale2_000099 COc1ccc(cc1)c2cnc(NCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E12 compound treatment 2.0515 1.86 57.62 1.9391 1.77 47.26 74.1585 0.9952 2125440 Peakdale2_000100 Cc1ccc(cc1)c2cncc(c2)c3cc(NCc4ccncc4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E13 compound treatment 0.3827 0.194 6.01 0.2642 0.0973 2.6 6.086 0.9295 2122582 Peakdale2_000101 COc1cccc(CCN2CCCC2)c1NC(=O)c3c(Cl)cccc3Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E14 compound treatment 0.2429 0.0546 1.69 0.2032 0.0363 0.97 1.8788 0.9652 2125441 Peakdale2_000102 Cc1ccc(cc1)c2cncc(c2)c3cc(nc(C)n3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E15 compound treatment 0.239 0.0507 1.57 0.2023 0.0354 0.94 1.7765 0.9706 2125442 Peakdale2_000103 COc1ccc(cc1)c2cnc(NCc3ccc(Cl)cc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E16 compound treatment 2.1447 1.96 60.5 2.2936 2.13 56.71 82.8807 0.9995 2125443 Peakdale2_000104 Cc1ccc(cc1)c2cncc(c2)c3cc(NCC=C)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E17 compound treatment 0.1851 -0.0032 -0.1 0.1799 0.013 0.35 0.1755 0.4861 2125444 Peakdale2_000105 COc1ccc(cc1)c2cnc(NC3CC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E18 compound treatment 1.5801 1.39 43.04 1.3062 1.14 30.38 51.9168 0.9855 2125445 Peakdale2_000106 Cc1nc(cc(n1)c2cncc(c2)c3cccs3)N4CCC(O)CC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E19 compound treatment 0.2303 0.042 1.3 0.2003 0.0334 0.89 1.5486 0.9831 2125446 Peakdale2_000107 Cn1cc(cn1)c2ccccc2NC(=O)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E20 compound treatment 1.9523 1.76 54.55 2.384 2.22 59.12 80.3779 0.9992 2125447 Peakdale2_000108 Cc1nc(NCc2ccco2)cc(n1)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E21 compound treatment 0.1872 -0.0011 -0.03 0.163 -0.00387 -0.1 -0.0972 -0.8931 2125448 Peakdale2_000109 Cn1cc(cn1)c2ccccc2NC(=O)Cc3ccccc3Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E22 compound treatment 0.2182 0.0299 0.92 0.1922 0.0253 0.68 1.1313 0.9881 2125449 Peakdale2_000110 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E23 mock treatment 0.1985 0.0102 0.32 0.1608 -0.00607 -0.16 0.1084 0.3059 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 E24 mock treatment 0.2046 0.0163 0.5 0.1856 0.0187 0.5 0.7094 1.0 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F01 compound treatment 0.1886 2.97E-4 0.01 0.186 0.0191 0.51 0.3671 0.7197 2125450 Peakdale2_000111 Cc1cc(C)cc(NC(=O)N2CCNC(=O)CC2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F02 compound treatment 0.2044 0.0161 0.5 0.1675 6.25E-4 0.02 0.3638 0.7304 2125451 Peakdale2_000112 CN(Cc1ccccc1)c2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F03 compound treatment 0.2371 0.0488 1.51 0.2033 0.0364 0.97 1.7538 0.9773 2125452 Peakdale2_000113 C(c1ccccc1)n2cc(cn2)c3ccncn3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F04 compound treatment 0.1576 -0.0307 -0.95 0.145 -0.0219 -0.58 -1.0838 -0.9726 2125453 Peakdale2_000114 C1CC1Nc2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F05 compound treatment 0.2341 0.0458 1.42 0.195 0.0281 0.75 1.5317 0.9558 2125454 Peakdale2_000115 CN(Cc1ccccc1)C(=O)c2ccc(nc2)c3cnn(C)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F06 compound treatment 0.2224 0.0341 1.05 0.1796 0.0127 0.34 0.9855 0.8897 2125455 Peakdale2_000116 CCN(CC)c1cc(nc(n1)c2ccncc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F07 compound treatment 0.206 0.0177 0.55 0.1911 0.0242 0.65 0.8437 0.9966 2125456 Peakdale2_000117 Clc1ccc(CNC(=O)c2ccc(nc2)c3cnn(c3)c4ccccc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F08 compound treatment 0.3124 0.124 3.84 0.2063 0.0394 1.05 3.457 0.8688 2125457 Peakdale2_000118 Cc1nc(NCCC#N)cc(n1)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F09 compound treatment 0.1892 8.97E-4 0.03 0.1576 -0.00928 -0.25 -0.1553 -0.6239 2125458 Peakdale2_000119 Clc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)NC4CC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F10 compound treatment 0.2095 0.0212 0.66 0.1459 -0.021 -0.56 0.068 0.0789 2125459 Peakdale2_000120 Cc1nc(NCc2ccccc2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F11 compound treatment 0.1587 -0.0296 -0.92 0.1527 -0.0142 -0.38 -0.9146 -0.9234 2125460 Peakdale2_000121 Cc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)NCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F12 compound treatment 0.2416 0.0533 1.65 0.1853 0.0184 0.49 1.5129 0.8796 2125461 Peakdale2_000122 Cc1nc(NCCc2c[nH]c3ccccc23)cc(n1)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F13 compound treatment 0.1786 -0.0097 -0.3 0.1334 -0.0335 -0.89 -0.8434 -0.8956 2125462 Peakdale2_000123 CCN(CC)c1cc(nc(n1)c2cccnc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F14 compound treatment 0.4574 0.269 8.32 0.1609 -0.00598 -0.16 5.7717 0.6934 2125463 Peakdale2_000124 CC(Nc1cc(nc(n1)c2ccccc2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F15 compound treatment 0.2468 0.0585 1.81 0.2045 0.0376 1.0 1.9886 0.9613 2125464 Peakdale2_000125 C1CC1Nc2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F16 compound treatment 0.2213 0.033 1.02 0.1508 -0.0161 -0.43 0.4184 0.3781 2125465 Peakdale2_000126 CC(Nc1cc(nc(n1)c2cccnc2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F17 compound treatment 0.2716 0.0833 2.58 0.1857 0.0188 0.5 2.1764 0.8293 2125466 Peakdale2_000127 C(Nc1cc(nc(n1)c2ccncc2)c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F18 compound treatment 0.3415 0.153 4.74 0.2196 0.0527 1.41 4.3441 0.8791 2125467 Peakdale2_000128 Clc1ccc(CNc2cc(nc(n2)c3ccncc3)c4ccncc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F19 compound treatment 0.1712 -0.0171 -0.53 0.1613 -0.00558 -0.15 -0.4791 -0.8721 2125468 Peakdale2_000129 Cc1nc(cc(n1)c2cccnc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F20 compound treatment 0.2139 0.0256 0.79 0.1698 0.00293 0.08 0.6149 0.773 2125469 Peakdale2_000130 Cc1nc(NCc2ccncc2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F21 compound treatment 0.1941 0.0058 0.18 0.1511 -0.0158 -0.42 -0.1707 -0.3733 2125470 Peakdale2_000131 Cc1nc(cc(n1)c2cccnc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F22 compound treatment 0.1684 -0.0199 -0.62 0.1404 -0.0265 -0.71 -0.9344 -0.9977 2125471 Peakdale2_000132 Cc1nc(NCc2ccccc2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F23 mock treatment 0.2267 0.0384 1.19 0.1877 0.0208 0.56 1.2323 0.9401 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 F24 mock treatment 0.1983 0.01 0.31 0.1816 0.0147 0.39 0.4962 0.993 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G01 compound treatment 0.225 0.0367 1.13 0.1693 0.00243 0.06 0.8482 0.7462 2125472 Peakdale2_000133 Cc1cnc(CNc2ncc(cn2)c3ccc(Cl)cc3)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G02 compound treatment 0.1982 0.0099 0.31 0.1669 2.5E-5 0.0 0.2169 0.7086 2125473 Peakdale2_000134 CC(Nc1cc(nc(C)n1)c2cncc(Br)c2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G03 compound treatment 0.1744 -0.0139 -0.43 0.1601 -0.00677 -0.18 -0.4318 -0.9258 2125474 Peakdale2_000135 Clc1ccc(cc1)c2cnc(nc2)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G04 compound treatment 0.1555 -0.0328 -1.01 0.1595 -0.00737 -0.2 -0.8564 -0.8288 2125475 Peakdale2_000136 COCCNc1ncc(cn1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G05 compound treatment 0.2161 0.0278 0.86 0.1833 0.0164 0.44 0.9175 0.9511 2125476 Peakdale2_000137 COc1ccc(cc1)c2cnc(nc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G06 compound treatment 0.1798 -0.0085 -0.26 0.1522 -0.0147 -0.39 -0.4626 -0.9813 2125477 Peakdale2_000138 OCCCNc1ncc(cn1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G07 compound treatment 0.186 -0.0023 -0.07 0.222 0.0551 1.47 0.989 0.6721 2125478 Peakdale2_000139 CN(Cc1ccccc1)c2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G08 compound treatment 0.178 -0.0103 -0.32 0.1909 0.024 0.64 0.2277 0.3182 2125479 Peakdale2_000140 Fc1ccc(cc1)c2cnc(NCCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G09 compound treatment 0.2542 0.0659 2.04 0.2135 0.0466 1.24 2.3201 0.9719 2125480 Peakdale2_000141 C=CCNc1ncc(cn1)c2cc3ccccc3s2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G10 compound treatment 0.2201 0.0318 0.98 0.17 0.00313 0.08 0.7542 0.7643 2125481 Peakdale2_000142 Fc1ccc(cc1)c2cnc(NC3CC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G11 compound treatment 0.2823 0.094 2.91 0.211 0.0441 1.18 2.8874 0.9208 2125482 Peakdale2_000143 Clc1ccc(cc1)c2cnc(NCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G12 compound treatment 1.855 1.67 51.54 1.4583 1.29 34.44 60.796 0.9808 2125483 Peakdale2_000144 Cc1nc(NCc2ccncc2)cc(n1)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G13 compound treatment 0.3413 0.153 4.73 0.2769 0.11 2.93 5.4201 0.9736 2125484 Peakdale2_000145 Cc1ccc(cc1)c2cnc(NCCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G14 compound treatment 0.2429 0.0546 1.69 0.1892 0.0223 0.6 1.6148 0.902 2123560 Peakdale2_000146 CC(=O)N1CCc2ccc(cc12)N(C3CCN(Cc4ccccc4)CC3)C(=O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G15 compound treatment 0.3054 0.117 3.62 0.2072 0.0403 1.08 3.3209 0.8791 2125485 Peakdale2_000147 Clc1ccc(CNc2ncc(cn2)c3ccc(Cl)cc3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G16 compound treatment 2.5204 2.33 72.12 2.5026 2.34 62.28 95.0369 0.9973 2125486 Peakdale2_000148 Cc1nc(NCC=C)cc(n1)c2cncc(c2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G17 compound treatment 0.3669 0.179 5.52 0.2248 0.0579 1.54 4.9976 0.8714 2125487 Peakdale2_000149 FC(F)(F)Oc1ccc(cc1)c2cnc(NC3CC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G18 compound treatment 1.6227 1.43 44.36 1.1611 0.994 26.51 50.1125 0.9697 2125488 Peakdale2_000150 Cc1nc(cc(n1)c2cncc(c2)c3ccccc3)N4CCC(O)CC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G19 compound treatment 0.2008 0.0125 0.39 0.1863 0.0194 0.52 0.6395 0.9896 2125489 Peakdale2_000151 Cn1cc(cn1)c2ccccc2NC(=O)c3ccccc3Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G20 compound treatment 2.3008 2.11 65.33 2.1397 1.97 52.61 83.3923 0.9942 2125490 Peakdale2_000152 Cc1nc(NCc2ccco2)cc(n1)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G21 compound treatment 0.2014 0.0131 0.41 0.1793 0.0124 0.33 0.5207 0.995 2125491 Peakdale2_000153 Cn1cc(cn1)c2ccccc2NC(=O)Cc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G22 compound treatment 0.2259 0.0376 1.16 0.1804 0.0135 0.36 1.0772 0.8849 2125492 Peakdale2_000154 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G23 mock treatment 0.2054 0.0171 0.53 0.1747 0.00783 0.21 0.5214 0.9173 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 G24 mock treatment 0.1949 0.0066 0.2 0.1898 0.0229 0.61 0.5765 0.8946 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H01 compound treatment 0.1917 0.0034 0.11 0.1671 2.25E-4 0.01 0.0785 0.7463 2125493 Peakdale2_000155 Cn1cc(cn1)c2cnc3ccccc3n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H02 compound treatment 0.2035 0.0152 0.47 0.1809 0.014 0.37 0.5968 0.9936 2125494 Peakdale2_000156 C=CCNc1cc(nc(n1)c2ccccc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H03 compound treatment 0.3218 0.133 4.13 0.2079 0.041 1.09 3.6927 0.8646 2125495 Peakdale2_000157 Cn1cc(cn1)c2ccncn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H04 compound treatment 0.1544 -0.0339 -1.05 0.141 -0.0259 -0.69 -1.2292 -0.9794 2125496 Peakdale2_000158 CCN(CC)c1cc(nc(n1)c2cccnc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H05 compound treatment 0.2426 0.0543 1.68 0.1892 0.0223 0.6 1.6083 0.9027 2125497 Peakdale2_000159 Cn1cc(cn1)c2ccc(cn2)C(=O)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H06 compound treatment 0.2337 0.0454 1.4 0.1947 0.0278 0.74 1.5173 0.9556 2125498 Peakdale2_000160 C1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H07 compound treatment 0.1522 -0.0361 -1.12 0.1499 -0.017 -0.45 -1.1095 -0.921 2125499 Peakdale2_000161 O=C(NC1CC1)c2ccc(nc2)c3cnn(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H08 compound treatment 0.2154 0.0271 0.84 0.1761 0.00923 0.25 0.7665 0.8776 2125500 Peakdale2_000162 COCCNc1cc(nc(C)n1)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H09 compound treatment 0.2526 0.0643 1.99 0.239 0.0721 1.92 2.7659 0.9999 2125501 Peakdale2_000163 CN(Cc1ccccc1)C(=O)c2ccc(nc2)c3cnn(c3)c4ccc(F)cc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H10 compound treatment 0.451 0.263 8.12 0.2752 0.108 2.89 7.7869 0.9031 2125502 Peakdale2_000164 Cc1nc(NCc2ccco2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H11 compound treatment 0.2474 0.0591 1.83 0.1937 0.0268 0.72 1.7981 0.9162 2125503 Peakdale2_000165 Cc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)NCc4ccc(Cl)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H12 compound treatment 0.1348 -0.0535 -1.65 0.1375 -0.0294 -0.78 -1.7238 -0.9417 2125504 Peakdale2_000166 CCN(CC)c1cc(nc(n1)c2ccccc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H13 compound treatment 0.2222 0.0339 1.05 0.1791 0.0122 0.33 0.9717 0.8852 2125505 Peakdale2_000167 C1CN(CCO1)c2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H14 compound treatment 1.4524 1.26 39.09 0.7564 0.59 15.72 38.7578 0.9199 2125506 Peakdale2_000168 Clc1ccc(CNc2cc(nc(n2)c3ccccc3)c4ccncc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H15 compound treatment 0.1182 -0.0701 -2.17 0.1176 -0.0493 -1.31 -2.462 -0.9712 2125507 Peakdale2_000169 CCN(CC)c1cc(nc(n1)c2ccncc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H16 compound treatment 0.2858 0.0975 3.02 0.2066 0.0397 1.06 2.881 0.9015 2125508 Peakdale2_000170 C1CC1Nc2cc(nc(n2)c3cccnc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H17 compound treatment 0.2707 0.0824 2.55 0.1617 -0.00517 -0.14 1.7042 0.6678 2125509 Peakdale2_000171 CC(Nc1cc(nc(n1)c2ccncc2)c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H18 compound treatment 0.2144 0.0261 0.81 0.1788 0.0119 0.32 0.7955 0.9171 2125510 Peakdale2_000172 C1CC1Nc2cc(nc(n2)c3ccncc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H19 compound treatment 0.1821 -0.0062 -0.19 0.1464 -0.0205 -0.55 -0.5217 -0.9015 2125511 Peakdale2_000173 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H20 compound treatment 0.193 0.0047 0.15 0.1485 -0.0184 -0.49 -0.2438 -0.477 2125512 Peakdale2_000174 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H21 compound treatment 0.1909 0.0026 0.08 0.1414 -0.0255 -0.68 -0.4236 -0.6192 2125513 Peakdale2_000175 Cc1nc(NCCc2ccccc2)cc(n1)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H22 compound treatment 0.2763 0.088 2.72 0.2313 0.0644 1.72 3.139 0.9754 2125514 Peakdale2_000176 Cc1nc(NCc2ccco2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H23 mock treatment 0.1974 0.0091 0.28 0.179 0.0121 0.32 0.4275 0.9976 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 H24 mock treatment 0.1963 0.008 0.25 0.1665 -3.75E-4 -0.01 0.1678 0.678 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I01 compound treatment 0.1763 -0.012 -0.37 0.1423 -0.0246 -0.66 -0.7258 -0.9638 2125515 Peakdale2_000177 Cc1cnc(CNc2ncc(cn2)c3cccs3)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I02 compound treatment 0.2113 0.023 0.71 0.1918 0.0249 0.66 0.9728 0.9994 2125516 Peakdale2_000178 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3cncc(Br)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I03 compound treatment 0.2011 0.0128 0.4 0.1537 -0.0132 -0.35 0.0314 0.0594 2125517 Peakdale2_000179 C1COC2(CCN(CC2)c3ncc(cn3)c4cccs4)O1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I04 compound treatment 0.1931 0.0048 0.15 0.1536 -0.0133 -0.35 -0.1454 -0.3789 2125518 Peakdale2_000180 Fc1ccc(cc1)c2cnc(nc2)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I05 compound treatment 0.1566 -0.0317 -0.98 0.1386 -0.0283 -0.75 -1.2264 -0.9916 2125519 Peakdale2_000181 Clc1ccc(cc1)c2cnc(nc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I06 compound treatment 0.1948 0.0065 0.2 0.1483 -0.0186 -0.5 -0.2082 -0.3895 2125520 Peakdale2_000182 Fc1ccc(cc1)c2cnc(NCC=C)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I07 compound treatment 0.1983 0.01 0.31 0.1593 -0.00758 -0.2 0.0758 0.2052 2125521 Peakdale2_000183 CN(Cc1ccccc1)c2ncc(cn2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I08 compound treatment 0.1702 -0.0181 -0.56 0.1772 0.0103 0.28 -0.2012 -0.3225 2125522 Peakdale2_000184 C(Cc1ccccc1)Nc2ncc(cn2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I09 compound treatment 0.1955 0.0072 0.22 0.1718 0.00493 0.13 0.2502 0.9683 2125523 Peakdale2_000185 CN1CCN(CC1)c2ncc(cn2)c3ccc(C)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I10 compound treatment 0.3105 0.122 3.78 0.2519 0.085 2.27 4.2753 0.9701 2125524 Peakdale2_000186 C1CC1Nc2ncc(cn2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I11 compound treatment 0.2457 0.0574 1.77 0.2069 0.04 1.07 2.0098 0.9704 2125525 Peakdale2_000187 Cc1ccc(cc1)c2cnc(NCc3ccco3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I12 compound treatment 1.6455 1.46 45.06 0.8493 0.682 18.2 44.732 0.9204 2125526 Peakdale2_000188 Cc1nc(NCc2ccncc2)cc(n1)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I13 compound treatment 0.1578 -0.0305 -0.94 0.1613 -0.00558 -0.15 -0.7721 -0.8086 2125527 Peakdale2_000189 C(Cc1ccccc1)Nc2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I14 compound treatment 1.192 1.0 31.04 1.3254 1.16 30.89 43.7922 1.0 2125528 Peakdale2_000190 Cc1nc(cc(n1)c2cncc(c2)c3ccccc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I15 compound treatment 0.204 0.0157 0.49 0.1708 0.00393 0.1 0.4173 0.8403 2125529 Peakdale2_000191 Clc1ccc(CNc2ncc(cn2)c3cccs3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I16 compound treatment 0.5447 0.356 11.02 0.3354 0.169 4.49 10.971 0.9217 2125530 Peakdale2_000192 Cc1nc(NCC=C)cc(n1)c2cncc(c2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I17 compound treatment 0.2086 0.0203 0.63 0.1849 0.018 0.48 0.7837 0.9913 2125531 Peakdale2_000193 Clc1ccc(cc1)c2cnc(NC3CC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I18 compound treatment 0.4444 0.256 7.92 0.4124 0.246 6.55 10.2295 0.9955 2125532 Peakdale2_000194 Cc1nc(cc(n1)c2cncc(c2)c3ccc(F)cc3)N4CCC(O)CC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I19 compound treatment 0.2375 0.0492 1.52 0.1721 0.00523 0.14 1.1743 0.7686 2125533 Peakdale2_000195 Cn1cc(cn1)c2ccccc2NC(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I20 compound treatment 1.7877 1.6 49.46 2.4991 2.33 62.19 78.9488 0.9936 2125534 Peakdale2_000196 Cc1nc(NCc2ccco2)cc(n1)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I21 compound treatment 0.1476 -0.0407 -1.26 0.1323 -0.0346 -0.92 -1.542 -0.9883 2125535 Peakdale2_000197 Cn1cc(cn1)c2ccccc2NC(=O)C(c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I22 compound treatment 0.2223 0.034 1.05 0.2088 0.0419 1.12 1.5339 0.9995 2125536 Peakdale2_000198 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I23 mock treatment 0.1966 0.0083 0.26 0.187 0.0201 0.54 0.5609 0.943 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 I24 mock treatment 0.2025 0.0142 0.44 0.1777 0.0108 0.29 0.5146 0.9793 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J01 compound treatment 0.2012 0.0129 0.4 0.1771 0.0102 0.27 0.4748 0.9828 2125537 Peakdale2_000199 Cn1cc(cn1)c2ccnc3ccccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J02 compound treatment 0.1843 -0.004 -0.12 0.1693 0.00243 0.06 -0.0418 -0.2994 2125538 Peakdale2_000200 CN1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J03 compound treatment 0.3664 0.178 5.51 0.225 0.0581 1.55 4.9904 0.8722 2125539 Peakdale2_000201 OCCn1cc(cn1)c2ccncn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J04 compound treatment 0.2411 0.0528 1.63 0.2032 0.0363 0.97 1.8394 0.9689 2125540 Peakdale2_000202 C1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J05 compound treatment 0.2067 0.0184 0.57 0.172 0.00512 0.14 0.4989 0.8527 2123428 Peakdale2_000203 O=C(NCCc1ccccc1)c2ccc(CCN3CCCC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J06 compound treatment 0.2543 0.066 2.04 0.21 0.0431 1.15 2.2563 0.9632 2125541 Peakdale2_000204 CN(Cc1ccccc1)c2cc(nc(n2)c3ccncc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J07 compound treatment 0.2541 0.0658 2.03 0.1776 0.0107 0.29 1.641 0.7986 2123503 Peakdale2_000205 CCCN1CCC(CC1)N(C(=O)CC)c2ccc3[nH]c(cc3c2)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J08 compound treatment 0.1884 9.69E-5 0.0 0.1583 -0.00857 -0.23 -0.1596 -0.6978 2125542 Peakdale2_000206 CCN(CC)c1cc(nc(C)n1)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J09 compound treatment 0.2017 0.0134 0.41 0.1501 -0.0168 -0.45 -0.0233 -0.0383 2125543 Peakdale2_000207 Fc1ccc(c(F)c1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J10 compound treatment 0.1743 -0.014 -0.43 0.1312 -0.0357 -0.95 -0.9789 -0.9365 2125544 Peakdale2_000208 Cc1nc(cc(n1)c2ccncc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J11 compound treatment 0.2106 0.0223 0.69 0.1674 5.25E-4 0.01 0.4975 0.7213 2125545 Peakdale2_000209 Cc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)NC4CC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J12 compound treatment 0.2507 0.0624 1.93 0.1599 -0.00698 -0.19 1.2329 0.636 2125546 Peakdale2_000210 C1CN(CCO1)c2cc(nc(n2)c3ccccc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J13 compound treatment 0.1629 -0.0254 -0.79 0.1279 -0.039 -1.04 -1.2904 -0.9905 2125547 Peakdale2_000211 C1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J14 compound treatment 0.1483 -0.04 -1.24 0.137 -0.0299 -0.8 -1.4381 -0.9773 2125548 Peakdale2_000212 C1CC1Nc2cc(nc(n2)c3ccccc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J15 compound treatment 0.2392 0.0509 1.57 0.2025 0.0356 0.95 1.7847 0.9708 2125549 Peakdale2_000213 C1CN(CCO1)c2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J16 compound treatment 0.1941 0.0058 0.18 0.1797 0.0128 0.34 0.3686 0.9546 2125550 Peakdale2_000214 CCN(CC)c1cc(nc(n1)c2ccncc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J17 compound treatment 0.1425 -0.0458 -1.42 0.1491 -0.0178 -0.47 -1.3367 -0.8949 2125551 Peakdale2_000215 C1CC1Nc2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J18 compound treatment 0.1977 0.0094 0.29 0.1504 -0.0165 -0.44 -0.1052 -0.1996 2125552 Peakdale2_000216 CN(C)CCNc1cc(nc(C)n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J19 compound treatment 0.2185 0.0302 0.93 0.1862 0.0193 0.52 1.0247 0.9607 2125553 Peakdale2_000217 Cc1nc(NCCCO)cc(n1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J20 compound treatment 0.1698 -0.0185 -0.57 0.1319 -0.035 -0.93 -1.0641 -0.9725 2125554 Peakdale2_000218 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J21 compound treatment 0.2003 0.012 0.37 0.1543 -0.0126 -0.34 0.0252 0.0505 2125555 Peakdale2_000219 CC(Nc1cc(nc(C)n1)c2cccnc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J22 compound treatment 0.2039 0.0156 0.48 0.1689 0.00202 0.05 0.3792 0.7814 2125556 Peakdale2_000220 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J23 mock treatment 0.1976 0.0093 0.29 0.17 0.00313 0.08 0.2622 0.876 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 J24 mock treatment 0.2046 0.0163 0.5 0.1618 -0.00507 -0.14 0.2607 0.4995 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K01 compound treatment 0.2133 0.025 0.77 0.166 -8.75E-4 -0.02 0.5301 0.6855 2125557 Peakdale2_000221 Cc1cnc(CNc2ncc(cn2)c3cc4ccccc4s3)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K02 compound treatment 0.2069 0.0186 0.58 0.1726 0.00573 0.15 0.5146 0.8649 2125558 Peakdale2_000222 Cc1nc(NC2CCCCC2)cc(n1)c3cncc(Br)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K03 compound treatment 0.1601 -0.0282 -0.87 0.1443 -0.0226 -0.6 -1.0424 -0.9836 2125559 Peakdale2_000223 CCN(CC)c1ncc(cn1)c2ccc(C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K04 compound treatment 0.1478 -0.0405 -1.25 0.1436 -0.0233 -0.62 -1.3245 -0.9475 2125560 Peakdale2_000224 CCN(CC)c1ncc(cn1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K05 compound treatment 0.1985 0.0102 0.32 0.1508 -0.0161 -0.43 -0.0801 -0.1506 2125561 Peakdale2_000225 C1CN(CCO1)c2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K06 compound treatment 0.196 0.0077 0.24 0.1651 -0.00178 -0.05 0.1348 0.5556 2125562 Peakdale2_000226 CN1CCN(CC1)c2ncc(cn2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K07 compound treatment 0.1675 -0.0208 -0.64 0.1444 -0.0225 -0.6 -0.8787 -0.9994 2125563 Peakdale2_000227 OCCCNc1ncc(cn1)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K08 compound treatment 0.2417 0.0534 1.65 0.1667 -1.75E-4 0.0 1.1643 0.7051 2125564 Peakdale2_000228 Fc1ccc(cc1)c2cnc(nc2)N3CCN(CC3)c4ccccn4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K09 compound treatment 0.1584 -0.0299 -0.92 0.1495 -0.0174 -0.46 -0.9815 -0.9489 2125565 Peakdale2_000229 Cc1ccc(cc1)c2cnc(nc2)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K10 compound treatment 0.3636 0.175 5.42 0.3697 0.203 5.41 7.6576 1.0 2125566 Peakdale2_000230 Fc1ccc(cc1)c2cnc(NCCc3c[nH]c4ccccc34)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K11 compound treatment 0.215 0.0267 0.83 0.1693 0.00243 0.06 0.6295 0.7602 2125567 Peakdale2_000231 COc1ccc(cc1)c2cnc(NCc3ccco3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K12 compound treatment 1.1444 0.956 29.57 0.4776 0.311 8.29 26.7659 0.8717 2125568 Peakdale2_000232 Cc1nc(NCc2ccncc2)cc(n1)c3cncc(c3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K13 compound treatment 0.2033 0.015 0.46 0.1612 -0.00567 -0.15 0.2209 0.4529 2125569 Peakdale2_000233 C(Cc1ccccc1)Nc2ncc(cn2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K14 compound treatment 0.2683 0.08 2.47 0.2027 0.0358 0.96 2.4248 0.9144 2125570 Peakdale2_000234 Cc1nc(cc(n1)c2cncc(c2)c3ccc(F)cc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K15 compound treatment 0.2065 0.0182 0.56 0.221 0.0541 1.44 1.4185 0.9157 2125571 Peakdale2_000235 Cc1ccc(cc1)c2cnc(NC3CCCCC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K16 compound treatment 2.0638 1.88 58.0 1.7612 1.59 42.51 71.0731 0.9883 2125572 Peakdale2_000236 Cc1nc(NCC=C)cc(n1)c2cncc(c2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K17 compound treatment 0.2399 0.0516 1.6 0.2019 0.035 0.93 1.7887 0.9675 2122941 Peakdale2_000237 O=C(NCCN1CCOCC1)c2ccc3cc[nH]c3c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K18 compound treatment 0.3322 0.144 4.45 0.2892 0.122 3.26 5.4531 0.9883 2125573 Peakdale2_000238 Cc1ccc(cc1)c2cncc(c2)c3cc(NCc4ccccc4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K19 compound treatment 0.2221 0.0338 1.05 0.1783 0.0114 0.3 0.9545 0.8767 2125574 Peakdale2_000239 CC(=O)Nc1ccccc1c2cnn(C)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K20 compound treatment 1.8981 1.71 52.88 2.5452 2.38 63.42 82.2322 0.9959 2125575 Peakdale2_000240 CC(Nc1cc(nc(C)n1)c2cncc(c2)c3ccc(C)cc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K21 compound treatment 0.1878 -5.03E-4 -0.02 0.1563 -0.0106 -0.28 -0.2104 -0.745 2125576 Peakdale2_000241 Cn1cc(cn1)c2ccccc2NC(=O)Nc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K22 compound treatment 0.2036 0.0153 0.47 0.1605 -0.00637 -0.17 0.2143 0.4263 2125577 Peakdale2_000242 Cc1ccc(cc1)c2cncc(c2)c3cc(NC4CC4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K23 mock treatment 0.1876 -7.03E-4 -0.02 0.1567 -0.0102 -0.27 -0.2072 -0.7613 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 K24 mock treatment 0.1878 -5.03E-4 -0.02 0.1659 -9.75E-4 -0.03 -0.0294 -0.9699 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L01 compound treatment 0.1985 0.0102 0.32 0.1758 0.00893 0.24 0.3913 0.9904 2125578 Peakdale2_000243 OCCn1cc(cn1)c2ccnc3ccccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L02 compound treatment 0.1786 -0.0097 -0.3 0.1633 -0.00357 -0.1 -0.2796 -0.888 2125579 Peakdale2_000244 OC1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L03 compound treatment 0.3874 0.199 6.16 0.4403 0.273 7.29 9.5092 0.9965 2125580 Peakdale2_000245 Clc1ccc(cc1)c2cnn(Cc3ccccc3)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L04 compound treatment 0.2671 0.0788 2.44 0.1839 0.017 0.45 2.0441 0.8247 2125581 Peakdale2_000246 CN(Cc1ccccc1)c2cc(nc(n2)c3cccnc3)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L05 compound treatment 0.2281 0.0398 1.23 0.1891 0.0222 0.59 1.2893 0.9439 2125582 Peakdale2_000247 Cn1cc(cn1)c2ccc(cn2)C(=O)NCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L06 compound treatment 0.22 0.0317 0.98 0.1843 0.0174 0.46 1.0217 0.9418 2125583 Peakdale2_000248 C=CCNc1cc(nc(n1)c2ccncc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L07 compound treatment 0.2239 0.0356 1.1 0.2315 0.0646 1.72 1.9969 0.9766 2125584 Peakdale2_000249 CN(Cc1ccccc1)C(=O)c2ccc(nc2)c3cnn(c3)c4ccc(Cl)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L08 compound treatment 0.1885 1.97E-4 0.01 0.1587 -0.00817 -0.22 -0.1498 -0.6871 2125585 Peakdale2_000250 Cc1nc(cc(n1)c2ccncc2)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L09 compound treatment 0.1458 -0.0425 -1.31 0.1494 -0.0175 -0.47 -1.2589 -0.9027 2125586 Peakdale2_000251 Fc1ccc(c(F)c1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L10 compound treatment 0.1451 -0.0432 -1.34 0.137 -0.0299 -0.8 -1.508 -0.9695 2125587 Peakdale2_000252 Cc1nc(NCCc2ccccc2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L11 compound treatment 0.1753 -0.013 -0.4 0.1492 -0.0177 -0.47 -0.6176 -0.9969 2125588 Peakdale2_000253 CN(Cc1ccccc1)C(=O)c2ccc(nc2)c3cnn(c3)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L12 compound treatment 0.2245 0.0362 1.12 0.1845 0.0176 0.47 1.1238 0.9257 2125589 Peakdale2_000254 C1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L13 compound treatment 0.195 0.0067 0.21 0.1514 -0.0155 -0.41 -0.1453 -0.3148 2125590 Peakdale2_000255 CN(Cc1ccccc1)c2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L14 compound treatment 0.1767 -0.0116 -0.36 0.165 -0.00187 -0.05 -0.2891 -0.7979 2125591 Peakdale2_000256 CCN(CC)c1cc(nc(n1)c2cccnc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L15 compound treatment 0.23 0.0417 1.29 0.1887 0.0218 0.58 1.3233 0.9354 2125592 Peakdale2_000257 C1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L16 compound treatment 0.2576 0.0693 2.14 0.1816 0.0147 0.39 1.793 0.823 2125593 Peakdale2_000258 C1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L17 compound treatment 0.2128 0.0245 0.76 0.1969 0.03 0.8 1.1018 0.9996 2125594 Peakdale2_000259 CN(C)CCNc1cc(nc(C)n1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L18 compound treatment 0.1557 -0.0326 -1.01 0.1406 -0.0263 -0.7 -1.2084 -0.9842 2125595 Peakdale2_000260 Cc1nc(NCCC#N)cc(n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L19 compound treatment 0.2306 0.0423 1.31 0.1742 0.00732 0.2 1.063 0.8038 2125596 Peakdale2_000261 Cc1nc(NCC=C)cc(n1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L20 compound treatment 0.1834 -0.0049 -0.15 0.1403 -0.0266 -0.71 -0.6083 -0.8394 2125597 Peakdale2_000262 CN(Cc1ccccc1)c2cc(nc(C)n2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L21 compound treatment 0.1854 -0.0029 -0.09 0.142 -0.0249 -0.66 -0.5325 -0.7956 2125598 Peakdale2_000263 Cc1nc(NC2CCCCC2)cc(n1)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L22 compound treatment 0.1306 -0.0577 -1.78 0.1169 -0.05 -1.33 -2.2041 -0.9897 2125599 Peakdale2_000264 Cc1nc(NCCc2ccccc2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L23 mock treatment 0.192 0.0037 0.11 0.158 -0.00887 -0.24 -0.0865 -0.3291 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 L24 mock treatment 0.1758 -0.0125 -0.39 0.15 -0.0169 -0.45 -0.5916 -0.9971 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M01 compound treatment 0.1655 -0.0228 -0.71 0.1779 0.011 0.29 -0.2908 -0.3806 2125600 Peakdale2_000265 COCCNc1ncc(cn1)c2ccc(C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M02 compound treatment 2.335 2.15 66.39 2.1269 1.96 52.26 83.8988 0.993 2125601 Peakdale2_000266 Cc1nc(NCCc2c[nH]c3ccccc23)cc(n1)c4cncc(Br)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M03 compound treatment 0.1359 -0.0524 -1.62 0.1569 -0.00997 -0.27 -1.334 -0.8123 2125602 Peakdale2_000267 CCN(CC)c1ncc(cn1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M04 compound treatment 0.2086 0.0203 0.63 0.1748 0.00793 0.21 0.5933 0.8958 2125603 Peakdale2_000268 Fc1ccc(cc1)c2cnc(NCc3ccncc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M05 compound treatment 0.2534 0.0651 2.01 0.1892 0.0223 0.6 1.8444 0.8786 2125604 Peakdale2_000269 C1CN(CCO1)c2ncc(cn2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M06 compound treatment 0.2113 0.023 0.71 0.1788 0.0119 0.32 0.7277 0.9341 2125605 Peakdale2_000270 Fc1ccc(cc1)c2cnc(NCc3ccccc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M07 compound treatment 0.1698 -0.0185 -0.57 0.1578 -0.00907 -0.24 -0.5757 -0.9267 2125606 Peakdale2_000271 OCCCNc1ncc(cn1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M08 compound treatment 0.2314 0.0431 1.33 0.1929 0.026 0.69 1.4331 0.9537 2125607 Peakdale2_000272 C1CN(CCN1c2ccccn2)c3ncc(cn3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M09 compound treatment 0.1611 -0.0272 -0.84 0.1486 -0.0183 -0.49 -0.9394 -0.9663 2125608 Peakdale2_000273 COc1ccc(cc1)c2cnc(nc2)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M10 compound treatment 2.3497 2.16 66.84 2.1099 1.94 51.81 83.8997 0.9921 2125609 Peakdale2_000274 CCN(CC)c1cc(nc(C)n1)c2cncc(c2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M11 compound treatment 0.2089 0.0206 0.64 0.2043 0.0374 1.0 1.1561 0.9765 2125610 Peakdale2_000275 Clc1ccc(cc1)c2cnc(NCc3ccco3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M12 compound treatment 0.1832 -0.0051 -0.16 0.1477 -0.0192 -0.51 -0.4731 -0.8842 2125611 Peakdale2_000276 Cc1ccc(cc1)c2cncc(c2)c3cc(nc(C)n3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M13 compound treatment 0.1788 -0.0095 -0.29 0.1416 -0.0253 -0.67 -0.6844 -0.9308 2125612 Peakdale2_000277 Cc1ccc(cc1)c2cnc(nc2)N3CCN(CC3)c4ccccn4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M14 compound treatment 2.1412 1.95 60.39 2.4136 2.25 59.91 85.0667 1.0 2125613 Peakdale2_000278 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cncc(c3)c4ccc(C)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M15 compound treatment 0.2015 0.0132 0.41 0.1901 0.0232 0.62 0.7265 0.9795 2125614 Peakdale2_000279 Clc1ccc(cc1)c2cnc(NC3CCCCC3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M16 compound treatment 0.1676 -0.0207 -0.64 0.1606 -0.00628 -0.17 -0.571 -0.8629 2125615 Peakdale2_000280 CN1CCN(CC1)c2cc(nc(C)n2)c3cncc(c3)c4ccc(C)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M17 compound treatment 0.293 0.105 3.24 0.3832 0.216 5.77 6.3683 0.9627 2125616 Peakdale2_000281 Clc1ccc(cc1)c2cnc(NCCc3c[nH]c4ccccc34)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M18 compound treatment 0.2029 0.0146 0.45 0.1829 0.016 0.43 0.6213 0.9996 2125617 Peakdale2_000282 Cc1nc(NCc2ccccc2)cc(n1)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M19 compound treatment 0.1648 -0.0235 -0.73 0.1483 -0.0186 -0.5 -0.8642 -0.9825 2125618 Peakdale2_000283 Cn1cc(cn1)c2ccccc2NC(=O)/C=C/c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M20 compound treatment 2.4456 2.26 69.81 2.4616 2.29 61.19 92.6282 0.9978 2125619 Peakdale2_000284 CC(Nc1cc(nc(C)n1)c2cncc(c2)c3cccs3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M21 compound treatment 0.1989 0.0106 0.33 0.163 -0.00387 -0.1 0.1587 0.4617 2125620 Peakdale2_000285 Cn1cc(cn1)c2ccccc2NC(=O)Nc3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M22 compound treatment 0.2108 0.0225 0.7 0.1675 6.25E-4 0.02 0.5037 0.7238 2125621 Peakdale2_000286 COc1ccc(cc1)c2cncc(c2)c3cc(NC4CC4)nc(C)n3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M23 mock treatment 0.1788 -0.0095 -0.29 0.1626 -0.00428 -0.11 -0.2884 -0.915 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 M24 mock treatment 0.1886 2.97E-4 0.01 0.1728 0.00593 0.16 0.1182 0.7469 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N01 compound treatment 0.2029 0.0146 0.45 0.1739 0.00703 0.19 0.4516 0.9241 2125622 Peakdale2_000287 Cn1cc(cn1)c2cnccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N02 compound treatment 0.2 0.0117 0.36 0.17 0.00313 0.08 0.3147 0.8478 2125623 Peakdale2_000288 C(Nc1cc(nc(n1)c2ccccc2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N03 compound treatment 0.1563 -0.032 -0.99 0.1357 -0.0312 -0.83 -1.2876 -0.9962 2125624 Peakdale2_000289 Cn1cc(cn1)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N04 compound treatment 0.1626 -0.0257 -0.79 0.154 -0.0129 -0.34 -0.8048 -0.9295 2125625 Peakdale2_000290 C=CCNc1cc(nc(n1)c2cccnc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N05 compound treatment 0.1581 -0.0302 -0.93 0.1492 -0.0177 -0.47 -0.9937 -0.9498 2125626 Peakdale2_000291 Cn1cc(cn1)c2ccc(cn2)C(=O)NCc3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N06 compound treatment 0.2265 0.0382 1.18 0.1389 -0.028 -0.75 0.3078 0.2203 2125627 Peakdale2_000292 C(Nc1cc(nc(n1)c2ccncc2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N07 compound treatment 0.1885 1.97E-4 0.01 0.1685 0.00163 0.04 0.0349 0.7986 2125628 Peakdale2_000293 Clc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N08 compound treatment 0.1622 -0.0261 -0.81 0.1351 -0.0318 -0.85 -1.1699 -0.9997 2125629 Peakdale2_000294 Cc1nc(cc(n1)c2ccncc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N09 compound treatment 0.143 -0.0453 -1.4 0.134 -0.0329 -0.88 -1.6105 -0.9745 2125630 Peakdale2_000295 Fc1ccc(c(F)c1)n2cc(cn2)c3ccc(cn3)C(=O)NCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N10 compound treatment 0.1659 -0.0224 -0.69 0.1508 -0.0161 -0.43 -0.793 -0.9734 2125631 Peakdale2_000296 CC(Nc1cc(nc(C)n1)c2ccncc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N11 compound treatment 0.207 0.0187 0.58 0.1635 -0.00337 -0.09 0.3452 0.5899 2124205 Peakdale2_000297 CCN1Cc2ccccc2-n3cccc3C1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N12 compound treatment 0.1868 -0.0015 -0.05 0.1466 -0.0203 -0.54 -0.4152 -0.7651 2125632 Peakdale2_000298 CN(Cc1ccccc1)c2cc(nc(n2)c3ccccc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N13 compound treatment 0.1539 -0.0344 -1.06 0.135 -0.0319 -0.85 -1.3533 -0.9938 2125633 Peakdale2_000299 C=CCNc1cc(nc(n1)c2cccnc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N14 compound treatment 0.2116 0.0233 0.72 0.1823 0.0154 0.41 0.8003 0.9647 2125634 Peakdale2_000300 C1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N15 compound treatment 0.1442 -0.0441 -1.36 0.1337 -0.0332 -0.88 -1.5899 -0.978 2125635 Peakdale2_000301 CN(Cc1ccccc1)c2cc(nc(n2)c3ccncc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N16 compound treatment 0.208 0.0197 0.61 0.1852 0.0183 0.49 0.7762 0.994 2125636 Peakdale2_000302 CN(Cc1ccccc1)c2cc(nc(n2)c3ccncc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N17 compound treatment 0.1785 -0.0098 -0.3 0.1616 -0.00528 -0.14 -0.3138 -0.939 2125637 Peakdale2_000303 COCCNc1cc(nc(C)n1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N18 compound treatment 0.181 -0.0073 -0.23 0.1482 -0.0187 -0.5 -0.5118 -0.936 2125638 Peakdale2_000304 Cc1cnc(CNc2cc(nc(C)n2)c3ccc(F)cc3)nc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N19 compound treatment 0.1975 0.0092 0.28 0.1734 0.00653 0.17 0.3241 0.9722 2125639 Peakdale2_000305 CN1CCN(CC1)c2cc(nc(C)n2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N20 compound treatment 0.1623 -0.026 -0.8 0.1471 -0.0198 -0.53 -0.9415 -0.9791 2125640 Peakdale2_000306 Cc1nc(NCCCO)cc(n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N21 compound treatment 0.2014 0.0131 0.41 0.1719 0.00503 0.13 0.3811 0.8934 2125641 Peakdale2_000307 Cc1nc(NC2CC2)cc(n1)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N22 compound treatment 0.1825 -0.0058 -0.18 0.1538 -0.0131 -0.35 -0.3734 -0.9523 2125642 Peakdale2_000308 Cc1nc(cc(n1)c2ccc(F)cc2)N3CCN(CC3)c4ccccn4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N23 mock treatment 0.1707 -0.0176 -0.54 0.1607 -0.00617 -0.16 -0.5014 -0.8815 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 N24 mock treatment 0.1751 -0.0132 -0.41 0.1532 -0.0137 -0.36 -0.5466 -0.9984 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O01 compound treatment 0.1729 -0.0154 -0.48 0.144 -0.0229 -0.61 -0.7681 -0.9925 2125643 Peakdale2_000309 COCCNc1ncc(cn1)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O02 compound treatment 0.2043 0.016 0.49 0.1691 0.00223 0.06 0.3918 0.7863 2123203 Peakdale2_000310 CN1CCN(CC1)C2c3cccn3-c4ccccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O03 compound treatment 0.1784 -0.0099 -0.31 0.1538 -0.0131 -0.35 -0.4631 -0.9979 2125644 Peakdale2_000311 Cc1ccc(cc1)c2cnc(NCc3ccncc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O04 compound treatment 0.1867 -0.0016 -0.05 0.1303 -0.0366 -0.98 -0.7247 -0.7421 2125645 Peakdale2_000312 C(Nc1ncc(cn1)c2ccccc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O05 compound treatment 0.2067 0.0184 0.57 0.1503 -0.0166 -0.44 0.0898 0.1246 2125646 Peakdale2_000313 Cc1ccc(cc1)c2cnc(nc2)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O06 compound treatment 0.2407 0.0524 1.62 0.1444 -0.0225 -0.6 0.722 0.4179 2125647 Peakdale2_000314 C(Nc1ncc(cn1)c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O07 compound treatment 0.1572 -0.0311 -0.96 0.1609 -0.00598 -0.16 -0.7928 -0.8132 2125648 Peakdale2_000315 OCCCNc1ncc(cn1)c2cc3ccccc3s2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O08 compound treatment 0.2308 0.0425 1.31 0.1588 -0.00808 -0.22 0.777 0.5835 2125649 Peakdale2_000316 Fc1ccc(cc1)c2cnc(NCc3ccc(Cl)cc3)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O09 compound treatment 0.1924 0.0041 0.13 0.1533 -0.0136 -0.36 -0.1664 -0.4338 2125650 Peakdale2_000317 OC1CCN(CC1)c2ncc(cn2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O10 compound treatment 0.3759 0.188 5.8 0.1792 0.0123 0.33 4.3346 0.746 2125651 Peakdale2_000318 CCN(CC)c1cc(nc(C)n1)c2cncc(c2)c3cc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O11 compound treatment 0.1761 -0.0122 -0.38 0.1454 -0.0215 -0.57 -0.6718 -0.9795 2125652 Peakdale2_000319 C(Nc1ncc(cn1)c2cccs2)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O12 compound treatment 0.3728 0.184 5.71 0.1597 -0.00717 -0.19 3.8991 0.683 2125653 Peakdale2_000320 Cc1nc(cc(n1)c2cncc(c2)c3cccs3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O13 compound treatment 0.3261 0.138 4.26 0.2656 0.0987 2.63 4.8747 0.9732 2125654 Peakdale2_000321 CC(Nc1ncc(cn1)c2ccc(C)cc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O14 compound treatment 1.5222 1.33 41.25 1.1658 0.999 26.64 48.0035 0.9776 2125655 Peakdale2_000322 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O15 compound treatment 0.1726 -0.0157 -0.49 0.2089 0.042 1.12 0.449 0.3676 2125656 Peakdale2_000323 C1CCC(CC1)Nc2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O16 compound treatment 0.1499 -0.0384 -1.19 0.1234 -0.0435 -1.16 -1.6595 -0.9999 2125657 Peakdale2_000324 CN1CCN(CC1)c2cc(nc(C)n2)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O17 compound treatment 0.1619 -0.0264 -0.82 0.1527 -0.0142 -0.38 -0.8446 -0.9387 2125658 Peakdale2_000325 CCNC(=O)Nc1ccccc1c2cnn(c2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O18 compound treatment 0.6065 0.418 12.93 0.3984 0.232 6.17 13.5102 0.9427 2125659 Peakdale2_000326 Cc1nc(NCc2ccccc2)cc(n1)c3cncc(c3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O19 compound treatment 0.1805 -0.0078 -0.24 0.1472 -0.0197 -0.52 -0.5416 -0.9379 2125660 Peakdale2_000327 Cn1cc(cn1)c2ccccc2NC(=O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O20 compound treatment 0.1913 0.003 0.09 0.1465 -0.0204 -0.54 -0.3186 -0.5781 2125661 Peakdale2_000328 CC(Nc1cc(nc(C)n1)c2cncc(c2)c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O21 compound treatment 0.19 0.0017 0.05 0.1789 0.012 0.32 0.2638 0.812 2125662 Peakdale2_000329 Cc1cc(C)cc(NC(=O)Nc2ccccc2c3cnn(C)c3)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O22 compound treatment 0.157 -0.0313 -0.97 0.1611 -0.00577 -0.15 -0.7934 -0.8094 2125663 Peakdale2_000330 Cc1nc(NC2CC2)cc(n1)c3cncc(c3)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O23 mock treatment 0.1836 -0.0047 -0.15 0.1568 -0.0101 -0.27 -0.2928 -0.9585 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 O24 mock treatment 0.1628 -0.0255 -0.79 0.1604 -0.00648 -0.17 -0.6798 -0.842 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P01 compound treatment 0.163 -0.0253 -0.78 0.1336 -0.0333 -0.89 -1.1807 -0.998 2125664 Peakdale2_000331 COc1ccc(cc1)c2cnn(C)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P02 compound treatment 0.1914 0.0031 0.1 0.1733 0.00643 0.17 0.1889 0.9622 2125665 Peakdale2_000332 C(Nc1cc(nc(n1)c2ccccc2)c3cccnc3)c4ccco4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P03 compound treatment 0.1606 -0.0277 -0.86 0.1401 -0.0268 -0.71 -1.1106 -0.9959 2125666 Peakdale2_000333 OCCn1cc(cn1)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P04 compound treatment 0.2083 0.02 0.62 0.168 0.00113 0.03 0.4585 0.7405 2125667 Peakdale2_000334 C(Nc1cc(nc(n1)c2cccnc2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P05 compound treatment 0.1833 -0.005 -0.15 0.1349 -0.032 -0.85 -0.7123 -0.822 2125668 Peakdale2_000335 Cn1cc(cn1)c2ccc(cn2)C(=O)NC3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P06 compound treatment 0.2018 0.0135 0.42 0.1682 0.00132 0.04 0.3201 0.7642 2125669 Peakdale2_000336 CC(Nc1cc(nc(n1)c2ccncc2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P07 compound treatment 0.2009 0.0126 0.39 0.1826 0.0157 0.42 0.572 0.9993 2125670 Peakdale2_000337 Clc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)NCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P08 compound treatment 0.1821 -0.0062 -0.19 0.1446 -0.0223 -0.59 -0.5556 -0.8902 2125671 Peakdale2_000338 Cc1nc(NCCCO)cc(n1)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P09 compound treatment 0.1755 -0.0128 -0.4 0.1525 -0.0144 -0.38 -0.551 -0.9999 2125672 Peakdale2_000339 CN(Cc1ccccc1)C(=O)c2ccc(nc2)c3cnn(c3)c4ccc(C)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P10 compound treatment 0.1425 -0.0458 -1.42 0.1434 -0.0235 -0.63 -1.4442 -0.9326 2125673 Peakdale2_000340 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P11 compound treatment 0.1662 -0.0221 -0.68 0.1593 -0.00758 -0.2 -0.6262 -0.8785 2125674 Peakdale2_000341 Brc1ccc(cc1)n2cc(cn2)c3ccc(cn3)C(=O)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P12 compound treatment 0.1166 -0.0717 -2.22 0.123 -0.0439 -1.17 -2.3952 -0.9554 2125675 Peakdale2_000342 C=CCNc1cc(nc(n1)c2ccccc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P13 compound treatment 0.1553 -0.033 -1.02 0.1309 -0.036 -0.96 -1.4 -0.9995 2125676 Peakdale2_000343 CN1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P14 compound treatment 0.1834 -0.0049 -0.15 0.1851 0.0182 0.49 0.2364 0.4644 2125677 Peakdale2_000344 CN(Cc1ccccc1)c2cc(nc(n2)c3cccnc3)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P15 compound treatment 0.1426 -0.0457 -1.41 0.1505 -0.0164 -0.44 -1.3082 -0.8843 2125678 Peakdale2_000345 C=CCNc1cc(nc(n1)c2ccncc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P16 compound treatment 0.2016 0.0133 0.41 0.1709 0.00402 0.11 0.3667 0.8628 2125679 Peakdale2_000346 C=CCNc1cc(nc(n1)c2ccncc2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P17 compound treatment 0.1668 -0.0215 -0.66 0.1384 -0.0285 -0.76 -1.0071 -0.9978 2125680 Peakdale2_000347 CCN(CC)c1cc(nc(C)n1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P18 compound treatment 0.1499 -0.0384 -1.19 0.1344 -0.0325 -0.87 -1.4521 -0.988 2125681 Peakdale2_000348 COCCNc1cc(nc(C)n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P19 compound treatment 0.1569 -0.0314 -0.97 0.1421 -0.0248 -0.66 -1.1538 -0.9824 2125682 Peakdale2_000349 Cc1nc(cc(n1)c2cccnc2)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P20 compound treatment 0.1486 -0.0397 -1.23 0.1361 -0.0308 -0.82 -1.4485 -0.9808 2125683 Peakdale2_000350 Cc1nc(NCC=C)cc(n1)c2ccc(F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P21 compound treatment 0.1817 -0.0066 -0.2 0.1589 -0.00797 -0.21 -0.2948 -0.9998 2125684 Peakdale2_000351 CCN(CC)c1cc(nc(n1)c2ccccc2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P22 compound treatment 0.135 -0.0533 -1.65 0.1311 -0.0358 -0.95 -1.8401 -0.9662 2125685 Peakdale2_000352 CC(Nc1cc(nc(C)n1)c2ccc(F)cc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P23 mock treatment 0.1642 -0.0241 -0.75 0.1489 -0.018 -0.48 -0.866 -0.9772 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1305 P24 mock treatment 0.1761 -0.0122 -0.38 0.1465 -0.0204 -0.54 -0.651 -0.9841 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A01 compound treatment 0.1449 0.00318 0.1 0.1193 -0.0149 -0.4 -0.2115 -0.5166 2075074 MixCom4_000001 COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c4ccccc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A02 compound treatment 0.1291 -0.0126 -0.39 0.1282 -0.006 -0.16 -0.3891 -0.9225 2079852 MixCom4_000002 Cc1nc(NC2CCCCC2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A03 compound treatment 0.1266 -0.0151 -0.47 0.1192 -0.015 -0.4 -0.6135 -0.997 2075075 MixCom4_000003 CN1CCN(CC1)c2ccc(CNC(=O)C3=Cc4ccccc4OC3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A04 compound treatment 0.1399 -0.00182 -0.06 0.1228 -0.0114 -0.3 -0.2548 -0.824 2079853 MixCom4_000004 Fc1ccc(cc1)c2cc(NCc3ccccc3)nc(n2)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A05 compound treatment 0.1167 -0.025 -0.77 0.1222 -0.012 -0.32 -0.7734 -0.9237 2075076 MixCom4_000005 OC(CN1CCN(CC1)c2c(Cl)cncc2Cl)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A06 compound treatment 0.1183 -0.0234 -0.72 0.1296 -0.0046 -0.12 -0.5989 -0.8153 2079854 MixCom4_000006 Fc1ccc(cc1)c2cc(NCc3ccccc3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A07 compound treatment 0.1364 -0.00532 -0.16 0.1237 -0.0105 -0.28 -0.3144 -0.9679 2075077 MixCom4_000007 CCc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)N3CCN(C)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A08 compound treatment 0.1471 0.00538 0.17 0.1275 -0.0067 -0.18 -0.0087 -0.0358 2079855 MixCom4_000008 Fc1ccc(cc1)c2cc(NCC=C)nc(n2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A09 compound treatment 0.153 0.0113 0.35 0.1261 -0.0081 -0.22 0.0939 0.2288 2075078 MixCom4_000009 CC(C)S(=O)(=O)NCc1ccc(cc1)N2CCN(C)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A10 compound treatment 0.1356 -0.00612 -0.19 0.1294 -0.0048 -0.13 -0.2244 -0.9819 2079856 MixCom4_000010 Cc1cnc(CNc2cc(nc(C)n2)c3ccccc3F)nc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A11 compound treatment 0.1427 9.79E-4 0.03 0.1321 -0.0021 -0.06 -0.0182 -0.286 2075079 MixCom4_000011 OC(CNCc1csc(n1)c2cccs2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A12 compound treatment 0.1549 0.0132 0.41 0.1372 0.003 0.08 0.3447 0.83 2079857 MixCom4_000012 Cc1nc(NCCCO)cc(n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A13 compound treatment 0.1548 0.0131 0.4 0.1372 0.003 0.08 0.3425 0.8308 2075080 MixCom4_000013 O=C(CN1C(=O)c2ccccc2C1=O)N3CCC(=CC3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A14 compound treatment 0.1436 0.00188 0.06 0.1409 0.0067 0.18 0.1674 0.8912 2079858 MixCom4_000014 Cc1nc(cc(n1)c2ccccc2F)N3CCN(CC3)c4ccccn4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A15 compound treatment 0.1585 0.0168 0.52 0.1363 0.0021 0.06 0.4065 0.7788 2075081 MixCom4_000015 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A16 compound treatment 0.1438 0.00208 0.06 0.1299 -0.0043 -0.11 -0.0356 -0.2711 2079859 MixCom4_000016 Fc1ccccc1c2cc(nc(n2)c3ccccc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A17 compound treatment 0.2321 0.0904 2.79 0.1637 0.0295 0.79 2.5325 0.8722 2075082 MixCom4_000017 Cc1cc(c(C)s1)S(=O)(=O)Nc2ccc3N4CCCC4COc3c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A18 compound treatment 0.1528 0.0111 0.34 0.1452 0.011 0.29 0.4496 0.997 2079860 MixCom4_000018 Fc1ccccc1c2cc(nc(n2)c3cccnc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A19 compound treatment 0.1628 0.0211 0.65 0.1261 -0.0081 -0.22 0.3082 0.4488 2075083 MixCom4_000019 CN(C)/C=C/C(=O)c1sc(nc1C)c2c(Cl)cc(cc2Cl)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A20 compound treatment 0.1397 -0.00202 -0.06 0.1403 0.0061 0.16 0.0708 0.4064 2079861 MixCom4_000020 Fc1ccccc1c2cc(NC3CC3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A21 compound treatment 0.1493 0.00758 0.23 0.1322 -0.002 -0.05 0.128 0.5324 2075084 MixCom4_000021 CN(C)/C(=N\O)/c1c(Cl)cccc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A22 compound treatment 0.1446 0.00288 0.09 0.1292 -0.005 -0.13 -0.0314 -0.1955 2079862 MixCom4_000022 OC1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A23 mock treatment 0.1446 0.00288 0.09 0.1312 -0.003 -0.08 0.0064 0.0531 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 A24 mock treatment 0.1541 0.0124 0.38 0.1391 0.0049 0.13 0.3631 0.8976 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B01 compound treatment 0.1268 -0.0149 -0.46 0.1107 -0.0235 -0.63 -0.7694 -0.9887 2079863 MixCom4_000023 Cc1nc(NCc2ccncc2)cc(n1)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B02 compound treatment 0.1483 0.00658 0.2 0.1239 -0.0103 -0.27 -0.0504 -0.1474 2075085 MixCom4_000024 CN(C)/C=C/C(=O)c1c(C)onc1c2ccc(Cl)cc2Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B03 compound treatment 0.1447 0.00298 0.09 0.1246 -0.0096 -0.26 -0.1159 -0.4259 2079864 MixCom4_000025 Cc1nc(NCc2ccco2)cc(n1)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B04 compound treatment 0.1244 -0.0173 -0.54 0.1229 -0.0113 -0.3 -0.5919 -0.963 2075086 MixCom4_000026 NC(=O)C1=CN(Cc2c(Cl)cccc2Cl)CCC1C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B05 compound treatment 0.1119 -0.0298 -0.92 0.1266 -0.0076 -0.2 -0.7954 -0.8424 2079865 MixCom4_000027 FC(F)(F)Oc1ccc(cc1)c2cnc(nc2)N3CCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B06 compound treatment 0.1103 -0.0314 -0.97 0.1284 -0.0058 -0.15 -0.7965 -0.8095 1233106 MixCom4_000028 CN1CCN(CC1)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B07 compound treatment 0.1331 -0.00862 -0.27 0.1335 -7.02E-4 -0.02 -0.2017 -0.7549 2079866 MixCom4_000029 CN(C)CCNc1ccc(cc1F)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B08 mock treatment 0.139 -0.00272 -0.08 0.1356 0.0014 0.04 -0.0331 -0.36 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B09 compound treatment 0.121 -0.0207 -0.64 0.1218 -0.0124 -0.33 -0.6869 -0.9526 2079867 MixCom4_000030 CS(=O)(=O)c1ccc(NCc2ccccc2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B10 mock treatment 0.1234 -0.0183 -0.57 0.1301 -0.0041 -0.11 -0.478 -0.8283 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B11 compound treatment 0.1295 -0.0122 -0.38 0.1202 -0.014 -0.37 -0.5312 -1.0 2079868 MixCom4_000031 CS(=O)(=O)c1ccc(cc1)N2CCC3(CC2)OCCO3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B12 compound treatment 0.1402 -0.00152 -0.05 0.1439 0.0097 0.26 0.1496 0.5692 2079908 MixCom4_000032 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4ccc(cc4)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B13 compound treatment 0.1299 -0.0118 -0.37 0.1224 -0.0118 -0.31 -0.481 -0.9972 2079869 MixCom4_000033 CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B14 compound treatment 0.4653 0.324 10.01 0.313 0.179 4.77 10.447 0.9425 2079910 MixCom4_000034 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B15 compound treatment 0.1271 -0.0146 -0.45 0.1253 -0.0089 -0.24 -0.4876 -0.9548 2079870 MixCom4_000035 CS(=O)(=O)c1ccc(N2CCN(CC2)C(=O)c3ccccc3)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B16 compound treatment 0.1385 -0.00322 -0.1 0.1274 -0.0068 -0.18 -0.1987 -0.9602 2079915 MixCom4_000036 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B17 compound treatment 0.1348 -0.00692 -0.21 0.1262 -0.008 -0.21 -0.3022 -1.0 2079871 MixCom4_000037 CC(=O)N1CCCN(CC1)c2ccc(cc2F)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B18 compound treatment 0.1529 0.0112 0.35 0.1278 -0.0064 -0.17 0.1237 0.321 2079917 MixCom4_000038 CCCN1CCC(CC1)N(C(=O)c2cccs2)c3ccc4N(CCc4c3)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B19 compound treatment 0.2133 0.0716 2.21 0.1908 0.0566 1.51 2.6324 0.9826 2079872 MixCom4_000039 O=C(C1CCCCC1)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B20 compound treatment 0.1314 -0.0103 -0.32 0.1214 -0.0128 -0.34 -0.4671 -0.9994 2079919 MixCom4_000040 COc1cccc(OC)c1CN2CCC(CC2)N(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B21 compound treatment 0.2369 0.0952 2.94 0.2319 0.0977 2.61 3.9234 0.9981 2079873 MixCom4_000041 CCC(=O)N1CCc2nc3ccccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B22 compound treatment 0.1397 -0.00202 -0.06 0.1386 0.0044 0.12 0.0387 0.2915 2079921 MixCom4_000042 OC(=O)C1N(Cc2ccccc2-n3cccc13)C4CCNCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B23 mock treatment 0.1388 -0.00292 -0.09 0.1267 -0.0075 -0.2 -0.2053 -0.9354 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 B24 mock treatment 0.1482 0.00648 0.2 0.1363 0.0021 0.06 0.1812 0.8712 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C01 compound treatment 0.1333 -0.00842 -0.26 0.1216 -0.0126 -0.34 -0.4217 -0.9921 2075090 MixCom4_000043 COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c4cccc(Cl)c4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C02 compound treatment 0.1344 -0.00732 -0.23 0.1225 -0.0117 -0.31 -0.3807 -0.9876 2079874 MixCom4_000044 Cc1nc(NC2CC2)cc(n1)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C03 compound treatment 0.1308 -0.0109 -0.34 0.118 -0.0162 -0.43 -0.5443 -0.9926 2075091 MixCom4_000045 CN1CCN(CC1)c2ccc(CNC(=O)C3CCC3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C04 compound treatment 0.1144 -0.0273 -0.84 0.106 -0.0282 -0.75 -1.1292 -0.9983 2079875 MixCom4_000046 CCN(CC)c1cc(nc(n1)c2cccnc2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C05 compound treatment 0.1322 -0.00952 -0.29 0.1226 -0.0116 -0.31 -0.4269 -0.9997 2075092 MixCom4_000047 CN1CCN(CC1)c2ccc(CNCC(O)C(F)(F)F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C06 compound treatment 0.1256 -0.0161 -0.5 0.1137 -0.0205 -0.55 -0.7391 -0.9989 2079876 MixCom4_000048 Fc1ccc(cc1)c2cc(NCc3ccco3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C07 compound treatment 0.1348 -0.00692 -0.21 0.1281 -0.0061 -0.16 -0.2664 -0.9909 2075093 MixCom4_000049 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C08 compound treatment 0.1422 4.79E-4 0.01 0.1473 0.0131 0.35 0.2574 0.7364 2079877 MixCom4_000050 CN1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C09 compound treatment 0.1435 0.00178 0.06 0.1364 0.0022 0.06 0.0804 0.9995 2075094 MixCom4_000051 CN1CCN(CC1)c2ccc(CNS(=O)(=O)C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C10 compound treatment 0.13 -0.0117 -0.36 0.1283 -0.0059 -0.16 -0.3676 -0.9302 2079878 MixCom4_000052 COCCNc1cc(nc(C)n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C11 compound treatment 0.1338 -0.00792 -0.24 0.1287 -0.0055 -0.15 -0.2769 -0.97 2075095 MixCom4_000053 Cc1cc(CNCC(O)C(F)(F)F)no1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C12 compound treatment 0.142 2.79E-4 0.01 0.125 -0.0092 -0.25 -0.1674 -0.6818 2079879 MixCom4_000054 Cc1nc(NCC=C)cc(n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C13 compound treatment 0.1496 0.00788 0.24 0.1109 -0.0233 -0.62 -0.2671 -0.4001 2075096 MixCom4_000055 O=C(C1CCCCN1)N2CCN(Cc3cccnc3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C14 compound treatment 0.1398 -0.00192 -0.06 0.0898 -0.0444 -1.18 -0.8792 -0.7416 2079880 MixCom4_000056 CC(Nc1cc(nc(C)n1)c2ccccc2F)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C15 compound treatment 0.1335 -0.00822 -0.25 0.1123 -0.0219 -0.58 -0.5927 -0.9306 2075097 MixCom4_000057 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C16 compound treatment 0.1427 9.79E-4 0.03 0.1346 3.98E-4 0.01 0.0289 0.9012 2079881 MixCom4_000058 CN(Cc1ccccc1)c2cc(nc(n2)c3ccccc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C17 compound treatment 1.6286 1.49 45.98 1.4539 1.32 35.19 57.397 0.9913 1575275 MixCom4_000059 Fc1ccc(cc1)C2NCCc3c2[nH]c4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C18 compound treatment 0.1598 0.0181 0.56 0.1398 0.0056 0.15 0.5009 0.8656 2079882 MixCom4_000060 Clc1ccc(cc1)c2cnc(nc2)N3CCN(Cc4ccccc4)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C19 compound treatment 0.1974 0.0557 1.72 0.1575 0.0233 0.62 1.6568 0.9051 2075098 MixCom4_000061 CN(C)/C=C/C(=O)c1ccc(o1)c2cc(ccc2Cl)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C20 compound treatment 0.1325 -0.00922 -0.29 0.1247 -0.0095 -0.25 -0.3808 -0.9983 2079883 MixCom4_000062 CCN(CC)c1cc(nc(n1)c2ccncc2)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C21 compound treatment 0.1349 -0.00682 -0.21 0.1232 -0.011 -0.29 -0.3566 -0.9869 2075099 MixCom4_000063 CSc1nc(nn1C(=O)N(C)C)c2ccc(cc2)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C22 compound treatment 0.1494 0.00768 0.24 0.1378 0.0036 0.1 0.2358 0.9205 2079884 MixCom4_000064 Fc1ccccc1c2cc(NCc3ccccc3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C23 mock treatment 0.1496 0.00788 0.24 0.1297 -0.0045 -0.12 0.0874 0.3218 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 C24 mock treatment 0.151 0.00928 0.29 0.1337 -5.02E-4 -0.01 0.1934 0.6734 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D01 compound treatment 0.137 -0.00472 -0.15 0.1344 1.98E-4 0.01 -0.0995 -0.6811 2079885 MixCom4_000065 Cc1nc(cc(n1)c2cccc(c2)C(F)(F)F)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D02 compound treatment 0.1396 -0.00212 -0.07 0.1384 0.0042 0.11 0.0328 0.2527 2075087 MixCom4_000066 CN(C)/C=C/C(=O)c1cc(no1)c2cccc(c2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D03 compound treatment 0.1334 -0.00832 -0.26 0.0904 -0.0438 -1.17 -1.0078 -0.8427 2079886 MixCom4_000067 CC(Nc1cc(nc(C)n1)c2cccc(c2)C(F)(F)F)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D04 compound treatment 0.1395 -0.00222 -0.07 0.1209 -0.0133 -0.35 -0.2994 -0.8286 1384637 MixCom4_000068 Clc1ccc(cc1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D05 compound treatment 0.1422 4.79E-4 0.01 0.1279 -0.0063 -0.17 -0.1083 -0.6422 2079887 MixCom4_000069 C1CCN(C1)c2ncc(cn2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D06 compound treatment 0.1386 -0.00312 -0.1 0.128 -0.0062 -0.17 -0.1852 -0.9671 1669460 MixCom4_000070 CN1CCN(CC1)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D07 compound treatment 0.1357 -0.00602 -0.19 0.1254 -0.0088 -0.23 -0.2976 -0.9934 2079888 MixCom4_000071 Cc1cnc(CNc2ccc(cc2F)S(=O)(=O)C)cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D08 mock treatment 0.142 2.79E-4 0.01 0.1319 -0.0023 -0.06 -0.0373 -0.6017 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D09 compound treatment 0.1167 -0.025 -0.77 0.1275 -0.0067 -0.18 -0.6735 -0.8481 2079889 MixCom4_000072 CS(=O)(=O)c1ccc(NCc2ccco2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D10 mock treatment 0.1324 -0.00932 -0.29 0.1276 -0.0066 -0.18 -0.3283 -0.972 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D11 compound treatment 0.1321 -0.00962 -0.3 0.1304 -0.0038 -0.1 -0.2821 -0.8974 2079890 MixCom4_000073 CS(=O)(=O)c1ccc(NCc2cccnc2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D12 compound treatment 0.1315 -0.0102 -0.32 0.1224 -0.0118 -0.31 -0.446 -1.0 2079923 MixCom4_000074 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D13 compound treatment 0.1359 -0.00582 -0.18 0.1267 -0.0075 -0.2 -0.2687 -0.9986 2079891 MixCom4_000075 CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)c3ccccn3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D14 compound treatment 0.2627 0.121 3.74 0.2618 0.128 3.4 5.0514 0.9989 2079925 MixCom4_000076 CC(=O)N1CCc2nc3cccc(C)n3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D15 compound treatment 0.1239 -0.0178 -0.55 0.1175 -0.0167 -0.45 -0.7046 -0.9944 2079892 MixCom4_000077 CS(=O)(=O)c1ccc(N2CCN(CC2)C(=O)c3ccc(Cl)cc3)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D16 compound treatment 0.1466 0.00488 0.15 0.1273 -0.0069 -0.18 -0.0234 -0.0985 2079938 MixCom4_000078 CCCN(C1CCN(C)CC1)C(=O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D17 compound treatment 0.1337 -0.00802 -0.25 0.1216 -0.0126 -0.34 -0.413 -0.9888 2079893 MixCom4_000079 CS(=O)(=O)c1ccc(cc1)N2CCCNCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D18 compound treatment 0.1548 0.0131 0.4 0.1452 0.011 0.29 0.4934 0.9875 2079940 MixCom4_000080 CC(=O)N1CCc2cc(NC3CCN(Cc4ccccc4)CC3)ccc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D19 compound treatment 0.1802 0.0385 1.19 0.16 0.0258 0.69 1.3279 0.9661 2079894 MixCom4_000081 Fc1cc(F)cc(CC(=O)N2CCc3nc4ccccn4c(=O)c3C2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D20 compound treatment 0.1278 -0.0139 -0.43 0.1232 -0.011 -0.29 -0.5119 -0.9825 2079944 MixCom4_000082 FC(F)(F)c1cccc(CNC(=O)c2ccc(CCN3CCCC3)nc2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D21 compound treatment 0.1495 0.00778 0.24 0.135 7.98E-4 0.02 0.1852 0.7667 2079895 MixCom4_000083 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4cccc(c4)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D22 compound treatment 0.1364 -0.00532 -0.16 0.143 0.0088 0.23 0.0495 0.1729 2079946 MixCom4_000084 OC(=O)C1N(Cc2ccccc2)Cc3ccccc3-n4cccc14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D23 mock treatment 0.1462 0.00448 0.14 0.1333 -9.02E-4 -0.02 0.0809 0.5757 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 D24 mock treatment 0.1462 0.00448 0.14 0.1337 -5.02E-4 -0.01 0.0885 0.6358 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E01 compound treatment 0.139 -0.00272 -0.08 0.1282 -0.006 -0.16 -0.1727 -0.9549 2075103 MixCom4_000085 COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c4ccsc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E02 compound treatment 0.2904 0.149 4.6 0.223 0.0888 2.37 4.9255 0.9524 2079896 MixCom4_000086 Cc1nc(NCCc2c[nH]c3ccccc23)cc(n1)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E03 compound treatment 0.143 0.00128 0.04 0.125 -0.0092 -0.25 -0.1455 -0.5855 2075104 MixCom4_000087 CN1CCN(CC1)c2ccc(CNC(=O)C3CCCCC3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E04 compound treatment 0.1446 0.00288 0.09 0.126 -0.0082 -0.22 -0.0917 -0.3883 2079897 MixCom4_000088 Fc1ccc(cc1)c2cc(nc(n2)c3cccnc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E05 compound treatment 0.1636 0.0219 0.68 0.131 -0.0032 -0.09 0.4181 0.613 2075105 MixCom4_000089 OC(CN1CCCN(CC1)c2nccc(n2)C(F)(F)F)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E06 compound treatment 0.1272 -0.0145 -0.45 0.1078 -0.0264 -0.7 -0.8153 -0.9764 2079898 MixCom4_000090 Fc1ccc(cc1)c2cc(NCc3ccc(Cl)cc3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E07 compound treatment 0.1475 0.00578 0.18 0.1456 0.0114 0.3 0.3413 0.968 2075106 MixCom4_000091 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3cc(F)ccc3C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E08 compound treatment 0.1703 0.0286 0.88 0.15 0.0158 0.42 0.9228 0.9426 2079899 MixCom4_000092 Fc1ccc(cc1)c2cc(NCc3ccccc3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E09 compound treatment 0.1453 0.00358 0.11 0.1434 0.0092 0.25 0.2517 0.9354 2075107 MixCom4_000093 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccsc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E10 compound treatment 0.1309 -0.0108 -0.33 0.1461 0.0119 0.32 -0.0123 -0.0266 2079900 MixCom4_000094 Cc1nc(cc(n1)c2ccccc2F)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E11 compound treatment 0.1415 -2.21E-4 -0.01 0.1473 0.0131 0.35 0.2421 0.6932 2075108 MixCom4_000095 OC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E12 compound treatment 0.1436 0.00188 0.06 0.1354 0.0012 0.03 0.0637 0.9603 2079901 MixCom4_000096 CN1CCN(CC1)c2cc(nc(C)n2)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E13 compound treatment 0.1297 -0.012 -0.37 0.1406 0.0064 0.17 -0.1422 -0.3477 2075109 MixCom4_000097 Clc1c(sc2ccccc12)C(=O)N3CCN(Cc4cccnc4)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E14 compound treatment 0.1348 -0.00692 -0.21 0.1441 0.0099 0.26 0.0353 0.1039 2079902 MixCom4_000098 Cc1nc(NC2CCCCC2)cc(n1)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E15 compound treatment 0.15 0.00828 0.26 0.1372 0.003 0.08 0.2376 0.8857 2075110 MixCom4_000099 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E16 compound treatment 0.1457 0.00398 0.12 0.1365 0.0023 0.06 0.1303 0.9482 2079903 MixCom4_000100 CN1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E17 compound treatment 0.1523 0.0106 0.33 0.1593 0.0251 0.67 0.7046 0.9458 2075111 MixCom4_000101 ClC1=C(CN2CCSCC2)CSc3ccc(Cl)cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E18 compound treatment 0.1296 -0.0121 -0.37 0.13 -0.0042 -0.11 -0.3443 -0.88 2079904 MixCom4_000102 CN(Cc1ccccc1)c2cc(nc(n2)c3cccnc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E19 compound treatment 0.2374 0.0957 2.96 0.1968 0.0626 1.67 3.2725 0.9633 2075112 MixCom4_000103 CN1CCN(CC1)c2ccccc2/C=C\3/C(=O)Nc4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E20 compound treatment 0.1492 0.00748 0.23 0.1392 0.005 0.13 0.2578 0.9657 2079905 MixCom4_000104 Fc1ccccc1c2cc(NCc3ccncc3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E21 compound treatment 0.2217 0.08 2.47 0.2102 0.076 2.03 3.1819 0.9951 2075113 MixCom4_000105 CN(C)/C=C/C(=O)c1nn(ccc1=O)c2ccc(cc2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E22 compound treatment 0.1623 0.0206 0.64 0.1601 0.0259 0.69 0.9383 0.9992 2079906 MixCom4_000106 Fc1ccccc1c2cc(NCc3ccco3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E23 mock treatment 0.1489 0.00718 0.22 0.1496 0.0154 0.41 0.4473 0.9583 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 E24 mock treatment 0.1456 0.00388 0.12 0.1556 0.0214 0.57 0.4883 0.8375 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F01 compound treatment 0.1406 -0.00112 -0.03 0.133 -0.0012 -0.03 -0.0472 -0.9992 2079907 MixCom4_000107 Cc1nc(cc(n1)c2cccc(c2)C(F)(F)F)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F02 compound treatment 2.1571 2.02 62.33 1.4622 1.33 35.41 69.1103 0.9641 2075088 MixCom4_000108 Fc1ccc(cc1Cl)S(=O)(=O)NN2C3CSC2CS3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F03 compound treatment 0.3894 0.248 7.66 0.128 -0.0062 -0.17 5.2991 0.6917 2079909 MixCom4_000109 Cc1nc(NCc2ccc(Cl)cc2)cc(n1)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F04 compound treatment 0.1383 -0.00342 -0.11 0.1347 4.98E-4 0.01 -0.0654 -0.6135 1214022 MixCom4_000110 Cc1ccc(cc1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F05 compound treatment 0.1453 0.00358 0.11 0.1275 -0.0067 -0.18 -0.0481 -0.2288 2079911 MixCom4_000111 Fc1ccc(cc1)c2cnc(nc2)N3CCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F06 mock treatment 0.1424 6.79E-4 0.02 0.1231 -0.0111 -0.3 -0.1945 -0.6553 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F07 compound treatment 0.1396 -0.00212 -0.07 0.1385 0.0043 0.11 0.0347 0.2625 2079912 MixCom4_000112 CC(C)N(C(C)C)c1ccc(cc1F)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F08 mock treatment 0.1497 0.00798 0.25 0.1512 0.017 0.45 0.495 0.9591 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F09 compound treatment 0.1194 -0.0223 -0.69 0.1099 -0.0243 -0.65 -0.9463 -0.9995 2079913 MixCom4_000113 CS(=O)(=O)c1ccc(N2CCc3ccccc3C2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F10 mock treatment 0.1332 -0.00852 -0.26 0.1293 -0.0049 -0.13 -0.2788 -0.9477 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F11 compound treatment 0.1301 -0.0116 -0.36 0.1477 0.0135 0.36 4.0E-4 8.0E-4 2079914 MixCom4_000114 CS(=O)(=O)c1ccc(cc1)N2CCOCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F12 compound treatment 0.1652 0.0235 0.73 0.1519 0.0177 0.47 0.8471 0.9782 2079948 MixCom4_000115 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F13 compound treatment 0.1424 6.79E-4 0.02 0.1271 -0.0071 -0.19 -0.1191 -0.6248 2079916 MixCom4_000116 CC(Nc1ccc(cc1)S(=O)(=O)C)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F14 compound treatment 0.1479 0.00618 0.19 0.1316 -0.0026 -0.07 0.0861 0.4233 2079950 MixCom4_000117 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)c4ccc(Cl)cc4Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F15 compound treatment 0.1577 0.016 0.49 0.1344 1.98E-4 0.01 0.3532 0.7146 2079918 MixCom4_000118 CS(=O)(=O)c1ccc(N2CCN(CC2)C(=O)c3c(F)cccc3F)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F16 compound treatment 0.1568 0.0151 0.47 0.121 -0.0132 -0.35 0.0808 0.1383 2079952 MixCom4_000119 Fc1c(F)c(F)c2c(CC(=O)NCCN3CCOCC3)c[nH]c2c1F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F17 compound treatment 0.164 0.0223 0.69 0.1389 0.0047 0.13 0.5758 0.8222 2079920 MixCom4_000120 CS(=O)(=O)c1ccc(cc1)N2CCCC(O)C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F18 compound treatment 0.1677 0.026 0.8 0.1322 -0.002 -0.05 0.5303 0.6587 2079726 MixCom4_000121 OC(=O)C1CCN(Cc2ccccn2)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F19 compound treatment 0.1438 0.00208 0.06 0.1318 -0.0024 -0.06 2.0E-4 0.002 2079922 MixCom4_000122 CC(C)CC(=O)N1CCc2nc3ccccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F20 compound treatment 0.1232 -0.0185 -0.57 0.124 -0.0102 -0.27 -0.5974 -0.9421 2079966 MixCom4_000123 Clc1ccc(cc1)c2csc(c2)C(=O)NCCN3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F21 compound treatment 0.1676 0.0259 0.8 0.1368 0.0026 0.07 0.6149 0.7655 2079924 MixCom4_000124 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F22 compound treatment 0.1553 0.0136 0.42 0.1403 0.0061 0.16 0.4119 0.9147 2079734 MixCom4_000125 OC(=O)C1CCN(Cc2ccncc2)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F23 mock treatment 0.1633 0.0216 0.67 0.1472 0.013 0.35 0.717 0.9534 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 F24 mock treatment 0.159 0.0173 0.53 0.1529 0.0187 0.5 0.7304 0.9994 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G01 compound treatment 0.1376 -0.00412 -0.13 0.1321 -0.0021 -0.06 -0.1297 -0.9319 2075114 MixCom4_000126 COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c4cccnc4)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G02 compound treatment 0.1404 -0.00132 -0.04 0.1412 0.007 0.19 0.1031 0.5396 2079926 MixCom4_000127 Fc1ccc(cc1)c2cc(nc(n2)c3ccccc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G03 compound treatment 0.134 -0.00772 -0.24 0.1347 4.98E-4 0.01 -0.1594 -0.6667 2075115 MixCom4_000128 CN1CCN(CC1)c2ccc(CNC(=O)c3ccco3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G04 compound treatment 0.1237 -0.018 -0.56 0.1327 -0.0015 -0.04 -0.4224 -0.756 2079927 MixCom4_000129 Fc1ccc(cc1)c2cc(nc(n2)c3cccnc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G05 compound treatment 0.1584 0.0167 0.52 0.1694 0.0352 0.94 1.0284 0.9603 2075116 MixCom4_000130 OC(CN1CCCc2cc(ccc12)C(=O)O)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G06 compound treatment 0.1403 -0.00142 -0.04 0.1204 -0.0138 -0.37 -0.2913 -0.7859 2079928 MixCom4_000131 Fc1ccc(cc1)c2cc(NC3CC3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G07 compound treatment 0.1335 -0.00822 -0.25 0.1276 -0.0066 -0.18 -0.3042 -0.9839 2075117 MixCom4_000132 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G08 compound treatment 0.1191 -0.0226 -0.7 0.1293 -0.0049 -0.13 -0.5871 -0.825 2079929 MixCom4_000133 Fc1ccc(cc1)c2cc(NCc3ccco3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G09 compound treatment 0.1386 -0.00312 -0.1 0.143 0.0088 0.23 0.0976 0.3849 2075118 MixCom4_000134 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3cc(C)sc3C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G10 compound treatment 0.1299 -0.0118 -0.37 0.1399 0.0057 0.15 -0.151 -0.3816 2079930 MixCom4_000135 CCN(CC)c1cc(nc(C)n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G11 compound treatment 0.1419 1.79E-4 0.01 0.1442 0.01 0.27 0.1924 0.7217 2075119 MixCom4_000136 OC(CN1CCN(Cc2c(F)cccc2Cl)CC1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G12 compound treatment 0.1427 9.79E-4 0.03 0.1316 -0.0026 -0.07 -0.0276 -0.3652 2079931 MixCom4_000137 Cc1nc(cc(n1)c2ccccc2F)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G13 compound treatment 0.1445 0.00278 0.09 0.1372 0.003 0.08 0.1173 0.9993 2075120 MixCom4_000138 O=C(N1CCSCC1)c2nc3ccccc3s2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G14 compound treatment 0.1434 0.00168 0.05 0.1412 0.007 0.19 0.1687 0.8708 2079932 MixCom4_000139 Cc1nc(NC2CC2)cc(n1)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G15 compound treatment 0.1461 0.00438 0.14 0.1284 -0.0058 -0.15 -0.0136 -0.0663 1461440 MixCom4_000140 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc(F)c(F)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G16 compound treatment 0.1043 -0.0374 -1.16 0.1279 -0.0063 -0.17 -0.9371 -0.8014 2079933 MixCom4_000141 OC1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G17 compound treatment 0.3889 0.247 7.64 0.3129 0.179 4.77 8.7745 0.9741 2075121 MixCom4_000142 ClC1=C(CN2CCCCC2)CSc3ccc(Cl)cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G18 compound treatment 0.1335 -0.00822 -0.25 0.1307 -0.0035 -0.09 -0.2458 -0.9075 2079934 MixCom4_000143 Fc1ccccc1c2cc(NCC=C)nc(n2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G19 compound treatment 0.1622 0.0205 0.63 0.1605 0.0263 0.7 0.9437 0.9987 2075122 MixCom4_000144 CN1CCN(CC1)c2ccccc2/C=N/c3cc(Cl)cc(Cl)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G20 compound treatment 0.1558 0.0141 0.44 0.1323 -0.0019 -0.05 0.272 0.6205 2079935 MixCom4_000145 Fc1ccccc1c2cc(nc(n2)c3ccncc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G21 compound treatment 0.1322 -0.00952 -0.29 0.1249 -0.0093 -0.25 -0.3836 -0.9964 2075123 MixCom4_000146 COCc1cc(nc(n1)c2csc(C)n2)N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G22 compound treatment 0.1552 0.0135 0.42 0.13 -0.0042 -0.11 0.2155 0.4993 2079936 MixCom4_000147 CC(Nc1cc(nc(n1)c2ccncc2)c3ccccc3F)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G23 mock treatment 0.1586 0.0169 0.52 0.1366 0.0024 0.06 0.4143 0.7878 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 G24 mock treatment 0.1438 0.00208 0.06 0.1634 0.0292 0.78 0.596 0.7629 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H01 compound treatment 0.1472 0.00548 0.17 0.1369 0.0027 0.07 0.1707 0.9272 2079937 MixCom4_000148 CN(Cc1ccccc1)c2cc(nc(C)n2)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H02 compound treatment 0.1421 3.79E-4 0.01 0.1478 0.0136 0.36 0.2647 0.7296 2075089 MixCom4_000149 FC(F)(F)C1CCN(CC1)c2ccc(cc2NC(=O)c3cccs3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H03 compound treatment 0.1312 -0.0105 -0.33 0.1196 -0.0146 -0.39 -0.5054 -0.996 2079939 MixCom4_000150 Cc1nc(NC2CC2)cc(n1)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H04 compound treatment 0.1447 0.00298 0.09 0.1431 0.0089 0.24 0.2329 0.9151 1510899 MixCom4_000151 O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c4cccs4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H05 compound treatment 0.1392 -0.00252 -0.08 0.136 0.0018 0.05 -0.0212 -0.2318 1653366 MixCom4_000152 OC(=O)CC1(CC(=O)NC2CC2)CCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H06 mock treatment 0.1605 0.0188 0.58 0.1505 0.0163 0.43 0.718 0.9898 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H07 compound treatment 0.1259 -0.0158 -0.49 0.1361 0.0019 0.05 -0.3102 -0.6306 2079941 MixCom4_000153 CS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H08 mock treatment 0.1334 -0.00832 -0.26 0.1327 -0.0015 -0.04 -0.2103 -0.8074 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H09 compound treatment 0.1205 -0.0212 -0.66 0.113 -0.0212 -0.57 -0.8638 -0.9972 2079942 MixCom4_000154 CS(=O)(=O)c1ccc(NCCc2ccccc2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H10 mock treatment 0.139 -0.00272 -0.08 0.1323 -0.0019 -0.05 -0.0954 -0.9706 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H11 compound treatment 0.1282 -0.0135 -0.42 0.1246 -0.0096 -0.26 -0.4767 -0.9723 2079943 MixCom4_000155 CS(=O)(=O)c1ccc(cc1)N2CCCCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H12 compound treatment 0.1461 0.00438 0.14 0.1274 -0.0068 -0.18 -0.0325 -0.1435 2079972 MixCom4_000156 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4c(F)cccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H13 compound treatment 0.1266 -0.0151 -0.47 0.1219 -0.0123 -0.33 -0.5626 -0.985 2079945 MixCom4_000157 CC1CN(CC(C)O1)c2ccc(cc2)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H14 compound treatment 0.1834 0.0417 1.29 0.1707 0.0365 0.97 1.5996 0.9904 2079974 MixCom4_000158 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)Cc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H15 compound treatment 0.1505 0.00878 0.27 0.1242 -0.01 -0.27 0.0034 0.0089 2079947 MixCom4_000159 CS(=O)(=O)c1ccc(cc1)N2CCC(O)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H16 compound treatment 1.5257 1.38 42.8 0.9296 0.795 21.21 45.2611 0.9476 2079653 MixCom4_000160 O=C1Cc2ccccc2N1C3CCN(CCC#N)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H17 compound treatment 0.1459 0.00418 0.13 0.1411 0.0069 0.18 0.2215 0.9851 2079949 MixCom4_000161 CS(=O)(=O)c1ccc(N2CCCC(O)C2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H18 compound treatment 0.1607 0.019 0.59 0.1365 0.0023 0.06 0.4584 0.7767 2079977 MixCom4_000162 C1CN(CCO1)C2c3cccn3-c4ccccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H19 compound treatment 0.1385 -0.00322 -0.1 0.1162 -0.018 -0.48 -0.4099 -0.836 2079951 MixCom4_000163 CC(C)(C)c1ccc(cc1)C(=O)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H20 compound treatment 0.1201 -0.0216 -0.67 0.121 -0.0132 -0.35 -0.7217 -0.9551 2079979 MixCom4_000164 CN1CCN(CC1)C(=O)c2cc(cs2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H21 compound treatment 0.2351 0.0934 2.89 0.2131 0.0789 2.1 3.5296 0.9879 2079953 MixCom4_000165 CC(=O)N1CCc2nc3c(C)cccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H22 compound treatment 0.1401 -0.00162 -0.05 0.1269 -0.0073 -0.19 -0.1731 -0.8611 2079981 MixCom4_000166 CN1CCC(CC1)N(C(=O)c2ccc(cc2)C(F)(F)F)c3ccc4CCN(C(=O)C)c4c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H23 mock treatment 0.1353 -0.00642 -0.2 0.1348 5.98E-4 0.02 -0.1291 -0.6482 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 H24 mock treatment 0.16 0.0183 0.57 0.1479 0.0137 0.37 0.658 0.9777 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I01 compound treatment 0.1273 -0.0144 -0.45 0.1428 0.0086 0.23 -0.1532 -0.3056 2075124 MixCom4_000167 COc1ccc(CC(=O)Nc2ccccc2N3CCCCC3)cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I02 compound treatment 0.1358 -0.00592 -0.18 0.1249 -0.0093 -0.25 -0.3049 -0.9888 2079954 MixCom4_000168 Fc1ccc(cc1)c2cc(nc(n2)c3ccccc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I03 compound treatment 0.1309 -0.0108 -0.33 0.1145 -0.0197 -0.53 -0.6081 -0.9763 2075125 MixCom4_000169 CN1CCN(CC1)c2ccc(CNC(=O)c3cc4ccccc4o3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I04 compound treatment 0.1083 -0.0334 -1.03 0.0999 -0.0343 -0.91 -1.3776 -0.9981 2079955 MixCom4_000170 CN(Cc1ccccc1)c2cc(nc(n2)c3cccnc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I05 compound treatment 0.1403 -0.00142 -0.04 0.1228 -0.0114 -0.3 -0.2461 -0.801 2075126 MixCom4_000171 OC(CN1CCN(Cc2ccc3OCOc3c2)CC1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I06 compound treatment 0.1378 -0.00392 -0.12 0.1168 -0.0174 -0.46 -0.4139 -0.8629 2079956 MixCom4_000172 CCN(CC)c1cc(nc(n1)c2ccncc2)c3ccc(F)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I07 compound treatment 0.1341 -0.00762 -0.24 0.1309 -0.0033 -0.09 -0.2289 -0.9099 2075127 MixCom4_000173 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I08 compound treatment 0.1156 -0.0261 -0.81 0.1176 -0.0166 -0.44 -0.8842 -0.9599 2079957 MixCom4_000174 Fc1ccc(cc1)c2cc(NCc3ccc(Cl)cc3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I09 compound treatment 0.1328 -0.00892 -0.28 0.1384 0.0042 0.11 -0.1159 -0.3893 2075128 MixCom4_000175 OC(CNC1CCN(Cc2ccccc2)CC1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I10 compound treatment 0.1412 -5.21E-4 -0.02 0.1408 0.0066 0.18 0.113 0.6397 2079958 MixCom4_000176 CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccc4[nH]c(C)cc4c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I11 compound treatment 0.1235 -0.0182 -0.56 0.121 -0.0132 -0.35 -0.6474 -0.9744 2075129 MixCom4_000177 OC(CN1CCN(CC1)c2ccc(F)cc2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I12 compound treatment 0.1484 0.00668 0.21 0.1368 0.0026 0.07 0.195 0.8953 2079959 MixCom4_000178 Cc1nc(NCc2ccccc2)cc(n1)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I13 compound treatment 0.1378 -0.00392 -0.12 0.1338 -4.02E-4 -0.01 -0.0933 -0.7666 2075130 MixCom4_000179 O=C(Nc1ccccc1N2CCOCC2)c3nc4ccccc4s3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I14 compound treatment 0.3142 0.172 5.33 0.2089 0.0747 1.99 5.1801 0.9098 2079960 MixCom4_000180 Cc1nc(NCCc2c[nH]c3ccccc23)cc(n1)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I15 compound treatment 0.1465 0.00478 0.15 0.1223 -0.0119 -0.32 -0.1199 -0.3425 2075131 MixCom4_000181 O=C1C2CCN(CC2)C31CC3c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I16 compound treatment 0.144 0.00228 0.07 0.1213 -0.0129 -0.34 -0.1934 -0.5508 2079961 MixCom4_000182 CCCN1CCC(CC1)N(C2CC2)C(=O)c3cccc(NC(=O)c4ccc(cc4)C(C)(C)C)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I17 compound treatment 0.1316 -0.0101 -0.31 0.1314 -0.0028 -0.07 -0.2741 -0.852 2075132 MixCom4_000183 CCN(CC)C(=O)c1cc2sccc2s1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I18 compound treatment 0.1659 0.0242 0.75 0.1373 0.0031 0.08 0.5871 0.7805 2079962 MixCom4_000184 CN1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I19 compound treatment 0.1451 0.00338 0.1 0.1339 -3.02E-4 -0.01 0.0682 0.6507 2075133 MixCom4_000185 Cc1c(C)c(C)c(CS/C(=N/c2cc(Cl)ccc2Cl)/N3CCOCC3)c(C)c1C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I20 compound treatment 0.1332 -0.00852 -0.26 0.1232 -0.011 -0.29 -0.3938 -0.9986 2079963 MixCom4_000186 Fc1ccccc1c2cc(nc(n2)c3ccncc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I21 compound treatment 0.2427 0.101 3.12 0.1724 0.0382 1.02 2.9284 0.8915 2075134 MixCom4_000187 COC(=O)c1c(/C=C/N(C)C)onc1c2c(Cl)cccc2Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I22 compound treatment 0.1361 -0.00562 -0.17 0.1289 -0.0053 -0.14 -0.2229 -0.9947 2079964 MixCom4_000188 Fc1ccccc1c2cc(NC3CC3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I23 mock treatment 0.1423 5.79E-4 0.02 0.1321 -0.0021 -0.06 -0.027 -0.4583 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 I24 mock treatment 0.1477 0.00598 0.18 0.1319 -0.0023 -0.06 0.0873 0.4483 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J01 compound treatment 0.1566 0.0149 0.46 0.1191 -0.0151 -0.4 0.0406 0.0664 2079965 MixCom4_000189 Cc1nc(NCC=C)cc(n1)c2cccc(c2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J02 compound treatment 0.1453 0.00358 0.11 0.1278 -0.0064 -0.17 -0.0424 -0.2086 2075100 MixCom4_000190 COc1ccc(NC(=O)Nc2cc(ccc2N3CCC(CC3)C(F)(F)F)C(F)(F)F)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J03 compound treatment 0.2879 0.146 4.52 0.3181 0.184 4.9 6.664 0.9992 2079967 MixCom4_000191 FC(F)(F)c1cccc(c1)c2cc(NC3CC3)nc(n2)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J04 compound treatment 0.1325 -0.00922 -0.29 0.1244 -0.0098 -0.26 -0.3864 -0.9991 1151412 MixCom4_000192 CC(C)(C)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J05 compound treatment 0.1582 0.0165 0.51 0.1282 -0.006 -0.16 0.2472 0.4628 2079968 MixCom4_000193 CNC(=O)CC1(CC(=O)O)CCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J06 mock treatment 0.1448 0.00308 0.1 0.1256 -0.0086 -0.23 -0.0949 -0.3819 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J07 compound treatment 0.1236 -0.0181 -0.56 0.1193 -0.0149 -0.4 -0.6772 -0.9858 2079969 MixCom4_000194 CS(=O)(=O)c1ccc(NCc2cccnc2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J08 mock treatment 0.1405 -0.00122 -0.04 0.1374 0.0032 0.09 0.0336 0.3604 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J09 compound treatment 0.1283 -0.0134 -0.42 0.124 -0.0102 -0.27 -0.4858 -0.979 2079970 MixCom4_000195 CS(=O)(=O)c1ccc(N2CCN(CC2)c3ccccn3)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J10 mock treatment 0.1331 -0.00862 -0.27 0.1275 -0.0067 -0.18 -0.3149 -0.9811 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J11 compound treatment 0.154 0.0123 0.38 0.124 -0.0102 -0.27 0.0762 0.163 2079971 MixCom4_000196 CN1CCN(CC1)c2ccc(cc2)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J12 compound treatment 0.1383 -0.00342 -0.11 0.1205 -0.0137 -0.37 -0.3332 -0.8759 2079994 MixCom4_000197 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4ccc(Cl)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J13 compound treatment 0.1413 -4.21E-4 -0.01 0.1228 -0.0114 -0.3 -0.2242 -0.7367 2079973 MixCom4_000198 CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J14 compound treatment 0.2622 0.12 3.73 0.2488 0.115 3.06 4.7953 0.9952 2079996 MixCom4_000199 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)C4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J15 compound treatment 0.1488 0.00708 0.22 0.1293 -0.0049 -0.13 0.0624 0.2446 2079975 MixCom4_000200 CS(=O)(=O)c1ccc(N2CCC(O)CC2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J16 compound treatment 0.1326 -0.00912 -0.28 0.1246 -0.0096 -0.26 -0.3805 -0.9988 2080001 MixCom4_000201 CN(C)CCC(=O)c1ccc(cc1)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J17 compound treatment 0.1346 -0.00712 -0.22 0.1288 -0.0054 -0.14 -0.2576 -0.9788 2079976 MixCom4_000202 FC(F)(F)c1cccc(c1)C(=O)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J18 compound treatment 0.1508 0.00908 0.28 0.1247 -0.0095 -0.25 0.0194 0.0512 2079730 MixCom4_000203 O=C(C1CCN(Cc2ccccn2)CC1)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J19 compound treatment 0.1597 0.018 0.56 0.1376 0.0034 0.09 0.4572 0.8116 2079978 MixCom4_000204 O=C(N1CCc2nc3ccccn3c(=O)c2C1)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J20 compound treatment 0.1426 8.79E-4 0.03 0.1326 -0.0016 -0.04 -0.011 -0.2168 2080004 MixCom4_000205 CCCN1CCC(CC1)N(C(=O)C2CC2)c3ccc4[nH]c(cc4c3)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J21 compound treatment 0.1212 -0.0205 -0.63 0.11 -0.0242 -0.65 -0.9051 -1.0 2079980 MixCom4_000206 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)c4ccc(Cl)cc4Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J22 compound treatment 0.1202 -0.0215 -0.67 0.1212 -0.013 -0.35 -0.7158 -0.9538 2079773 MixCom4_000207 Cc1ccccc1C(=O)N2CCC(CC2)N3CCN(CC3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J23 mock treatment 0.1381 -0.00362 -0.11 0.1279 -0.0063 -0.17 -0.198 -0.9805 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 J24 mock treatment 0.1351 -0.00662 -0.2 0.1286 -0.0056 -0.15 -0.2504 -0.988 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K01 compound treatment 0.1184 -0.0233 -0.72 0.1048 -0.0294 -0.78 -1.0643 -0.9991 2075135 MixCom4_000208 COc1ccc(CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K02 compound treatment 0.1356 -0.00612 -0.19 0.1285 -0.0057 -0.15 -0.2414 -0.9941 2079982 MixCom4_000209 CN(Cc1ccccc1)c2cc(nc(n2)c3ccccc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K03 compound treatment 0.1378 -0.00392 -0.12 0.1177 -0.0165 -0.44 -0.3969 -0.8695 2075136 MixCom4_000210 CN1CCN(CC1)c2ccc(CNC(=O)c3ccsc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K04 compound treatment 0.106 -0.0357 -1.1 0.0974 -0.0368 -0.98 -1.475 -0.9983 2079983 MixCom4_000211 Fc1ccc(cc1)c2cc(NCC=C)nc(n2)c3cccnc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K05 compound treatment 0.1377 -0.00402 -0.12 0.1254 -0.0088 -0.23 -0.2539 -0.9559 2075137 MixCom4_000212 Fc1ccc(cc1)C2CCCN2C(=O)C3CCCCN3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K06 compound treatment 0.1376 -0.00412 -0.13 0.1366 0.0024 0.06 -0.0449 -0.3149 2079984 MixCom4_000213 Fc1ccc(cc1)c2cc(nc(n2)c3ccncc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K07 compound treatment 0.137 -0.00472 -0.15 0.1181 -0.0161 -0.43 -0.4068 -0.8971 2075138 MixCom4_000214 CN1CCN(CC1)c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K08 compound treatment 0.1167 -0.025 -0.77 0.1119 -0.0223 -0.59 -0.9676 -0.9915 2079985 MixCom4_000215 Fc1ccc(cc1)c2cc(NC3CC3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K09 compound treatment 0.134 -0.00772 -0.24 0.1283 -0.0059 -0.16 -0.2801 -0.9795 2075139 MixCom4_000216 OC(CNCC1COc2ccccc2O1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K10 compound treatment 0.135 -0.00672 -0.21 0.1314 -0.0028 -0.07 -0.1998 -0.9046 2079986 MixCom4_000217 Cc1nc(cc(n1)c2ccccc2F)N3CCOCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K11 compound treatment 0.1348 -0.00692 -0.21 0.1349 6.98E-4 0.02 -0.1382 -0.6432 2075140 MixCom4_000218 OC(CN1CCN=C(C=C1)C(F)(F)F)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K12 compound treatment 0.1395 -0.00222 -0.07 0.1327 -0.0015 -0.04 -0.0769 -0.967 2079987 MixCom4_000219 Cc1nc(NCc2ccco2)cc(n1)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K13 compound treatment 0.1412 -5.21E-4 -0.02 0.1211 -0.0131 -0.35 -0.2584 -0.7389 2075141 MixCom4_000220 COc1cc2CCN(Cc2cc1OC)C(=O)COc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K14 compound treatment 0.6005 0.459 14.19 0.4419 0.308 8.2 15.8339 0.9661 2079988 MixCom4_000221 Cc1cnc(CNc2cc(nc(n2)c3ccccc3)c4ccccc4F)nc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K15 compound treatment 0.1477 0.00598 0.18 0.1309 -0.0033 -0.09 0.0685 0.3344 2075142 MixCom4_000222 CN1C/2CCC1/C(=C\c3ccc(F)cc3)/C(=O)\C2=C\c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K16 compound treatment 0.1647 0.023 0.71 0.1643 0.0301 0.8 1.07 0.9982 2079989 MixCom4_000223 CC(Nc1cc(nc(n1)c2ccccc2)c3ccccc3F)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K17 compound treatment 0.1308 -0.0109 -0.34 0.1205 -0.0137 -0.37 -0.4972 -0.9992 2075143 MixCom4_000224 OC(CNCc1ccc(cc1)C(F)(F)F)CO/N=C/C2=C(Cl)c3cc(Cl)ccc3OC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K18 compound treatment 0.1249 -0.0168 -0.52 0.1165 -0.0177 -0.47 -0.7016 -0.9988 2079990 MixCom4_000225 OC1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K19 compound treatment 0.1552 0.0135 0.42 0.1395 0.0053 0.14 0.3946 0.8967 2075144 MixCom4_000226 CN(C)c1ccc(CC(C)(C)NC(=O)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K20 compound treatment 0.168 0.0263 0.81 0.1798 0.0456 1.22 1.4344 0.9808 2079991 MixCom4_000227 CN(Cc1ccccc1)c2cc(nc(n2)c3ccncc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K21 compound treatment 0.2229 0.0812 2.51 0.2078 0.0736 1.96 3.1629 0.9926 2075145 MixCom4_000228 CCOC(=O)c1nc(C)sc1C(=O)/C=C/N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K22 compound treatment 0.1365 -0.00522 -0.16 0.133 -0.0012 -0.03 -0.1368 -0.8313 2079992 MixCom4_000229 Cc1cnc(CNc2cc(nc(C)n2)c3cccc(c3)C(F)(F)F)nc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K23 mock treatment 0.1354 -0.00632 -0.2 0.1343 9.81E-5 0.0 -0.1364 -0.6976 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 K24 mock treatment 0.1438 0.00208 0.06 0.138 0.0038 0.1 0.1171 0.976 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L01 compound treatment 0.1371 -0.00462 -0.14 0.1144 -0.0198 -0.53 -0.4744 -0.8673 2079993 MixCom4_000230 CN1CCN(CC1)c2cc(nc(C)n2)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L02 compound treatment 0.1295 -0.0122 -0.38 0.1285 -0.0057 -0.15 -0.3747 -0.9199 1676216 MixCom4_000231 O=C(N1CCN(CC1)C2c3ccccc3-c4ccccc24)c5cccs5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L03 compound treatment 0.1325 -0.00922 -0.29 0.1179 -0.0163 -0.43 -0.509 -0.9791 2079995 MixCom4_000232 FC(F)(F)c1cccc(c1)c2cc(NC3CC3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L04 compound treatment 0.1314 -0.0103 -0.32 0.115 -0.0192 -0.51 -0.5877 -0.9741 2075101 MixCom4_000233 CC(C)(C)OC(=O)NC1CCNCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L05 compound treatment 0.158 0.0163 0.5 0.1321 -0.0021 -0.06 0.3163 0.6245 2079997 MixCom4_000234 OC(=O)CC1(CC(=O)N2CCCC2)CCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L06 mock treatment 0.1331 -0.00862 -0.27 0.1209 -0.0133 -0.35 -0.4393 -0.9901 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L07 compound treatment 0.1346 -0.00712 -0.22 0.1202 -0.014 -0.37 -0.4197 -0.9683 2079998 MixCom4_000235 CS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L08 mock treatment 0.1402 -0.00152 -0.05 0.128 -0.0062 -0.17 -0.1502 -0.8736 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L09 compound treatment 0.1319 -0.00982 -0.3 0.1211 -0.0131 -0.35 -0.4618 -0.9976 2079999 MixCom4_000236 CS(=O)(=O)c1ccc(NC2CCCCC2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L10 mock treatment 0.1229 -0.0188 -0.58 0.1232 -0.011 -0.29 -0.619 -0.9497 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L11 compound treatment 0.1239 -0.0178 -0.55 0.1187 -0.0155 -0.41 -0.682 -0.99 2080000 MixCom4_000237 CS(=O)(=O)c1ccc(NCc2ccccc2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L12 compound treatment 0.1161 -0.0256 -0.79 0.1189 -0.0153 -0.41 -0.8488 -0.9524 2080007 MixCom4_000238 Cc1ccccc1C(=O)N2CCc3nc4c(C)cccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L13 compound treatment 0.1286 -0.0131 -0.41 0.1177 -0.0165 -0.44 -0.5981 -0.9992 2080002 MixCom4_000239 CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L14 compound treatment 0.1807 0.039 1.21 0.1369 0.0027 0.07 0.9032 0.748 2080009 MixCom4_000240 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)Cc4cc(F)cc(F)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L15 compound treatment 0.1169 -0.0248 -0.77 0.1149 -0.0193 -0.51 -0.9067 -0.9811 2080003 MixCom4_000241 CS(=O)(=O)c1ccc(cc1)N2CCNCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L16 compound treatment 0.143 0.00128 0.04 0.123 -0.0112 -0.3 -0.1832 -0.6081 2080022 MixCom4_000242 CN1CCC(CC1)Nc2ccc3N(CCc3c2)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L17 compound treatment 0.1898 0.0481 1.49 0.1562 0.022 0.59 1.4661 0.9173 2080005 MixCom4_000243 CC(C)(C)C(=O)N1CCc2nc3ccccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L18 compound treatment 0.1265 -0.0152 -0.47 0.1204 -0.0138 -0.37 -0.5931 -0.9926 2080024 MixCom4_000244 COc1ccc(cc1)S(=O)(=O)N2CCCN(Cc3ccccc3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L19 compound treatment 0.1424 6.79E-4 0.02 0.1313 -0.0029 -0.08 -0.0399 -0.4972 2080006 MixCom4_000245 Fc1cccc(F)c1C(=O)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L20 compound treatment 0.1208 -0.0209 -0.65 0.1129 -0.0213 -0.57 -0.8591 -0.9979 2080029 MixCom4_000246 CCCN1CCC(CC1)N(C(=O)c2cccc(c2)C(F)(F)F)c3ccc4[nH]c(cc4c3)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L21 compound treatment 0.1844 0.0427 1.32 0.1792 0.045 1.2 1.7817 0.9989 2080008 MixCom4_000247 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)Cc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L22 compound treatment 0.1235 -0.0182 -0.56 0.1228 -0.0114 -0.3 -0.6134 -0.9581 2079746 MixCom4_000248 Clc1cccc(CNC(=O)C2CCN(Cc3cccnc3)CC2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L23 mock treatment 0.1499 0.00818 0.25 0.1372 0.003 0.08 0.2354 0.8873 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 L24 mock treatment 0.1379 -0.00382 -0.12 0.1358 0.0016 0.04 -0.0534 -0.4253 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M01 compound treatment 0.1408 -9.21E-4 -0.03 0.1352 9.98E-4 0.03 -0.0013 -0.0337 2075146 MixCom4_000249 COc1ccc(cc1)C(=O)NCc2ccc(cc2)N3CCN(C)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M02 compound treatment 0.1346 -0.00712 -0.22 0.1145 -0.0197 -0.53 -0.5272 -0.9255 2080010 MixCom4_000250 CN1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M03 compound treatment 0.1272 -0.0145 -0.45 0.1168 -0.0174 -0.46 -0.6456 -0.9999 2075147 MixCom4_000251 CN1CCN(CC1)c2ccc(CNC(=O)c3ccc(C)c(C)c3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M04 compound treatment 0.1214 -0.0203 -0.63 0.116 -0.0182 -0.49 -0.7876 -0.9919 2080011 MixCom4_000252 CN1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M05 compound treatment 0.1407 -0.00102 -0.03 0.1166 -0.0176 -0.47 -0.3542 -0.753 2075148 MixCom4_000253 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccccc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M06 compound treatment 0.1348 -0.00692 -0.21 0.127 -0.0072 -0.19 -0.2871 -0.9985 2080012 MixCom4_000254 Fc1ccc(cc1)c2cc(nc(n2)c3ccncc3)N4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M07 compound treatment 0.1317 -0.01 -0.31 0.1209 -0.0133 -0.35 -0.4699 -0.9977 2075149 MixCom4_000255 CN1CCN(CC1)c2ccc(CNS(=O)(=O)Cc3ccc(Cl)cc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M08 compound treatment 0.1359 -0.00582 -0.18 0.1294 -0.0048 -0.13 -0.2178 -0.9861 2080013 MixCom4_000256 CN(C)CCNc1cc(nc(C)n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M09 compound treatment 0.1518 0.0101 0.31 0.1717 0.0375 1.0 0.9274 0.8855 2075150 MixCom4_000257 OC(CNCc1ccco1)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M10 compound treatment 0.1233 -0.0184 -0.57 0.1231 -0.0111 -0.3 -0.6121 -0.9535 2080014 MixCom4_000258 Cc1nc(cc(n1)c2ccccc2F)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M11 compound treatment 0.1366 -0.00512 -0.16 0.1306 -0.0036 -0.1 -0.1799 -0.9713 1478188 MixCom4_000259 O=C(CN1C(=O)c2ccccc2C1=O)N3CCCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M12 compound treatment 0.1235 -0.0182 -0.56 0.1195 -0.0147 -0.39 -0.6756 -0.9843 2080015 MixCom4_000260 Cc1nc(cc(n1)c2ccccc2F)N3CCc4ccccc4C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M13 compound treatment 0.1371 -0.00462 -0.14 0.1245 -0.0097 -0.26 -0.284 -0.9608 2075151 MixCom4_000261 COc1cc2CCN(Cc2cc1OC)C(=O)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M14 compound treatment 0.1459 0.00418 0.13 0.0888 -0.0454 -1.21 -0.7647 -0.6281 2080016 MixCom4_000262 CCN(CC)c1cc(nc(n1)c2ccccc2)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M15 compound treatment 0.397 0.255 7.89 0.2479 0.114 3.03 7.726 0.9136 2075152 MixCom4_000263 O=C(COc1ccccc1)Nc2ccc3N4CCCC4COc3c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M16 compound treatment 0.192 0.0503 1.55 0.1863 0.0521 1.39 2.0818 0.9984 2080017 MixCom4_000264 CCN(CC)c1cc(nc(n1)c2cccnc2)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M17 compound treatment 0.1294 -0.0123 -0.38 0.1367 0.0025 0.07 -0.2223 -0.5748 2075153 MixCom4_000265 OC(CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1)CN3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M18 compound treatment 0.1148 -0.0269 -0.83 0.111 -0.0232 -0.62 -1.0262 -0.9893 2080018 MixCom4_000266 Fc1ccccc1c2cc(NCc3ccccc3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M19 compound treatment 0.1361 -0.00562 -0.17 0.1347 4.98E-4 0.01 -0.1135 -0.6512 1173337 MixCom4_000267 Clc1cccc(Cl)c1c2noc(CN3CCOCC3)n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M20 compound treatment 0.1461 0.00438 0.14 0.1271 -0.0071 -0.19 -0.0381 -0.1638 2080019 MixCom4_000268 Fc1ccccc1c2cc(NCC=C)nc(n2)c3ccncc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M21 compound treatment 0.1682 0.0265 0.82 0.1369 0.0027 0.07 0.6299 0.7663 2075154 MixCom4_000269 CN(C)/C=C/C(=O)c1csc(n1)c2ccc(cc2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M22 compound treatment 0.1441 0.00238 0.07 0.1265 -0.0077 -0.21 -0.0932 -0.4272 2080020 MixCom4_000270 Cc1nc(cc(n1)c2cccc(c2)C(F)(F)F)N3CCC4(CC3)OCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M23 mock treatment 0.1413 -4.21E-4 -0.01 0.1302 -0.004 -0.11 -0.0847 -0.7875 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 M24 mock treatment 0.1388 -0.00292 -0.09 0.14 0.0058 0.15 0.0455 0.2539 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N01 compound treatment 0.1329 -0.00882 -0.27 0.1025 -0.0317 -0.85 -0.7906 -0.8901 2080021 MixCom4_000271 Cc1nc(cc(n1)c2cccc(c2)C(F)(F)F)N3CCC(O)CC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N02 compound treatment 0.1354 -0.00632 -0.2 0.1231 -0.0111 -0.3 -0.3475 -0.9797 1188987 MixCom4_000272 CC(C)(C)C(=O)N1CCN(CC1)C2c3ccccc3-c4ccccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N03 compound treatment 0.1443 0.00258 0.08 0.132 -0.0022 -0.06 0.0149 0.1503 2080023 MixCom4_000273 FC(F)(F)c1cccc(c1)c2cc(NC3CC3)nc(n2)c4ccncc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N04 compound treatment 0.1209 -0.0208 -0.64 0.1278 -0.0064 -0.17 -0.576 -0.8647 1627910 MixCom4_000274 CN1CCN(CC1)c2ccc(NC(=O)c3ccccc3Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N05 compound treatment 0.1355 -0.00622 -0.19 0.1295 -0.0047 -0.13 -0.2247 -0.9785 2080025 MixCom4_000275 OC(=O)CC1(CC(=O)N2CCc3ccccc3C2)CCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N06 mock treatment 0.1497 0.00798 0.25 0.1264 -0.0078 -0.21 0.0274 0.0848 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N07 compound treatment 0.135 -0.00672 -0.21 0.1276 -0.0066 -0.18 -0.2714 -0.9966 2080026 MixCom4_000276 CS(=O)(=O)c1ccc(N2CCCCC2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N08 mock treatment 0.1411 -6.21E-4 -0.02 0.1256 -0.0086 -0.23 -0.1758 -0.7636 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N09 compound treatment 0.1413 -4.21E-4 -0.01 0.1212 -0.013 -0.35 -0.2544 -0.7331 2080027 MixCom4_000277 CC1CN(CC(C)O1)c2ccc(cc2F)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N10 mock treatment 0.1372 -0.00452 -0.14 0.1315 -0.0027 -0.07 -0.1498 -0.9525 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N11 compound treatment 0.1254 -0.0163 -0.5 0.1333 -9.02E-4 -0.02 -0.3739 -0.74 2080028 MixCom4_000278 CS(=O)(=O)c1ccc(NCc2ccco2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N12 compound treatment 0.2806 0.139 4.29 0.2872 0.153 4.08 5.9217 0.9997 2080032 MixCom4_000279 CCC(=O)N1CCc2nc3c(C)cccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N13 compound treatment 0.1401 -0.00162 -0.05 0.1291 -0.0051 -0.14 -0.1316 -0.908 2080030 MixCom4_000280 CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3c(F)cccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N14 compound treatment 0.1853 0.0436 1.35 0.1825 0.0483 1.29 1.8636 0.9997 2080034 MixCom4_000281 CC(C)CC(=O)N1CCc2nc3cccc(C)n3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N15 compound treatment 0.1214 -0.0203 -0.63 0.1143 -0.0199 -0.53 -0.8196 -0.9965 2080031 MixCom4_000282 CS(=O)(=O)c1ccc(N2CCNCC2)c(F)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N16 compound treatment 0.148 0.00628 0.19 0.124 -0.0102 -0.27 -0.055 -0.1647 2080036 MixCom4_000283 CN1CCC(CC1)N(C(=O)C2CC2)c3ccc4N(CCc4c3)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N17 compound treatment 0.1237 -0.018 -0.56 0.1201 -0.0141 -0.38 -0.66 -0.9817 2080033 MixCom4_000284 Clc1ccc(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)c(Cl)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N18 compound treatment 0.1375 -0.00422 -0.13 0.1289 -0.0053 -0.14 -0.1923 -0.9992 2080038 MixCom4_000285 COc1cccc(OC)c1C(=O)N2CCCN(Cc3ccccc3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N19 compound treatment 0.1367 -0.00502 -0.16 0.1343 9.81E-5 0.0 -0.1079 -0.6951 2080035 MixCom4_000286 Clc1ccc(cc1)C(=O)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N20 compound treatment 0.1231 -0.0186 -0.58 0.1202 -0.014 -0.37 -0.6712 -0.978 2080051 MixCom4_000287 CCCN1CCC(CC1)N(C2CC2)C(=O)C(c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N21 compound treatment 0.2068 0.0651 2.01 0.2049 0.0707 1.89 2.7561 0.9995 2080037 MixCom4_000288 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)C4CCCCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N22 compound treatment 0.1301 -0.0116 -0.36 0.1181 -0.0161 -0.43 -0.5577 -0.9961 2080053 MixCom4_000289 COc1ccc(cc1)c2cnc(NCCN(C)C)nc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N23 mock treatment 0.1401 -0.00162 -0.05 0.1265 -0.0077 -0.21 -0.1807 -0.8546 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 N24 mock treatment 0.1352 -0.00652 -0.2 0.1301 -0.0041 -0.11 -0.2199 -0.9587 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O01 compound treatment 0.1253 -0.0164 -0.51 0.1129 -0.0213 -0.57 -0.7607 -0.9984 2075155 MixCom4_000290 CN1CCN(CC1)c2ccc(CNC(=O)c3csc4ccccc34)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O02 compound treatment 0.112 -0.0297 -0.92 0.1099 -0.0243 -0.65 -1.1081 -0.9854 2080039 MixCom4_000291 OC1CCN(CC1)c2cc(nc(n2)c3ccccc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O03 compound treatment 0.1273 -0.0144 -0.45 0.1124 -0.0218 -0.58 -0.7264 -0.9914 2075156 MixCom4_000292 OC(CN1CCC(CC1)C(=O)c2ccc(F)cc2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O04 compound treatment 0.123 -0.0187 -0.58 0.1064 -0.0278 -0.74 -0.9336 -0.9925 2080040 MixCom4_000293 OC1CCN(CC1)c2cc(nc(n2)c3cccnc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O05 compound treatment 0.121 -0.0207 -0.64 0.1143 -0.0199 -0.53 -0.8284 -0.9956 2075157 MixCom4_000294 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccccc3C)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O06 compound treatment 0.1391 -0.00262 -0.08 0.1076 -0.0266 -0.71 -0.5589 -0.7828 2080041 MixCom4_000295 CN(Cc1ccccc1)c2cc(nc(n2)c3ccncc3)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O07 compound treatment 0.1204 -0.0213 -0.66 0.1205 -0.0137 -0.37 -0.7246 -0.9612 2075158 MixCom4_000296 CN1CCN(CC1)c2ccc(CNS(=O)(=O)Cc3cccc(c3)C(F)(F)F)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O08 compound treatment 0.1271 -0.0146 -0.45 0.1211 -0.0131 -0.35 -0.5668 -0.9919 2080042 MixCom4_000297 Cc1nc(NCCC#N)cc(n1)c2ccccc2F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O09 compound treatment 0.1428 0.00108 0.03 0.1239 -0.0103 -0.27 -0.1706 -0.6167 2075159 MixCom4_000298 Cn1cccc1CNCC(O)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O10 compound treatment 0.1189 -0.0228 -0.71 0.1077 -0.0265 -0.71 -0.9987 -1.0 2080043 MixCom4_000299 CN(Cc1ccccc1)c2cc(nc(C)n2)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O11 compound treatment 0.1194 -0.0223 -0.69 0.1221 -0.0121 -0.32 -0.7163 -0.94 1677557 MixCom4_000300 CC1CCN(CC1)C(=O)CN2C(=O)c3ccccc3C2=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O12 compound treatment 0.109 -0.0327 -1.01 0.1138 -0.0204 -0.54 -1.1002 -0.9576 2080044 MixCom4_000301 Cc1nc(NCCc2ccccc2)cc(n1)c3ccccc3F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O13 compound treatment 0.1192 -0.0225 -0.7 0.1188 -0.0154 -0.41 -0.7829 -0.9683 2075160 MixCom4_000302 COc1cc2CCN(Cc2cc1OC)C(=O)C3CCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O14 compound treatment 0.108 -0.0337 -1.04 0.118 -0.0162 -0.43 -1.0429 -0.9239 2080045 MixCom4_000303 Fc1ccccc1c2cc(nc(n2)c3ccccc3)N4CCOCC4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O15 compound treatment 0.1545 0.0128 0.4 0.1381 0.0039 0.1 0.3529 0.8637 2075161 MixCom4_000304 Cc1ccc(F)cc1S(=O)(=O)Nc2ccc3N4CCCC4COc3c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O16 compound treatment 0.1208 -0.0209 -0.65 0.1156 -0.0186 -0.5 -0.8082 -0.9914 2080046 MixCom4_000305 Fc1ccccc1c2cc(NCc3ccncc3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O17 compound treatment 0.1208 -0.0209 -0.65 0.1206 -0.0136 -0.36 -0.7139 -0.9626 2075162 MixCom4_000306 OC(CNCc1ccc(F)cc1)CO/N=C/C2=C(Cl)c3cc(Cl)ccc3OC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O18 compound treatment 0.1031 -0.0386 -1.19 0.1067 -0.0275 -0.73 -1.3631 -0.9726 2080047 MixCom4_000307 Fc1ccccc1c2cc(NCc3ccco3)nc(n2)c4cccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O19 compound treatment 0.1156 -0.0261 -0.81 0.1139 -0.0203 -0.54 -0.954 -0.9811 1606129 MixCom4_000308 Clc1cccc(Cl)c1c2noc(CN3CCCCC3)n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O20 compound treatment 0.1069 -0.0348 -1.08 0.1105 -0.0237 -0.63 -1.2083 -0.9678 2080048 MixCom4_000309 CN1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4ccccc4F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O21 compound treatment 0.1402 -0.00152 -0.05 0.132 -0.0022 -0.06 -0.0748 -0.9939 2075163 MixCom4_000310 CN(C)/C=C/C(=O)c1cc(no1)c2ccc(Cl)cc2Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O22 compound treatment 0.1184 -0.0233 -0.72 0.1133 -0.0209 -0.56 -0.9041 -0.9919 2080049 MixCom4_000311 CCN(CC)c1cc(nc(C)n1)c2cccc(c2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O23 mock treatment 0.1374 -0.00432 -0.13 0.1417 0.0075 0.2 0.0469 0.195 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 O24 mock treatment 0.1365 -0.00522 -0.16 0.1218 -0.0124 -0.33 -0.348 -0.9456 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P01 compound treatment 0.13 -0.0117 -0.36 0.132 -0.0022 -0.06 -0.2978 -0.8111 2080050 MixCom4_000312 Cc1nc(NCc2ccccc2)cc(n1)c3cccc(c3)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P02 compound treatment 0.1147 -0.027 -0.84 0.1121 -0.0221 -0.59 -1.0076 -0.9854 2075102 MixCom4_000313 NC(=O)C1=CN(Cc2ccc(Cl)cc2)CCC1C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P03 compound treatment 0.1214 -0.0203 -0.63 0.1107 -0.0235 -0.63 -0.8875 -1.0 2080052 MixCom4_000314 COc1ccc(cc1)c2cnc(nc2)N3CCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P04 compound treatment 0.1145 -0.0272 -0.84 0.1145 -0.0197 -0.53 -0.9667 -0.9742 1443609 MixCom4_000315 CN1CCN(CC1)c2ccc(NS(=O)(=O)c3ccccc3)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P05 compound treatment 0.1153 -0.0264 -0.82 0.1252 -0.009 -0.24 -0.7475 -0.8777 2080054 MixCom4_000316 Fc1ccc(CC(=O)N2CCNC(=O)CC2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P06 mock treatment 0.1288 -0.0129 -0.4 0.124 -0.0102 -0.27 -0.4749 -0.9824 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P07 compound treatment 0.1312 -0.0105 -0.33 0.125 -0.0092 -0.25 -0.4036 -0.9903 2080055 MixCom4_000317 CN1CCN(CC1)c2ccc(cc2F)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P08 mock treatment 0.1281 -0.0136 -0.42 0.1287 -0.0055 -0.15 -0.4016 -0.9003 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P09 compound treatment 0.127 -0.0147 -0.46 0.1443 0.0101 0.27 -0.1315 -0.2486 2080056 MixCom4_000318 CN(C)CCNc1ccc(cc1)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P10 compound treatment 0.1743 0.0326 1.01 0.1934 0.0592 1.58 1.8286 0.9765 2080057 MixCom4_000319 CC(C)CC(=O)N1CCc2nc3c(C)cccn3c(=O)c2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P11 compound treatment 0.1237 -0.018 -0.56 0.114 -0.0202 -0.54 -0.775 -0.9999 2080058 MixCom4_000320 CS(=O)(=O)c1ccc(cc1)N2CCc3ccccc3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P12 compound treatment 0.2141 0.0724 2.24 0.2003 0.0661 1.76 2.829 0.993 2080059 MixCom4_000321 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)c4cccc(c4)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P13 compound treatment 0.1114 -0.0303 -0.94 0.1181 -0.0161 -0.43 -0.9666 -0.9373 2080060 MixCom4_000322 CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P14 compound treatment 0.1191 -0.0226 -0.7 0.1296 -0.0046 -0.12 -0.5814 -0.8186 2080061 MixCom4_000323 Cc1cccc2nc3CCN(Cc3c(=O)n12)C(=O)c4ccc(cc4)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P15 compound treatment 0.126 -0.0157 -0.49 0.1465 0.0123 0.33 -0.1119 -0.1908 2080062 MixCom4_000324 CC(=O)N1CCCN(CC1)c2ccc(cc2)S(=O)(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P16 compound treatment 0.125 -0.0167 -0.52 0.1232 -0.011 -0.29 -0.5731 -0.9639 2080063 MixCom4_000325 CN1CCC(CC1)N(C(=O)c2ccc(cc2)C(F)(F)F)c3ccc4N(CCc4c3)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P17 compound treatment 0.1647 0.023 0.71 0.1836 0.0494 1.32 1.4339 0.9581 2080064 MixCom4_000326 O=C(Cc1ccccc1)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P18 compound treatment 0.1252 -0.0165 -0.51 0.1149 -0.0193 -0.51 -0.7252 -1.0 2080065 MixCom4_000327 COc1cccc(OC)c1CN2CCC(CC2)NCCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P19 compound treatment 0.1172 -0.0245 -0.76 0.1219 -0.0123 -0.33 -0.7682 -0.9297 2080066 MixCom4_000328 Cc1ccccc1C(=O)N2CCc3nc4ccccn4c(=O)c3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P20 compound treatment 0.1156 -0.0261 -0.81 0.1259 -0.0083 -0.22 -0.7277 -0.8689 2080067 MixCom4_000329 O=C(NCCN1CCOCC1)c2cccc3cc[nH]c23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P21 compound treatment 0.1307 -0.011 -0.34 0.1345 2.98E-4 0.01 -0.2354 -0.6904 2080068 MixCom4_000330 Cc1cccn2c(=O)c3CN(CCc3nc12)C(=O)Cc4cc(F)cc(F)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P22 compound treatment 0.1222 -0.0195 -0.6 0.1112 -0.023 -0.61 -0.8606 -1.0 2080069 MixCom4_000331 CN1CCN(CC1)c2nc3ccccc3n4ccnc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P23 mock treatment 0.1302 -0.0115 -0.36 0.12 -0.0142 -0.38 -0.5197 -0.9995 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1306 P24 mock treatment 0.1338 -0.00792 -0.24 0.1418 0.0076 0.2 -0.0299 -0.0942 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A01 compound treatment 0.1714 0.0163 0.5 0.1769 5.23E-4 0.01 0.3658 0.7264 2065275 ICCB5_000001 O=C(N[C@@H]1[C@@H](COC(=O)c2ccccc2)Nc3cc4OCOc4cc13)OCc5ccccc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A02 compound treatment 0.153 -0.00212 -0.07 0.146 -0.0304 -0.81 -0.6192 -0.7619 2065276 ICCB5_000002 COCCOCOc1ccc2N([C@@H](Cc2c1)C(O)C=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A03 compound treatment 0.133 -0.0221 -0.68 0.13 -0.0464 -1.24 -1.3582 -0.961 2065277 ICCB5_000003 OC[C@@H]1[C@@H](NC(=O)OCc2ccccc2)c3cc4OCOc4cc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A04 compound treatment 0.1397 -0.0154 -0.48 0.1362 -0.0402 -1.07 -1.0948 -0.9336 2065278 ICCB5_000004 COCCOCOc1ccc2[C@H](NC(=O)[C@H](C)NC(=O)OCc3ccccc3)[C@@H](COC(=O)c4ccccc4)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A05 compound treatment 0.1382 -0.0169 -0.52 0.141 -0.0354 -0.94 -1.0371 -0.9614 2065279 ICCB5_000005 O=C(N[C@@H]1[C@@H](COC(=O)c2ccccc2)N(C(=O)OCC3c4ccccc4-c5ccccc35)c6cc7OCOc7cc16)OCc8ccccc8 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A06 compound treatment 0.1296 -0.0255 -0.79 0.1249 -0.0515 -1.37 -1.5287 -0.9655 2065280 ICCB5_000006 COCCOCOc1ccc2[C@H](NC(=O)OCC=C)[C@H](Oc2c1)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A07 compound treatment 0.1563 0.00118 0.04 0.1583 -0.0181 -0.48 -0.3151 -0.6518 2065281 ICCB5_000007 ClC(Cl)(Cl)COC(=O)N1[C@H](COC(=O)c2ccccc2)[C@@H](NC(=O)OCc3ccccc3)c4cc5OCOc5cc14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A08 compound treatment 0.149 -0.00612 -0.19 0.1641 -0.0123 -0.33 -0.3654 -0.9661 2065282 ICCB5_000008 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A09 compound treatment 0.3335 0.178 5.52 0.5436 0.367 9.79 10.8247 0.9631 2065283 ICCB5_000009 O=C(N[C@@H]1[C@H]2C=CC(=O)N2c3cc4OCOc4cc13)OCc5ccccc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A10 compound treatment 0.1547 -4.22E-4 -0.01 0.1475 -0.0289 -0.77 -0.5537 -0.719 2065284 ICCB5_000010 COCCOCOc1ccc2[C@H](N)[C@H](Oc2c1)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A11 compound treatment 0.1801 0.025 0.77 0.2082 0.0318 0.85 1.1462 0.9989 2065285 ICCB5_000011 COCCOCOc1ccc2N[C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCc4ccccc4)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A12 compound treatment 0.1734 0.0183 0.57 0.1722 -0.00418 -0.11 0.3209 0.557 2065286 ICCB5_000012 COCCOCOc1ccc2[C@H](NC(=O)OCC=C)[C@H](Oc2c1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A13 compound treatment 0.1853 0.0302 0.93 0.1752 -0.00118 -0.03 0.6377 0.6829 2065287 ICCB5_000013 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCc4ccccc4)c2c1)C(=O)OCC(Cl)(Cl)Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A14 compound treatment 0.1554 2.78E-4 0.01 0.1822 0.00582 0.16 0.1159 0.7451 2065288 ICCB5_000014 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A15 compound treatment 0.1793 0.0242 0.75 0.175 -0.00138 -0.04 0.5027 0.6716 2065289 ICCB5_000015 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCC=C)c2c1)C(=O)OCC(Cl)(Cl)Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A16 compound treatment 0.1657 0.0106 0.33 0.163 -0.0134 -0.36 -0.0209 -0.0432 2065290 ICCB5_000016 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1NCc3ccc(Br)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A17 compound treatment 0.1766 0.0215 0.66 0.1874 0.011 0.29 0.6775 0.9328 2065291 ICCB5_000017 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCc4ccccc4)c2c1)C(=O)OC(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A18 compound treatment 0.1528 -0.00232 -0.07 0.1524 -0.024 -0.64 -0.5029 -0.7816 2065292 ICCB5_000018 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A19 compound treatment 0.1632 0.00808 0.25 0.1577 -0.0187 -0.5 -0.1755 -0.315 2065293 ICCB5_000019 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCc4ccccc4)c2c1)C(=O)OCC[Si](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A20 compound treatment 0.1351 -0.02 -0.62 0.1342 -0.0422 -1.12 -1.2331 -0.9605 2065294 ICCB5_000020 COCCOCOc1ccc2[C@@H]([C@@H](CO)Oc2c1)N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A21 compound treatment 0.1518 -0.00332 -0.1 0.1408 -0.0356 -0.95 -0.7435 -0.7791 2065295 ICCB5_000021 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCC=C)c2c1)C(=O)OCC[Si](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A22 compound treatment 0.1417 -0.0134 -0.42 0.1446 -0.0318 -0.85 -0.8927 -0.9461 2065296 ICCB5_000022 COCCOCOc1ccc2[C@@H]([C@H](Oc2c1)[C@@H](O)CC=C)N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A23 mock treatment 0.1584 0.00328 0.1 0.1561 -0.0203 -0.54 -0.3107 -0.5647 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 A24 mock treatment 0.1555 3.78E-4 0.01 0.1651 -0.0113 -0.3 -0.2044 -0.6791 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B01 compound treatment 0.112 -0.0431 -1.33 0.1177 -0.0587 -1.56 -2.0493 -0.9968 2065297 ICCB5_000023 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B02 compound treatment 0.1385 -0.0166 -0.51 0.1499 -0.0265 -0.71 -0.8627 -0.9878 2065298 ICCB5_000024 CCOC(=O)[C@@H]1OC(C)(C)N([C@H]1c2cc(OCOCCOC)ccc2[N+](=O)[O-])C(=O)OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B03 compound treatment 0.1253 -0.0298 -0.92 0.1189 -0.0575 -1.53 -1.7359 -0.9704 2065299 ICCB5_000025 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B04 compound treatment 0.1518 -0.00332 -0.1 0.1613 -0.0151 -0.4 -0.3569 -0.8601 2065300 ICCB5_000026 CCOC(=O)C[C@@H]1Nc2cc3OCOc3cc2[C@H]4[C@H]1OC(C)(C)N4C(=O)OCc5ccccc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B05 compound treatment 0.1031 -0.052 -1.61 0.1001 -0.0763 -2.03 -2.5758 -0.9933 2065301 ICCB5_000027 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B06 compound treatment 0.1392 -0.0159 -0.49 0.1339 -0.0425 -1.13 -1.1491 -0.9304 2065302 ICCB5_000028 CCOC(=O)[C@H]1Nc2ccc(OCOCCOC)cc2C[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B07 compound treatment 0.1347 -0.0204 -0.63 0.1326 -0.0438 -1.17 -1.272 -0.9584 2065303 ICCB5_000029 CCCCCC/C=C\CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B08 compound treatment 0.1644 0.00928 0.29 0.1709 -0.00548 -0.15 0.0996 0.3094 2065304 ICCB5_000030 COCCOCOc1ccc2N([C@H](CO[Si](C)(C)C(C)(C)C)[C@H](Cc2c1)OC(=O)OCC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B09 compound treatment 0.1521 -0.00302 -0.09 0.1757 -6.77E-4 -0.02 -0.0789 -0.8285 2065305 ICCB5_000031 CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B10 compound treatment 0.1526 -0.00252 -0.08 0.1774 0.00102 0.03 -0.0359 -0.4341 2065306 ICCB5_000032 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](Cc2cc(O)ccc2N1C(=O)OCC=C)OC(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B11 compound treatment 0.1381 -0.017 -0.53 0.124 -0.0524 -1.4 -1.3598 -0.9111 2065307 ICCB5_000033 CCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B12 compound treatment 0.1485 -0.00662 -0.2 0.1846 0.00822 0.22 0.0102 0.0341 2065308 ICCB5_000034 COCCOCOc1ccc2N([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)Cc2c1)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B13 compound treatment 0.1608 0.00568 0.18 0.1787 0.00232 0.06 0.168 0.902 2065309 ICCB5_000035 CCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B14 compound treatment 0.157 0.00188 0.06 0.1824 0.00602 0.16 0.1546 0.9054 2065310 ICCB5_000036 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2Cc3cc(O)ccc3N1C(=O)/C=C\CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B15 compound treatment 0.1497 -0.00542 -0.17 0.1457 -0.0307 -0.82 -0.697 -0.8347 2065311 ICCB5_000037 CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B16 compound treatment 0.1528 -0.00232 -0.07 0.19 0.0136 0.36 0.2061 0.5566 2065312 ICCB5_000038 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2Cc3cc4OCOc4cc3N1C(=O)/C=C\CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B17 compound treatment 0.1623 0.00718 0.22 0.1497 -0.0267 -0.71 -0.346 -0.4644 2065313 ICCB5_000039 CCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B18 compound treatment 0.1575 0.00238 0.07 0.1818 0.00542 0.14 0.1542 0.9508 2065314 ICCB5_000040 OC[C@@H]1[C@@H]2Cc3cc4OCOc4cc3N1C(=O)/C=C\CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B19 compound treatment 0.1522 -0.00292 -0.09 0.1346 -0.0418 -1.11 -0.8516 -0.762 2065315 ICCB5_000041 CCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B20 compound treatment 0.1455 -0.00962 -0.3 0.1708 -0.00558 -0.15 -0.3156 -0.9486 2065316 ICCB5_000042 CC(C)(C)C(=O)OC[C@@H]1[C@@H]2Cc3cc4OCOc4cc3N1C(=O)/C=C\CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B21 compound treatment 0.1454 -0.00972 -0.3 0.141 -0.0354 -0.94 -0.8796 -0.8884 2065317 ICCB5_000043 CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B22 compound treatment 0.1529 -0.00222 -0.07 0.1377 -0.0387 -1.03 -0.7779 -0.7525 2065318 ICCB5_000044 C[Si](C)(CBr)OC[C@@H]1[C@@H]2Cc3cc4OCOc4cc3N1C(=O)/C=C\CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B23 mock treatment 0.1616 0.00648 0.2 0.1748 -0.00158 -0.04 0.1119 0.5467 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 B24 mock treatment 0.1532 -0.00192 -0.06 0.1547 -0.0217 -0.58 -0.4508 -0.7757 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C01 compound treatment 0.1357 -0.0194 -0.6 0.1233 -0.0531 -1.42 -1.4255 -0.9271 2065319 ICCB5_000045 COCCOCOc1ccc2N([C@H](CO)[C@@H](NC(=O)OCC=C)c2c1)C(=O)OCC[Si](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C02 compound treatment 0.1338 -0.0213 -0.66 0.116 -0.0604 -1.61 -1.6047 -0.9223 2065320 ICCB5_000046 COCCOCOc1ccc2[C@@H]([C@H](Oc2c1)[C@H](O)CC=C)N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C03 compound treatment 0.1472 -0.00792 -0.24 0.1257 -0.0507 -1.35 -1.1288 -0.8219 2065321 ICCB5_000047 CCOC(=O)/C=C/[C@@H]1[C@@H](NC(=O)OCC=C)c2cc(OCOCCOC)ccc2N1C(=O)OCC[Si](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C04 compound treatment 0.142 -0.0131 -0.41 0.1361 -0.0403 -1.07 -1.0464 -0.9114 2065322 ICCB5_000048 COCCOCOc1ccc2[C@H]3[C@H](Oc2c1)[C@@H](CC=CC(=O)N3Cc4ccc(Br)cc4)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C05 compound treatment 0.1704 0.0153 0.47 0.204 0.0276 0.74 0.8549 0.977 2065323 ICCB5_000049 CCOC(=O)/C=C/[C@H]1Nc2ccc(OCOCCOC)cc2[C@@H]1NC(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C06 compound treatment 0.1443 -0.0108 -0.33 0.1422 -0.0342 -0.91 -0.8811 -0.9075 2065324 ICCB5_000050 COCCOCOc1ccc2[C@H]3[C@H](Oc2c1)[C@H](CC=CC(=O)N3Cc4ccc(Br)cc4)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C07 compound treatment 0.1505 -0.00462 -0.14 0.1606 -0.0158 -0.42 -0.3986 -0.897 2065325 ICCB5_000051 CCOC(=O)C[C@@H]1N[C@@H](C)C(=O)N2[C@H]1[C@@H](NC(=O)OCC=C)c3cc(OCOCCOC)ccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C08 compound treatment 0.1458 -0.00932 -0.29 0.1657 -0.0107 -0.28 -0.4052 -1.0 2065326 ICCB5_000052 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2C[C@@H]1O[Si](CC)(CC)CC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C09 compound treatment 0.1804 0.0253 0.78 0.1839 0.00752 0.2 0.6946 0.8607 2065327 ICCB5_000053 CCOC(=O)/C=C/[C@@H]1[C@@H](NC(=O)OCC=C)c2cc(OCOCCOC)ccc2N1C(=O)OCC3c4ccccc4-c5ccccc35 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C10 compound treatment 0.1771 0.022 0.68 0.1763 -7.74E-5 0.0 0.4791 0.705 2065328 ICCB5_000054 COCCOCOc1ccc2C[C@H](O)[C@@H](CO)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C11 compound treatment 0.1949 0.0398 1.23 0.2228 0.0464 1.24 1.7451 1.0 2065329 ICCB5_000055 CCOC(=O)/C=C/[C@@H]1[C@@H](NC(=O)OCC=C)c2cc(O)ccc2N1C(=O)OCC3c4ccccc4-c5ccccc35 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C12 compound treatment 0.1581 0.00298 0.09 0.1633 -0.0131 -0.35 -0.1815 -0.5031 2065330 ICCB5_000056 COCCOCOc1ccc2C[C@H](OC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c4ccccc4[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C13 compound treatment 0.1623 0.00718 0.22 0.1748 -0.00158 -0.04 0.1272 0.5631 2065331 ICCB5_000057 COCCOCOc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)CCC=C)c2c1)C(=O)CCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C14 compound treatment 0.1593 0.00418 0.13 0.175 -0.00138 -0.04 0.0654 0.4868 2065332 ICCB5_000058 CCOC(=O)[C@H](Cc1ccccc1)NC[C@H]2Oc3cc(OCOCCOC)ccc3C[C@@H]2O[Si](CC)(CC)CC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C15 compound treatment 0.142 -0.0131 -0.41 0.1818 0.00542 0.14 -0.1847 -0.4287 2065333 ICCB5_000059 Oc1ccc2N([C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)CCC=C)c2c1)C(=O)CCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C16 compound treatment 0.19 0.0349 1.08 0.1854 0.00902 0.24 0.9328 0.8441 2065334 ICCB5_000060 CCOC(=O)[C@H](Cc1ccccc1)N(C[C@H]2Oc3cc(OCOCCOC)ccc3C[C@@H]2O[Si](CC)(CC)CC)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C17 compound treatment 0.1816 0.0265 0.82 0.1818 0.00542 0.14 0.6812 0.8193 2065335 ICCB5_000061 COCCOCOc1ccc2N3[C@H](COC(=O)c4ccccc4)[C@@H](NC(=O)CC/C=C/CCC3=O)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C18 compound treatment 0.1702 0.0151 0.47 0.186 0.00962 0.26 0.5112 0.9604 2065336 ICCB5_000062 CCOC(=O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C19 compound treatment 0.1966 0.0415 1.28 0.3166 0.14 3.74 3.5509 0.8983 2065337 ICCB5_000063 CCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C20 compound treatment 0.1472 -0.00792 -0.24 0.1495 -0.0269 -0.72 -0.68 -0.8978 2065338 ICCB5_000064 CCOC(=O)[C@H]1Oc2cc(OCc3ccccc3)ccc2C[C@@H]1O[Si](CC)(CC)CC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C21 compound treatment 0.1685 0.0134 0.41 0.2193 0.0429 1.14 1.1019 0.9054 2065339 ICCB5_000065 CCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C22 compound treatment 0.1386 -0.0165 -0.51 0.1386 -0.0378 -1.01 -1.0736 -0.9505 2065340 ICCB5_000066 O=Cc1ccc(OCc2ccccc2)cc1OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C23 mock treatment 0.1558 6.78E-4 0.02 0.1614 -0.015 -0.4 -0.2676 -0.6691 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 C24 mock treatment 0.1561 9.78E-4 0.03 0.173 -0.00338 -0.09 -0.0423 -0.4452 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D01 compound treatment 0.1343 -0.0208 -0.64 0.1291 -0.0473 -1.26 -1.3467 -0.9514 2065341 ICCB5_000067 CCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D02 compound treatment 0.1858 0.0307 0.95 0.2157 0.0393 1.05 1.4123 0.9988 2065342 ICCB5_000068 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2Cc3cc4OCOc4cc3N1C(=O)OC/C=C/CCC(=O)O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D03 compound treatment 0.1354 -0.0197 -0.61 0.1378 -0.0386 -1.03 -1.1586 -0.9689 2065343 ICCB5_000069 CCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D04 compound treatment 0.1472 -0.00792 -0.24 0.1413 -0.0351 -0.94 -0.8346 -0.8632 2065344 ICCB5_000070 CCOC(=O)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D05 compound treatment 0.1749 0.0198 0.61 0.1694 -0.00698 -0.19 0.3009 0.4707 2065345 ICCB5_000071 CCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D06 compound treatment 0.2193 0.0642 1.98 0.2391 0.0627 1.67 2.586 0.9964 2065346 ICCB5_000072 CCOC(=O)[C@@H]1OC(C)(C)N([C@H]1c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])C(=O)OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D07 compound treatment 0.1409 -0.0142 -0.44 0.1272 -0.0492 -1.31 -1.2382 -0.8953 2065347 ICCB5_000073 CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D08 compound treatment 0.2232 0.0681 2.11 0.2515 0.0751 2.0 2.9051 0.9997 2065348 ICCB5_000074 CCOC(=O)C[C@@H]1Nc2cc3OCOc3cc2[C@@H]4OC(C)(C)O[C@H]41 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D09 compound treatment 0.1133 -0.0418 -1.29 0.1206 -0.0558 -1.49 -1.9662 -0.9976 2065349 ICCB5_000075 CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D10 compound treatment 0.1415 -0.0136 -0.42 0.1708 -0.00558 -0.15 -0.403 -0.9022 2065350 ICCB5_000076 CCOC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc4OCOc4cc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D11 compound treatment 0.1279 -0.0272 -0.84 0.129 -0.0474 -1.26 -1.4886 -0.9805 2065351 ICCB5_000077 CCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D12 compound treatment 0.1735 0.0184 0.57 0.1839 0.00752 0.2 0.5437 0.9021 2065352 ICCB5_000078 CCOC(=O)C[C@H]1[C@H](O)[C@@H](O)c2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D13 compound treatment 0.1171 -0.038 -1.18 0.121 -0.0554 -1.48 -1.8756 -0.9936 2065353 ICCB5_000079 CCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D14 compound treatment 0.172 0.0169 0.52 0.1852 0.00882 0.24 0.5354 0.9352 2065354 ICCB5_000080 CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1c2cc3OCOc3cc2NCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D15 compound treatment 0.1182 -0.0369 -1.14 0.1367 -0.0397 -1.06 -1.5555 -0.9993 2065355 ICCB5_000081 CCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D16 compound treatment 0.1754 0.0203 0.63 0.2107 0.0343 0.92 1.0906 0.983 2065356 ICCB5_000082 CC(C)(C)[Si](C)(C)O[C@H]([C@H]1OC(=O)C=C1)c2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D17 compound treatment 0.116 -0.0391 -1.21 0.1167 -0.0597 -1.59 -1.9807 -0.9909 2065357 ICCB5_000083 CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D18 compound treatment 0.1946 0.0395 1.22 0.1716 -0.00478 -0.13 0.7732 0.6299 2065358 ICCB5_000084 CCOC(=O)C[C@@H]1C[C@H]2[C@H](O)[C@@H](O1)c3cc4OCOc4cc3N2C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D19 compound treatment 0.1573 0.00218 0.07 0.1419 -0.0345 -0.92 -0.6024 -0.6535 2065359 ICCB5_000085 CCCCCC/C=C\CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D20 compound treatment 0.1574 0.00228 0.07 0.1717 -0.00468 -0.12 -0.0384 -0.2679 2065360 ICCB5_000086 COC(=O)C[C@@H]1C[C@H]2[C@H](O)[C@@H](O1)c3cc4OCOc4cc3N2C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D21 compound treatment 0.1289 -0.0262 -0.81 0.1347 -0.0417 -1.11 -1.3592 -0.988 2065361 ICCB5_000087 CCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D22 compound treatment 0.1574 0.00228 0.07 0.187 0.0106 0.28 0.2501 0.8569 2065362 ICCB5_000088 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N([C@H]2CCO)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D23 mock treatment 0.1631 0.00798 0.25 0.2125 0.0361 0.96 0.8556 0.8604 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 D24 mock treatment 0.1468 -0.00832 -0.26 0.186 0.00962 0.26 -5.0E-4 -0.0015 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E01 compound treatment 0.1628 0.00768 0.24 0.1486 -0.0278 -0.74 -0.3559 -0.4575 2065363 ICCB5_000089 CCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E02 compound treatment 0.1717 0.0166 0.51 0.1704 -0.00598 -0.16 0.2498 0.4653 2065364 ICCB5_000090 O=CCc1ccc(OCc2ccccc2)cc1OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E03 compound treatment 0.1663 0.0112 0.35 0.1493 -0.0271 -0.72 -0.2661 -0.3324 2065365 ICCB5_000091 CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E04 compound treatment 0.1595 0.00438 0.14 0.1452 -0.0312 -0.83 -0.4921 -0.5843 2065366 ICCB5_000092 CCOC(=O)/C=C/Cc1ccc(OCc2ccccc2)cc1OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E05 compound treatment 0.2273 0.0722 2.23 0.1457 -0.0307 -0.82 0.9999 0.4206 2065367 ICCB5_000093 CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E06 compound treatment 0.1595 0.00438 0.14 0.1481 -0.0283 -0.75 -0.4374 -0.571 2065368 ICCB5_000094 CCOC(=O)[C@H](O)[C@@H](O)Cc1ccc(OCc2ccccc2)cc1OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E07 compound treatment 0.2868 0.132 4.07 0.2265 0.0501 1.34 3.8245 0.8924 2065369 ICCB5_000095 CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E08 compound treatment 0.2565 0.101 3.14 0.2507 0.0743 1.98 3.6182 0.9755 2065370 ICCB5_000096 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)Cc2ccc(OCc3ccccc3)cc2OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E09 compound treatment 0.1673 0.0122 0.38 0.187 0.0106 0.28 0.4666 0.9901 2065371 ICCB5_000097 CCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c2cc(OCOCCOC)ccc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E10 compound treatment 0.1509 -0.00422 -0.13 0.1612 -0.0152 -0.4 -0.3785 -0.8901 2065372 ICCB5_000098 COCCOCOc1ccc(C=C)c(OCc2ccccc2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E11 compound treatment 0.2001 0.045 1.39 0.2213 0.0449 1.2 1.8306 0.9972 2065373 ICCB5_000099 COCCOCOc1ccc([N+](=O)[O-])c(c1)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E12 compound treatment 0.342 0.187 5.78 0.3004 0.124 3.31 6.425 0.9649 2065374 ICCB5_000100 CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E13 compound treatment 0.2402 0.0851 2.63 0.1884 0.012 0.32 2.0871 0.7874 2065375 ICCB5_000101 COCCOCOc1ccc([N+](=O)[O-])c(c1)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)COC(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E14 compound treatment 0.1497 -0.00542 -0.17 0.1888 0.0124 0.33 0.1157 0.3116 2065376 ICCB5_000102 COCCOCOc1ccc(CC=O)c(OCc2ccccc2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E15 compound treatment 0.2807 0.126 3.88 0.3006 0.124 3.31 5.0883 0.9969 2065377 ICCB5_000103 COCCOCOc1ccc([N+](=O)[O-])c(c1)[C@H](NC(=O)OCc2ccccc2)[C@H](COC(=O)c3ccccc3)OS(=O)(=O)c4ccc(C)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E16 compound treatment 0.1691 0.014 0.43 0.1497 -0.0267 -0.71 -0.1973 -0.2371 2065378 ICCB5_000104 CCOC(=O)/C=C/Cc1ccc(OCOCCOC)cc1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E17 compound treatment 0.2341 0.079 2.44 0.2149 0.0385 1.03 2.4534 0.9259 2065285 ICCB5_000105 COCCOCOc1ccc2N[C@H](COC(=O)c3ccccc3)[C@@H](NC(=O)OCc4ccccc4)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E18 compound treatment 0.1904 0.0353 1.09 0.2016 0.0252 0.67 1.247 0.973 2065379 ICCB5_000106 CCOC(=O)[C@H](O)[C@@H](O)Cc1ccc(OCOCCOC)cc1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E19 compound treatment 0.2045 0.0494 1.53 0.241 0.0646 1.72 2.2982 0.9982 2065380 ICCB5_000107 CCOC(=O)/C=C/c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E20 compound treatment 0.2695 0.114 3.54 0.2637 0.0873 2.33 4.1476 0.9794 2065381 ICCB5_000108 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E21 compound treatment 0.2208 0.0657 2.03 0.3072 0.131 3.49 3.9029 0.9669 2065382 ICCB5_000109 CCOC(=O)[C@H](O)[C@@H](O)c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E22 compound treatment 0.161 0.00588 0.18 0.1807 0.00432 0.12 0.21 0.9758 2065383 ICCB5_000110 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2C[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E23 mock treatment 0.1693 0.0142 0.44 0.1785 0.00212 0.06 0.3501 0.7918 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 E24 mock treatment 0.1591 0.00398 0.12 0.194 0.0176 0.47 0.4193 0.8631 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F01 compound treatment 0.1325 -0.0226 -0.7 0.1294 -0.047 -1.25 -1.3804 -0.9621 2065384 ICCB5_000111 CCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F02 compound treatment 0.1704 0.0153 0.47 0.1671 -0.00928 -0.25 0.1592 0.2984 2065385 ICCB5_000112 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N[C@H]2CCO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F03 compound treatment 0.1289 -0.0262 -0.81 0.1324 -0.044 -1.17 -1.4026 -0.9838 2065386 ICCB5_000113 CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F04 compound treatment 0.2115 0.0564 1.74 0.4131 0.237 6.31 5.6963 0.8698 2065387 ICCB5_000114 CCOC(=O)C[C@@H]1Nc2ccc(O)cc2[C@@H]3OC(C)(C)O[C@H]31 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F05 compound treatment 0.1471 -0.00802 -0.25 0.1335 -0.0429 -1.14 -0.9839 -0.841 2065388 ICCB5_000115 CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F06 compound treatment 0.1871 0.032 0.99 0.1841 0.00772 0.21 0.8449 0.8364 2065389 ICCB5_000116 CCOC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc(O)ccc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F07 compound treatment 0.1447 -0.0104 -0.32 0.1178 -0.0586 -1.56 -1.3324 -0.8354 2065390 ICCB5_000117 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F08 compound treatment 0.1825 0.0274 0.85 0.2998 0.123 3.29 2.9258 0.861 2065391 ICCB5_000118 CCOC(=O)C[C@@H]1Nc2ccc(OC(=O)OCC=C)cc2[C@@H]3OC(C)(C)O[C@H]31 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F09 compound treatment 0.146 -0.00912 -0.28 0.1194 -0.057 -1.52 -1.2738 -0.8243 2065392 ICCB5_000119 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F10 compound treatment 0.274 0.119 3.68 0.2801 0.104 2.77 4.5552 0.9902 2065393 ICCB5_000120 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N([C@H]2CCO)C(=O)OCc5ccccc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F11 compound treatment 0.158 0.00288 0.09 0.1674 -0.00898 -0.24 -0.1063 -0.4164 2065394 ICCB5_000121 CCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F12 compound treatment 0.2622 0.107 3.31 0.2522 0.0758 2.02 3.7711 0.972 2065395 ICCB5_000122 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N([C@H]2CCOC(=O)OCc5ccccc5)C(=O)OCc6ccccc6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F13 compound treatment 0.1403 -0.0148 -0.46 0.1308 -0.0456 -1.22 -1.1835 -0.9111 2065396 ICCB5_000123 CCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F14 compound treatment 0.2467 0.0916 2.83 0.4224 0.246 6.56 6.6414 0.9295 2065397 ICCB5_000124 CC1(C)O[C@@H]2[C@@H](O1)c3cc(O)ccc3N[C@H]2CCOC(=O)OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F15 compound treatment 0.1751 0.02 0.62 0.1545 -0.0219 -0.58 0.0244 0.0287 2065398 ICCB5_000125 CCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F16 compound treatment 0.1798 0.0247 0.76 0.1686 -0.00778 -0.21 0.393 0.4969 2065399 ICCB5_000126 CC1(C)O[C@@H]2[C@@H](O1)c3cc(O)ccc3N([C@H]2CCOC(=O)OCc4ccccc4)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F17 compound treatment 0.1715 0.0164 0.51 0.169 -0.00738 -0.2 0.219 0.4031 2065400 ICCB5_000127 CCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F18 compound treatment 0.1746 0.0195 0.6 0.2129 0.0365 0.97 1.1146 0.9733 2065401 ICCB5_000128 CCOC(=O)/C=C/C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc(O)ccc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F19 compound treatment 0.1698 0.0147 0.45 0.1767 3.23E-4 0.01 0.3271 0.7204 2065402 ICCB5_000129 CCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F20 compound treatment 0.1765 0.0214 0.66 0.2161 0.0397 1.06 1.2165 0.9743 2065403 ICCB5_000130 CCOC(=O)C[C@@H]1C[C@H]2[C@H](O)[C@@H](O1)c3cc(O)ccc3N2C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F21 compound treatment 0.1608 0.00568 0.18 0.148 -0.0284 -0.76 -0.4109 -0.529 2065404 ICCB5_000131 CCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F22 compound treatment 0.1659 0.0108 0.33 0.1932 0.0168 0.45 0.5529 0.9893 2065405 ICCB5_000132 CCOC(=O)/C=C/C[C@H]1[C@H](O)[C@@H](O)c2cc(O)ccc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F23 mock treatment 0.1626 0.00748 0.23 0.1969 0.0205 0.55 0.5505 0.9266 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 F24 mock treatment 0.1721 0.017 0.53 0.1812 0.00482 0.13 0.4622 0.855 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G01 compound treatment 0.1854 0.0303 0.94 0.2028 0.0264 0.7 1.1603 0.9902 2065406 ICCB5_000133 CCOC(=O)[C@@H](O)[C@H](O)c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G02 compound treatment 0.1591 0.00398 0.12 0.145 -0.0314 -0.84 -0.5046 -0.5967 2065407 ICCB5_000134 CN1C(=O)C2C(C3N(Cc4ccccc4I)C2C=CC3=O)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G03 compound treatment 0.1932 0.0381 1.18 0.2349 0.0585 1.56 1.9361 0.9904 2065408 ICCB5_000135 CCOC(=O)[C@H](O)[C@@H](O)c1cc2OCOc2cc1NC(=O)OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G04 compound treatment 0.1602 0.00508 0.16 0.1522 -0.0242 -0.64 -0.3448 -0.5197 2065409 ICCB5_000136 COc1cccc(C=C)c1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G05 compound treatment 0.1488 -0.00632 -0.2 0.1449 -0.0315 -0.84 -0.7318 -0.8491 2065410 ICCB5_000137 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c2cc3OCOc3cc2NC(=O)OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G06 compound treatment 0.1754 0.0203 0.63 0.1819 0.00552 0.15 0.5476 0.85 2065411 ICCB5_000138 COc1cccc(CCO)c1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G07 compound treatment 0.1671 0.012 0.37 0.1583 -0.0181 -0.48 -0.0789 -0.1298 2065412 ICCB5_000139 CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G08 compound treatment 0.1409 -0.0142 -0.44 0.1621 -0.0143 -0.38 -0.5802 -0.9974 2065413 ICCB5_000140 COc1cccc(CC=O)c1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G09 compound treatment 0.158 0.00288 0.09 0.1657 -0.0107 -0.28 -0.1384 -0.4639 2065414 ICCB5_000141 CCOC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G10 compound treatment 0.1618 0.00668 0.21 0.1612 -0.0152 -0.4 -0.1401 -0.3084 2065415 ICCB5_000142 CCOC(=O)/C=C/Cc1cccc(OC)c1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G11 compound treatment 0.2264 0.0713 2.2 0.2772 0.101 2.69 3.4597 0.9951 2065416 ICCB5_000143 CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G12 compound treatment 0.1889 0.0338 1.04 0.2046 0.0282 0.75 1.2708 0.9871 2065417 ICCB5_000144 CCOC(=O)[C@H](O)[C@@H](O)Cc1cccc(OC)c1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G13 compound treatment 0.2612 0.106 3.28 0.2893 0.113 3.01 4.4488 0.9991 2065418 ICCB5_000145 CC(C)(C)[Si](C)(C)OC[C@@H]1OC(C)(C)O[C@H]1c2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G14 compound treatment 0.1607 0.00558 0.17 0.1947 0.0183 0.49 0.4675 0.9022 2065419 ICCB5_000146 CC[Si](CC)(CC)O[C@H]1Cc2ccc(OCc3ccccc3)cc2O[C@@H]1CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G15 compound treatment 0.2137 0.0586 1.81 0.2578 0.0814 2.17 2.8162 0.9959 2065420 ICCB5_000147 CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G16 compound treatment 0.1711 0.016 0.49 0.1914 0.015 0.4 0.6326 0.9946 2065421 ICCB5_000148 CC[Si](CC)(CC)O[C@H]1Cc2ccc(OCc3ccccc3)cc2O[C@@H]1C=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G17 compound treatment 0.2241 0.069 2.13 0.218 0.0416 1.11 2.2932 0.9537 2065422 ICCB5_000149 OCCCc1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G18 compound treatment 0.1817 0.0266 0.82 0.1829 0.00652 0.17 0.7042 0.8382 2065423 ICCB5_000150 CC[Si](CC)(CC)O[C@H]1Cc2ccc(OCc3ccccc3)cc2O[C@@H]1C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G19 compound treatment 0.2295 0.0744 2.3 0.2638 0.0874 2.33 3.2748 1.0 2065424 ICCB5_000151 OC/C=C/c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G20 compound treatment 0.1374 -0.0177 -0.55 0.1453 -0.0311 -0.83 -0.9735 -0.9798 2065425 ICCB5_000152 C(Oc1ccc2C[C@@H]3OCC=C[C@H]3Oc2c1)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G21 compound treatment 0.1893 0.0342 1.06 0.1789 0.00252 0.07 0.7949 0.7506 2065426 ICCB5_000153 [O-][N+](=O)c1cc2OCOc2cc1CC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G22 compound treatment 0.1597 0.00458 0.14 0.1605 -0.0159 -0.42 -0.1993 -0.4464 2065427 ICCB5_000154 C(Oc1ccc2C[C@@H]3OCCCC=C[C@H]3Oc2c1)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G23 mock treatment 0.1648 0.00968 0.3 0.1914 0.015 0.4 0.4949 0.9897 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 G24 mock treatment 0.1536 -0.00152 -0.05 0.1809 0.00452 0.12 0.052 0.4016 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H01 compound treatment 0.144 -0.0111 -0.34 0.1495 -0.0269 -0.72 -0.75 -0.9434 2065428 ICCB5_000155 CCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H02 compound treatment 0.1644 0.00928 0.29 0.1695 -0.00688 -0.18 0.0732 0.215 2065429 ICCB5_000156 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N([C@H]2CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H03 compound treatment 0.2023 0.0472 1.46 0.2016 0.0252 0.67 1.5072 0.9382 2065430 ICCB5_000157 CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H04 compound treatment 0.1807 0.0256 0.79 0.1661 -0.0103 -0.27 0.3655 0.4367 2065431 ICCB5_000158 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N([C@H]2CC=C)C(=O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H05 compound treatment 0.1756 0.0205 0.63 0.1693 -0.00708 -0.19 0.3144 0.4757 2065432 ICCB5_000159 CCCCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H06 compound treatment 0.2225 0.0674 2.08 0.2232 0.0468 1.25 2.3562 0.97 2065433 ICCB5_000160 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N([C@H]2CCOC(=O)OCC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H07 compound treatment 0.1795 0.0244 0.75 0.1942 0.0178 0.48 0.8691 0.9753 2065434 ICCB5_000161 CCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H08 compound treatment 0.1852 0.0301 0.93 0.1782 0.00182 0.05 0.6921 0.743 2065435 ICCB5_000162 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N([C@H]2CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H09 compound treatment 0.1533 -0.00182 -0.06 0.1395 -0.0369 -0.98 -0.7352 -0.7464 2065436 ICCB5_000163 CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H10 compound treatment 0.1946 0.0395 1.22 0.2154 0.039 1.04 1.5991 0.9968 2065437 ICCB5_000164 CC1(C)O[C@@H]2[C@@H](O1)c3cc(OCc4ccccc4)ccc3N([C@H]2CCO)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H11 compound treatment 0.1879 0.0328 1.01 0.1822 0.00582 0.16 0.8266 0.806 2065438 ICCB5_000165 CCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H12 compound treatment 0.1833 0.0282 0.87 0.1981 0.0217 0.58 1.0258 0.9803 2065439 ICCB5_000166 CC1(C)O[C@@H]2[C@@H](O1)c3cc(O)ccc3N([C@H]2CC=O)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H13 compound treatment 0.1687 0.0136 0.42 0.1726 -0.00378 -0.1 0.2257 0.5227 2065440 ICCB5_000167 CCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H14 compound treatment 0.1748 0.0197 0.61 0.1718 -0.00458 -0.12 0.344 0.5542 2065441 ICCB5_000168 CC1(C)O[C@@H]2[C@@H](O1)c3cc(O)ccc3N([C@H]2CCO)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H15 compound treatment 0.1728 0.0177 0.55 0.166 -0.0104 -0.28 0.1909 0.3116 2065442 ICCB5_000169 CCCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H16 compound treatment 0.182 0.0269 0.83 0.157 -0.0194 -0.52 0.2224 0.2272 2065443 ICCB5_000170 COCCOCOc1ccc2N([C@@H](CC(=O)O)[C@@H]3OC(C)(C)O[C@H]3c2c1)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H17 compound treatment 0.1842 0.0291 0.9 0.2085 0.0321 0.86 1.2415 0.9997 2065444 ICCB5_000171 CCCCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H18 compound treatment 0.2285 0.0734 2.27 0.2707 0.0943 2.52 3.383 0.9987 2065445 ICCB5_000172 CCOC(=O)C[C@@H]1C[C@H]2[C@H](O)[C@@H](O1)c3cc(OCc4ccccc4)ccc3N2C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H19 compound treatment 0.1717 0.0166 0.51 0.1804 0.00402 0.11 0.4384 0.8369 2065446 ICCB5_000173 CCCCCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H20 compound treatment 0.1898 0.0347 1.07 0.2257 0.0493 1.32 1.6883 0.9949 2065447 ICCB5_000174 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N([C@H]2C[C@@H](O)CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H21 compound treatment 0.1544 -7.22E-4 -0.02 0.1807 0.00432 0.12 0.0657 0.5598 2065448 ICCB5_000175 CCCCCCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H22 compound treatment 0.1726 0.0175 0.54 0.1725 -0.00388 -0.1 0.3091 0.5617 2065449 ICCB5_000176 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N[C@H]2C[C@@H](O)CC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H23 mock treatment 0.173 0.0179 0.55 0.189 0.0126 0.34 0.6289 0.9717 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 H24 mock treatment 0.1482 -0.00692 -0.21 0.1742 -0.00218 -0.06 -0.1924 -0.8676 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I01 compound treatment 0.1808 0.0257 0.79 0.1864 0.01 0.27 0.7505 0.8957 2065450 ICCB5_000177 OC[C@H](O)Cc1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I02 compound treatment 0.1338 -0.0213 -0.66 0.1597 -0.0167 -0.44 -0.7807 -0.9816 2065451 ICCB5_000178 Oc1ccc2C[C@H](OC(=O)c3ccccc3)[C@H](Oc2c1)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I03 compound treatment 0.1566 0.00148 0.05 0.1628 -0.0136 -0.36 -0.2237 -0.613 2065452 ICCB5_000179 Nc1cc2OCOc2cc1C[C@@H](O)COC(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I04 compound treatment 0.1574 0.00228 0.07 0.1532 -0.0232 -0.62 -0.3872 -0.6225 2065453 ICCB5_000180 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I05 compound treatment 0.2315 0.0764 2.36 0.2326 0.0562 1.5 2.7303 0.9759 2065454 ICCB5_000181 Cc1ccc(cc1)S(=O)(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)Cc2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I06 compound treatment 0.1496 -0.00552 -0.17 0.1608 -0.0156 -0.42 -0.4145 -0.9229 2065455 ICCB5_000182 CCOC(=O)[C@H]1Oc2cc(OCOCCOC)ccc2[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I07 compound treatment 0.3208 0.166 5.12 0.6828 0.506 13.5 13.1716 0.912 2065456 ICCB5_000183 CC(C)(C)[Si](C)(C)OC[C@@H]1Cc2cc3OCOc3cc2N1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I08 compound treatment 0.1645 0.00938 0.29 0.1759 -4.77E-4 -0.01 0.1961 0.6754 2065457 ICCB5_000184 COCCOCOc1ccc2[C@H](OCC=C)[C@@H](CO)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I09 compound treatment 0.2032 0.0481 1.49 0.3661 0.19 5.06 4.6286 0.8778 2065458 ICCB5_000185 O=C(OC[C@@H]1Cc2cc3OCOc3cc2N1)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I10 compound treatment 0.1625 0.00738 0.23 0.1639 -0.0125 -0.33 -0.0739 -0.1832 2065459 ICCB5_000186 COCCOCOc1ccc2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I11 compound treatment 0.1683 0.0132 0.41 0.1773 9.23E-4 0.02 0.3056 0.7484 2065460 ICCB5_000187 OC[C@@H]1Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I12 compound treatment 0.1663 0.0112 0.35 0.2012 0.0248 0.66 0.7125 0.9541 2065461 ICCB5_000188 CCOC(=O)[C@H](O)[C@@H](O)c1ccc(OCOCCOC)cc1OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I13 compound treatment 0.2123 0.0572 1.77 0.4674 0.291 7.76 6.7376 0.8465 2065462 ICCB5_000189 C=CCOC(=O)N1[C@@H](Cc2cc3OCOc3cc12)C=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I14 compound treatment 0.3923 0.237 7.33 1.2866 1.11 29.6 26.1199 0.8564 2065463 ICCB5_000190 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c2ccc(OCOCCOC)cc2OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I15 compound treatment 0.1572 0.00208 0.06 0.1733 -0.00308 -0.08 -0.0126 -0.1207 2065464 ICCB5_000191 O[C@@H](CC=C)[C@@H]1Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I16 compound treatment 0.1799 0.0248 0.77 0.1808 0.00442 0.12 0.6252 0.8064 2065465 ICCB5_000192 COCCOCOc1ccc2[C@H](O)[C@H](Oc2c1)C(CC=C)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I17 compound treatment 0.1816 0.0265 0.82 0.1655 -0.0109 -0.29 0.3739 0.4304 2065466 ICCB5_000193 CC(C)(C)[Si](C)(C)O[C@@H](CC=C)[C@@H]1Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I18 compound treatment 0.1611 0.00598 0.18 0.1617 -0.0147 -0.39 -0.146 -0.3374 2065467 ICCB5_000194 COCCOCOc1ccc2[C@H](NC(=O)OCC=C)[C@@H](COC(=O)c3ccccc3)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I19 compound treatment 0.2476 0.0925 2.86 0.2624 0.086 2.29 3.6442 0.994 2065468 ICCB5_000195 CC(C)(C)[Si](C)(C)O[C@H]1CC=CC(=O)N2[C@H]1Cc3cc4OCOc4cc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I20 compound treatment 0.1592 0.00408 0.13 0.1755 -8.77E-4 -0.02 0.0726 0.5663 2065469 ICCB5_000196 CCOC(=O)[C@H]1Oc2cc(O)ccc2[C@@H]1NC(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I21 compound treatment 0.1914 0.0363 1.12 0.2215 0.0451 1.2 1.6441 0.9994 2065470 ICCB5_000197 CO/C=C/c1cc(O)ccc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I22 compound treatment 0.1562 0.00108 0.03 0.1634 -0.013 -0.35 -0.2211 -0.636 2065471 ICCB5_000198 COCCOCOc1ccc(C=O)c(OCOCCOC)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I23 mock treatment 0.1556 4.78E-4 0.01 0.1765 1.23E-4 0.0 0.0128 0.8431 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 I24 mock treatment 0.1498 -0.00532 -0.16 0.1864 0.01 0.27 0.0726 0.2313 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J01 compound treatment 0.1368 -0.0183 -0.57 0.1331 -0.0433 -1.15 -1.2167 -0.9464 2065472 ICCB5_000199 CCCCCCCCCCCCCC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J02 compound treatment 0.1535 -0.00162 -0.05 0.1654 -0.011 -0.29 -0.2424 -0.8164 2065473 ICCB5_000200 CC1(C)O[C@@H]2[C@@H](O1)c3cc(O)ccc3N([C@H]2CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J03 compound treatment 0.1614 0.00628 0.19 0.1562 -0.0202 -0.54 -0.2432 -0.4251 2065474 ICCB5_000201 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J04 compound treatment 0.1777 0.0226 0.7 0.1816 0.00522 0.14 0.5922 0.8318 2065475 ICCB5_000202 CC1(C)O[C@@H]2[C@@H](O1)c3cc4OCOc4cc3N5[C@H]2C[C@H](CC5=O)Sc6ccccc6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J05 compound treatment 0.1782 0.0231 0.71 0.2093 0.0329 0.88 1.1254 0.9947 2065476 ICCB5_000203 CCCCCCCC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J06 compound treatment 0.1921 0.037 1.14 0.1623 -0.0141 -0.38 0.5432 0.4513 2065477 ICCB5_000204 CC(=O)O[C@@H]1CC=CC(=O)N2[C@@H](C1)[C@@H]3OC(C)(C)O[C@H]3c4cc5OCOc5cc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J07 compound treatment 0.1855 0.0304 0.94 0.1555 -0.0209 -0.56 0.2706 0.2478 2065478 ICCB5_000205 CCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J08 compound treatment 0.1587 0.00358 0.11 0.1916 0.0152 0.41 0.3653 0.8682 2065479 ICCB5_000206 CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)c2cc(OC3CCCCO3)ccc2NC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J09 compound treatment 0.1144 -0.0407 -1.26 0.1336 -0.0428 -1.14 -1.697 -0.9988 2065480 ICCB5_000207 CCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J10 compound treatment 0.1435 -0.0116 -0.36 0.1686 -0.00778 -0.21 -0.4008 -0.9659 2065481 ICCB5_000208 CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Nc2ccc(O)cc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J11 compound treatment 0.1389 -0.0162 -0.5 0.1274 -0.049 -1.31 -1.2782 -0.9136 2065482 ICCB5_000209 CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J12 compound treatment 0.1616 0.00648 0.2 0.2152 0.0388 1.04 0.8737 0.8286 2065483 ICCB5_000210 O[C@@H]1[C@@H](O)c2cc(OCc3ccccc3)ccc2N(C(=O)OCC=C)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J13 compound treatment 0.1948 0.0397 1.23 0.2654 0.089 2.37 2.5462 0.9528 2065484 ICCB5_000211 CCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J14 compound treatment 0.1625 0.00738 0.23 0.1744 -0.00198 -0.05 0.1241 0.5297 2065485 ICCB5_000212 COCCOCOc1ccc2NC(=O)[C@H](OC(=O)OCC=C)[C@@H](NC(=O)OCC=C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J15 compound treatment 0.1823 0.0272 0.84 0.2331 0.0567 1.51 1.6638 0.9615 2065486 ICCB5_000213 CCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J16 compound treatment 0.1547 -4.22E-4 -0.01 0.175 -0.00138 -0.04 -0.0352 -0.903 2065487 ICCB5_000214 COCCOCOc1ccc2NC[C@H](O)[C@@H](NC(=O)OCC=C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J17 compound treatment 0.1958 0.0407 1.26 0.1674 -0.00898 -0.24 0.7202 0.5625 2065488 ICCB5_000215 CCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J18 compound treatment 0.1641 0.00898 0.28 0.1882 0.0118 0.32 0.4192 0.998 2065489 ICCB5_000216 Oc1ccc2NC(=O)[C@H](OCc3ccccc3)[C@@H](NC(=O)OCC=C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J19 compound treatment 0.1882 0.0331 1.02 0.1854 0.00902 0.24 0.8934 0.8502 2065490 ICCB5_000217 CCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J20 compound treatment 0.1652 0.0101 0.31 0.1704 -0.00598 -0.16 0.1077 0.3076 2065491 ICCB5_000218 O[C@@H]1[C@@H](NC(=O)OCC=C)c2cc(O)ccc2NC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J21 compound treatment 0.1524 -0.00272 -0.08 0.1707 -0.00568 -0.15 -0.1666 -0.9616 2065492 ICCB5_000219 CCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J22 compound treatment 0.1466 -0.00852 -0.26 0.1886 0.0122 0.33 0.0441 0.1052 2065493 ICCB5_000220 COCCOCOc1ccc2N=C(OCc3ccccc3)[C@H](OCc4ccccc4)[C@@H](NC(=O)OCC=C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J23 mock treatment 0.1607 0.00558 0.17 0.1869 0.0105 0.28 0.3204 0.9727 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 J24 mock treatment 0.1411 -0.014 -0.43 0.1821 0.00572 0.15 -0.1987 -0.4323 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K01 compound treatment 0.1928 0.0377 1.17 0.2594 0.083 2.21 2.3893 0.9551 2065494 ICCB5_000221 Oc1ccc([N+](=O)[O-])c(CC=O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K02 compound treatment 0.1473 -0.00782 -0.24 0.1468 -0.0296 -0.79 -0.7287 -0.8834 2065495 ICCB5_000222 COCCOCOc1ccc(C=O)c(O[Si](C)(C)C(C)(C)C)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K03 compound treatment 0.1484 -0.00672 -0.21 0.1878 0.0114 0.3 0.0684 0.1855 2065496 ICCB5_000223 Oc1ccc([N+](=O)[O-])c(CC=C)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K04 compound treatment 0.1577 0.00258 0.08 0.1557 -0.0207 -0.55 -0.3335 -0.5986 2065497 ICCB5_000224 CCOC(=O)N[C@@H]1[C@H](Oc2cc(OCOCCOC)ccc12)C(=O)OCC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K05 compound treatment 0.1579 0.00278 0.09 0.1525 -0.0239 -0.64 -0.3895 -0.6062 2065498 ICCB5_000225 COCCOCOc1ccc([N+](=O)[O-])c(CC=C)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K06 compound treatment 0.1268 -0.0283 -0.88 0.141 -0.0354 -0.94 -1.2864 -0.9993 2065499 ICCB5_000226 CCOC(=O)N[C@H]([C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)c2ccc(OCOCCOC)cc2OCc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K07 compound treatment 0.1632 0.00808 0.25 0.1624 -0.014 -0.37 -0.0869 -0.1937 2065500 ICCB5_000227 COCCOCOc1ccc([N+](=O)[O-])c(C[C@@H](O)CO)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K08 compound treatment 0.182 0.0269 0.83 0.1652 -0.0112 -0.3 0.377 0.4269 2065501 ICCB5_000228 CCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c2ccc(OCOCCOC)cc2O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K09 compound treatment 0.1692 0.0141 0.44 0.1576 -0.0188 -0.5 -0.0462 -0.0696 2065502 ICCB5_000229 COCCOCOc1ccc([N+](=O)[O-])c(C[C@@H](O)COC(=O)c2ccccc2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K10 compound treatment 0.1668 0.0117 0.36 0.1976 0.0212 0.57 0.6555 0.9765 2065503 ICCB5_000230 CCOC(=O)/C=C/c1ccc(OCOCCOC)cc1O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K11 compound treatment 0.1909 0.0358 1.11 0.2239 0.0475 1.27 1.6784 0.9977 2065504 ICCB5_000231 COCCOCOc1ccc([N+](=O)[O-])c(C[C@H](COC(=O)c2ccccc2)OS(=O)(=O)c3ccc(C)cc3)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K12 compound treatment 0.1727 0.0176 0.54 0.1732 -0.00318 -0.08 0.3245 0.5898 2065505 ICCB5_000232 COCCOCOc1ccc2[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Oc2c1)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K13 compound treatment 0.1596 0.00448 0.14 0.1779 0.00152 0.04 0.1266 0.8775 2065506 ICCB5_000233 COCCOCOc1ccc2N[C@H](COC(=O)c3ccccc3)Cc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K14 compound treatment 0.1812 0.0261 0.81 0.1618 -0.0146 -0.39 0.2954 0.33 2065507 ICCB5_000234 COCCOCOc1ccc2[C@@H]([C@H](Oc2c1)C=C)N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K15 compound treatment 0.1765 0.0214 0.66 0.1713 -0.00508 -0.14 0.3717 0.5509 2065508 ICCB5_000235 COCCOCOc1ccc2N([C@H](CO)Cc2c1)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K16 compound treatment 0.1942 0.0391 1.21 0.2093 0.0329 0.88 1.4753 0.9877 2065509 ICCB5_000236 COCCOCOc1ccc2[C@@H]([C@H](Oc2c1)C=O)N(Cc3ccc(Br)cc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K17 compound treatment 0.2193 0.0642 1.98 0.2853 0.109 2.9 3.4572 0.9828 2065510 ICCB5_000237 COCCOCOc1ccc2N([C@@H](Cc2c1)C=O)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K18 compound treatment 0.1442 -0.0109 -0.34 0.1413 -0.0351 -0.94 -0.9002 -0.9052 2065511 ICCB5_000238 COCCOCOc1ccc2[C@H](NCc3ccc(Br)cc3)[C@@H](CO)Oc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K19 compound treatment 0.1478 -0.00732 -0.23 0.1638 -0.0126 -0.34 -0.3973 -0.9817 2065512 ICCB5_000239 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@H](O)CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K20 compound treatment 0.137 -0.0181 -0.56 0.1596 -0.0168 -0.45 -0.7126 -0.9938 2065513 ICCB5_000240 COCCOCOc1ccc2[C@H](NCc3ccc(Br)cc3)[C@H](Oc2c1)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K21 compound treatment 0.1511 -0.00402 -0.12 0.1899 0.0135 0.36 0.167 0.4379 2065514 ICCB5_000241 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@@H](O)CC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K22 compound treatment 0.271 0.116 3.58 0.2895 0.113 3.02 4.6669 0.9963 2065515 ICCB5_000242 COCCOCOc1ccc2[C@@H]([C@H](Oc2c1)C=C)N(Cc3ccc(Br)cc3)C(=O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K23 mock treatment 0.1492 -0.00592 -0.18 0.1667 -0.00968 -0.26 -0.312 -0.9859 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 K24 mock treatment 0.1565 0.00138 0.04 0.1819 0.00552 0.15 0.1343 0.8758 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L01 compound treatment 0.1507 -0.00442 -0.14 0.1533 -0.0231 -0.62 -0.5318 -0.8437 2065516 ICCB5_000243 CCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L02 compound treatment 0.1497 -0.00542 -0.17 0.185 0.00862 0.23 0.044 0.1547 2065517 ICCB5_000244 CC(=O)O[C@H](CC=C)C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc(OCc4ccccc4)ccc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L03 compound treatment 0.1745 0.0194 0.6 0.1742 -0.00218 -0.06 0.3827 0.6356 2065518 ICCB5_000245 CCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L04 compound treatment 0.1675 0.0124 0.38 0.2001 0.0237 0.63 0.718 0.971 2065519 ICCB5_000246 CC(=O)O[C@@H](CC=C)C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc(OCc4ccccc4)ccc3N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L05 compound treatment 0.1522 -0.00292 -0.09 0.1491 -0.0273 -0.73 -0.5782 -0.7889 2065520 ICCB5_000247 CCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L06 compound treatment 0.1992 0.0441 1.36 0.1931 0.0167 0.45 1.2792 0.8919 2065521 ICCB5_000248 CC(=O)O[C@@H](CC=C)C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c3cc(OCc4ccccc4)ccc3N1C(=O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L07 compound treatment 0.1422 -0.0129 -0.4 0.144 -0.0324 -0.86 -0.893 -0.9387 2065522 ICCB5_000249 CCCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L08 compound treatment 0.1666 0.0115 0.35 0.205 0.0286 0.76 0.7907 0.9393 2065523 ICCB5_000250 CC(=O)O[C@@H]1CC=CC(=O)N2[C@@H](C1)[C@@H]3OC(C)(C)O[C@H]3c4cc(OCc5ccccc5)ccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L09 compound treatment 0.175 0.0199 0.61 0.1555 -0.0209 -0.56 0.041 0.0495 2065524 ICCB5_000251 CCCCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L10 compound treatment 0.1645 0.00938 0.29 0.1848 0.00842 0.22 0.3639 0.992 2065525 ICCB5_000252 CC(=O)O[C@H]1CC=CC(=O)N2[C@@H](C1)[C@@H]3OC(C)(C)O[C@H]3c4cc(OCc5ccccc5)ccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L11 compound treatment 0.1534 -0.00172 -0.05 0.1713 -0.00508 -0.14 -0.1334 -0.9168 2065526 ICCB5_000253 CCCCCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L12 compound treatment 0.0956 -0.0595 -1.84 0.1364 -0.04 -1.07 -2.0554 -0.9663 2065527 ICCB5_000254 CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L13 compound treatment 0.1953 0.0402 1.24 0.2002 0.0238 0.64 1.3278 0.9515 2065528 ICCB5_000255 CCCCCCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L14 compound treatment 0.1208 -0.0343 -1.06 0.104 -0.0724 -1.93 -2.1152 -0.9603 2065529 ICCB5_000256 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L15 compound treatment 0.1785 0.0234 0.72 0.1908 0.0144 0.38 0.7832 0.9564 2065530 ICCB5_000257 CCCCCCCCCCCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L16 compound treatment 0.1668 0.0117 0.36 0.1706 -0.00578 -0.15 0.1464 0.373 2065531 ICCB5_000258 CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L17 compound treatment 0.141 -0.0141 -0.44 0.1546 -0.0218 -0.58 -0.7194 -0.9901 2065532 ICCB5_000259 CCCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L18 compound treatment 0.1475 -0.00762 -0.24 0.165 -0.0114 -0.3 -0.3812 -0.9922 2065533 ICCB5_000260 CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L19 compound treatment 0.1641 0.00898 0.28 0.1695 -0.00688 -0.18 0.0667 0.2003 2065534 ICCB5_000261 CCCCCCCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L20 compound treatment 0.1462 -0.00892 -0.28 0.1614 -0.015 -0.4 -0.4775 -0.9837 2065535 ICCB5_000262 CCCCCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L21 compound treatment 0.1474 -0.00772 -0.24 0.2151 0.0387 1.03 0.5613 0.5296 2065536 ICCB5_000263 CCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L22 compound treatment 0.1531 -0.00202 -0.06 0.1626 -0.0138 -0.37 -0.304 -0.8157 2065537 ICCB5_000264 CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L23 mock treatment 0.1613 0.00618 0.19 0.2136 0.0372 0.99 0.8369 0.828 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 L24 mock treatment 0.1489 -0.00622 -0.19 0.1548 -0.0216 -0.58 -0.5429 -0.8949 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M01 compound treatment 0.1943 0.0392 1.21 0.1768 4.23E-4 0.01 0.8647 0.7137 2065538 ICCB5_000265 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@@H](CC=C)OC(=O)c3ccccc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M02 compound treatment 0.228 0.0729 2.25 0.4119 0.236 6.28 6.0345 0.9044 2065539 ICCB5_000266 CCOC(=O)/C=C\Cc1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M03 compound treatment 0.1949 0.0398 1.23 0.1817 0.00532 0.14 0.9702 0.7835 2065540 ICCB5_000267 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@H](CC=C)OC(=O)c3ccccc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M04 compound treatment 0.185 0.0299 0.92 0.2282 0.0518 1.38 1.6305 0.9808 2065541 ICCB5_000268 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)Cc2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M05 compound treatment 0.1389 -0.0162 -0.5 0.1482 -0.0282 -0.75 -0.886 -0.9807 2065542 ICCB5_000269 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@@H](CC=C)O[Si](C)(C)C(C)(C)C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M06 compound treatment 0.2155 0.0604 1.87 0.2185 0.0421 1.12 2.1145 0.9704 2065380 ICCB5_000270 CCOC(=O)/C=C/c1cc2OCOc2cc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M07 compound treatment 0.15 -0.00512 -0.16 0.1518 -0.0246 -0.66 -0.5754 -0.8534 2065543 ICCB5_000271 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M08 compound treatment 0.1821 0.027 0.83 0.1996 0.0232 0.62 1.0278 0.9892 2065544 ICCB5_000272 CCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c2cc3OCOc3cc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M09 compound treatment 0.1424 -0.0127 -0.39 0.1747 -0.00168 -0.04 -0.3098 -0.7825 2065545 ICCB5_000273 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@H](CC=C)OC(=O)C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M10 compound treatment 0.1705 0.0154 0.48 0.1851 0.00872 0.23 0.5007 0.9459 2065546 ICCB5_000274 CCOC(=O)[C@@H]1OC(C)(C)N([C@H]1c2cc3OCOc3cc2[N+](=O)[O-])C(=O)OCc4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M11 compound treatment 0.1281 -0.027 -0.84 0.1467 -0.0297 -0.79 -1.1505 -0.9996 2065547 ICCB5_000275 Oc1ccc2N([C@@H](Cc2c1)[C@@H](CC=C)OC(=O)c3ccccc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M12 compound treatment 0.16 0.00488 0.15 0.1995 0.0231 0.62 0.5427 0.8549 2065548 ICCB5_000276 CC1(C)O[C@@H](CO)[C@@H](N1C(=O)OCc2ccccc2)c3cc4OCOc4cc3[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M13 compound treatment 0.1783 0.0232 0.72 0.1756 -7.77E-4 -0.02 0.4922 0.6864 2065549 ICCB5_000277 COCCOCOc1ccc2N[C@@H](Cc2c1)[C@@H](CC=C)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M14 compound treatment 0.1634 0.00828 0.26 0.1929 0.0165 0.44 0.4926 0.9666 2065550 ICCB5_000278 CCOC(=O)[C@H]1Nc2cc3OCOc3cc2C[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M15 compound treatment 0.1565 0.00138 0.04 0.1586 -0.0178 -0.47 -0.3051 -0.6409 2065551 ICCB5_000279 COCCOCOc1ccc2N[C@@H](Cc2c1)[C@H](CC=C)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M16 compound treatment 0.1833 0.0282 0.87 0.2007 0.0243 0.65 1.0748 0.9894 2065552 ICCB5_000280 CCOC(=O)[C@@H]1[C@@H](O)Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M17 compound treatment 0.2182 0.0631 1.95 0.2121 0.0357 0.95 2.0529 0.9457 2065553 ICCB5_000281 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@@H](CC=C)O[Si](C)(C)C(C)(C)C)C(=O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M18 compound treatment 0.1833 0.0282 0.87 0.1791 0.00272 0.07 0.6675 0.7634 2065554 ICCB5_000282 CCOC(=O)[C@@H]1[C@H](Cc2cc3OCOc3cc2N1C(=O)C)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M19 compound treatment 0.1744 0.0193 0.6 0.1819 0.00552 0.15 0.5257 0.856 2065555 ICCB5_000283 COCCOCOc1ccc2N([C@@H](Cc2c1)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)C(=O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M20 compound treatment 0.3816 0.226 7.0 0.3672 0.191 5.09 8.5504 0.9877 2065556 ICCB5_000284 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](O)Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M21 compound treatment 0.1381 -0.017 -0.53 0.1537 -0.0227 -0.6 -0.7998 -0.9976 2065557 ICCB5_000285 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@H](CC=CC3=O)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M22 compound treatment 0.1679 0.0128 0.4 0.1968 0.0204 0.54 0.6645 0.9876 2065558 ICCB5_000286 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](Cc2cc3OCOc3cc2N1C(=O)OCC=C)OC(=O)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M23 mock treatment 0.148 -0.00712 -0.22 0.1734 -0.00298 -0.08 -0.2119 -0.905 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 M24 mock treatment 0.1551 -2.19E-5 0.0 0.1694 -0.00698 -0.19 -0.132 -0.7097 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N01 compound treatment 0.1724 0.0173 0.53 0.1833 0.00692 0.18 0.5083 0.8992 2065559 ICCB5_000287 CCCCCCCCC(=O)O/C=C/c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N02 compound treatment 0.1789 0.0238 0.74 0.1695 -0.00688 -0.18 0.3903 0.515 2065560 ICCB5_000288 CCCCCCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N03 compound treatment 0.1847 0.0296 0.91 0.1625 -0.0139 -0.37 0.3851 0.3903 2065561 ICCB5_000289 CCCCCCCCCCCCCCC(=O)O/C=C\c1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N04 compound treatment 0.1608 0.00568 0.18 0.1662 -0.0102 -0.27 -0.0677 -0.2095 2065562 ICCB5_000290 CCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N05 compound treatment 0.1775 0.0224 0.69 0.199 0.0226 0.6 0.9159 0.9977 3057099 ICCB5_000291 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N06 compound treatment 0.1457 -0.00942 -0.29 0.1662 -0.0102 -0.27 -0.3979 -0.9994 2065563 ICCB5_000292 CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N07 compound treatment 0.1747 0.0196 0.61 0.1808 0.00442 0.12 0.5115 0.8293 3057100 ICCB5_000293 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3ccco3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N08 compound treatment 0.153 -0.00212 -0.07 0.1669 -0.00948 -0.25 -0.2251 -0.8621 2065564 ICCB5_000294 CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N09 compound treatment 0.1629 0.00778 0.24 0.186 0.00962 0.26 0.3515 0.9995 3176076 ICCB5_000295 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2ccco2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N10 compound treatment 0.1342 -0.0209 -0.65 0.1315 -0.0449 -1.2 -1.3037 -0.9583 2065565 ICCB5_000296 CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N11 compound treatment 0.1794 0.0243 0.75 0.1774 0.00102 0.03 0.5502 0.7323 2065566 ICCB5_000297 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N12 compound treatment 0.143 -0.0121 -0.37 0.1231 -0.0533 -1.42 -1.2696 -0.8641 2065567 ICCB5_000298 CCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N13 compound treatment 0.2145 0.0594 1.84 0.2507 0.0743 1.98 2.6998 0.9993 2065568 ICCB5_000299 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N14 compound treatment 0.1365 -0.0186 -0.58 0.1278 -0.0486 -1.3 -1.3231 -0.9334 2065569 ICCB5_000300 CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N15 compound treatment 0.1835 0.0284 0.88 0.2319 0.0555 1.48 1.6674 0.9688 2065570 ICCB5_000301 O=C(NCc1ccccc1)C(COCc2ccccc2)OC(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N16 compound treatment 0.1415 -0.0136 -0.42 0.1371 -0.0393 -1.05 -1.0385 -0.9199 2065571 ICCB5_000302 CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N17 compound treatment 0.1559 7.78E-4 0.02 0.1866 0.0102 0.27 0.2098 0.7665 2065572 ICCB5_000303 COc1ccc(NC(=O)C(COCc2ccccc2)OC(=O)c3ccccc3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N18 compound treatment 0.1281 -0.027 -0.84 0.1393 -0.0371 -0.99 -1.29 -0.9965 2065573 ICCB5_000304 CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N19 compound treatment 0.1764 0.0213 0.66 0.2382 0.0618 1.65 1.631 0.9189 2065574 ICCB5_000305 CC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N20 compound treatment 0.1338 -0.0213 -0.66 0.1213 -0.0551 -1.47 -1.5047 -0.9347 2065575 ICCB5_000306 CCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N21 compound treatment 0.1584 0.00328 0.1 0.1871 0.0107 0.29 0.2739 0.9028 2065576 ICCB5_000307 CCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N22 compound treatment 0.1172 -0.0379 -1.17 0.1132 -0.0632 -1.68 -2.0205 -0.9843 2065577 ICCB5_000308 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N23 mock treatment 0.1611 0.00598 0.18 0.2438 0.0674 1.8 1.402 0.7757 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 N24 mock treatment 0.1425 -0.0126 -0.39 0.1537 -0.0227 -0.6 -0.7036 -0.9776 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O01 compound treatment 0.1458 -0.00932 -0.29 0.1504 -0.026 -0.69 -0.6937 -0.9245 2065578 ICCB5_000309 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@@H](CC=CC3=O)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O02 compound treatment 0.151 -0.00412 -0.13 0.1645 -0.0119 -0.32 -0.3141 -0.92 2065579 ICCB5_000310 OC[C@@H]1[C@@H](O)Cc2cc3OCOc3cc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O03 compound treatment 0.1622 0.00708 0.22 0.157 -0.0194 -0.52 -0.2106 -0.3753 2065580 ICCB5_000311 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@@H](C[C@H](CC3=O)Sc4ccccc4)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O04 compound treatment 0.1431 -0.012 -0.37 0.1634 -0.013 -0.35 -0.5076 -0.9994 2065581 ICCB5_000312 C=CCOC(=O)OC[C@@H]1[C@H](Cc2cc3OCOc3cc2N1C(=O)OCC=C)OC(=O)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O05 compound treatment 0.1535 -0.00162 -0.05 0.1347 -0.0417 -1.11 -0.8213 -0.7383 2065582 ICCB5_000313 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@H](C[C@@H](CC3=O)Sc4ccccc4)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O06 compound treatment 0.1527 -0.00242 -0.07 0.1716 -0.00478 -0.13 -0.143 -0.9679 2065583 ICCB5_000314 CC(=O)O[C@H]1Cc2cc3OCOc3cc2N([C@@H]1COC(=O)OCC=C)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O07 compound treatment 0.1511 -0.00402 -0.12 0.1502 -0.0262 -0.7 -0.5815 -0.8202 2065584 ICCB5_000315 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@H](O)CC=CC3=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O08 compound treatment 0.1422 -0.0129 -0.4 0.1746 -0.00178 -0.05 -0.3161 -0.7855 2065585 ICCB5_000316 CC(C)(C)C(=O)OC[C@@H]1[C@H](Cc2cc3OCOc3cc2N1CC=C)O[Si](C)(C)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O09 compound treatment 0.2959 0.141 4.35 0.5973 0.421 11.22 11.015 0.915 2065586 ICCB5_000317 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@@H](O)CC=CC3=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O10 compound treatment 0.1563 0.00118 0.04 0.2638 0.0874 2.33 1.6741 0.7181 2065587 ICCB5_000318 CCOC(=O)/C=C/Cc1cc(OCOCCOC)ccc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O11 compound treatment 0.1502 -0.00492 -0.15 0.1613 -0.0151 -0.4 -0.3919 -0.9117 2065588 ICCB5_000319 COCCOCOc1ccc2N3[C@@H](Cc2c1)[C@@H]4C[C@@H](C[Si](C)(C)O4)CC3=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O12 compound treatment 0.1755 0.0204 0.63 0.185 0.00862 0.23 0.6082 0.9066 2065589 ICCB5_000320 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)Cc2cc(OCOCCOC)ccc2N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O13 compound treatment 0.1583 0.00318 0.1 0.1768 4.23E-4 0.01 0.0775 0.783 2065590 ICCB5_000321 COCCOCOc1ccc2N3[C@@H](Cc2c1)C=CC=CC3=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O14 compound treatment 0.1515 -0.00362 -0.11 0.2251 0.0487 1.3 0.8395 0.6438 2065591 ICCB5_000322 CCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)Cc2cc(OC3CCCCO3)ccc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O15 compound treatment 0.16 0.00488 0.15 0.1657 -0.0107 -0.28 -0.0947 -0.2938 2065592 ICCB5_000323 OCCCOc1ccc2N([C@@H](Cc2c1)[C@@H](CC=C)OC(=O)c3ccccc3)C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O16 compound treatment 0.1705 0.0154 0.48 0.1871 0.0107 0.29 0.5385 0.9704 2065593 ICCB5_000324 CCOC(=O)/C=C/c1cc(O)ccc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O17 compound treatment 0.1313 -0.0238 -0.74 0.1543 -0.0221 -0.59 -0.9372 -0.9938 2065594 ICCB5_000325 CCOC(=O)/C=C/[C@@H]1Cc2cc(OCOCCOC)ccc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O18 compound treatment 0.1654 0.0103 0.32 0.1635 -0.0129 -0.34 -0.0181 -0.0386 2065595 ICCB5_000326 CCOC(=O)/C=C/c1cc(OCOCCOC)ccc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O19 compound treatment 0.1206 -0.0345 -1.07 0.1422 -0.0342 -0.91 -1.3993 -0.9969 2065596 ICCB5_000327 CCOC(=O)/C=C/[C@@H]1Cc2ccccc2N1C(=O)OCC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O20 compound treatment 0.1258 -0.0293 -0.91 0.1492 -0.0272 -0.72 -1.1536 -0.9938 2065371 ICCB5_000328 CCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c2cc(OCOCCOC)ccc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O21 compound treatment 0.2032 0.0481 1.49 0.3389 0.163 4.33 4.1157 0.8983 2065597 ICCB5_000329 CCOC(=O)/C=C/[C@@H]1Cc2ccccc2N1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O22 compound treatment 0.2115 0.0564 1.74 0.2469 0.0705 1.88 2.5625 0.9993 2065598 ICCB5_000330 CCOC(=O)[C@H](OC(C)C)[C@@H](N(C(C)C)C(=O)OCc1ccccc1)c2cc(OCOCCOC)ccc2[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O23 mock treatment 0.1408 -0.0143 -0.44 0.1566 -0.0198 -0.53 -0.6861 -0.9962 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 O24 mock treatment 0.1483 -0.00682 -0.21 0.1557 -0.0207 -0.55 -0.5391 -0.9131 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P01 compound treatment 0.1664 0.0113 0.35 0.1719 -0.00448 -0.12 0.1622 0.44 2065599 ICCB5_000331 CCCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P02 compound treatment 0.1264 -0.0287 -0.89 0.1335 -0.0429 -1.14 -1.4365 -0.9922 2065600 ICCB5_000332 CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P03 compound treatment 0.1559 7.78E-4 0.02 0.1808 0.00442 0.12 0.1004 0.8342 2065601 ICCB5_000333 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3cccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P04 compound treatment 0.1287 -0.0264 -0.82 0.1293 -0.0471 -1.26 -1.4654 -0.9784 2065602 ICCB5_000334 CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P05 compound treatment 0.1422 -0.0129 -0.4 0.1778 0.00142 0.04 -0.2557 -0.6371 2065603 ICCB5_000335 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3cccs3)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P06 compound treatment 0.1287 -0.0264 -0.82 0.1247 -0.0517 -1.38 -1.5522 -0.9689 2065604 ICCB5_000336 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P07 compound treatment 0.1471 -0.00802 -0.25 0.1507 -0.0257 -0.68 -0.6596 -0.9057 2065605 ICCB5_000337 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P08 compound treatment 0.1327 -0.0224 -0.69 0.1247 -0.0517 -1.38 -1.4647 -0.9495 2065606 ICCB5_000338 CCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P09 compound treatment 0.1812 0.0261 0.81 0.1946 0.0182 0.49 0.9138 0.9706 2065607 ICCB5_000339 CCCCNC(=O)C(OC(=O)c1ccccc1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P10 compound treatment 0.1216 -0.0335 -1.04 0.1163 -0.0601 -1.6 -1.8658 -0.9778 2065608 ICCB5_000340 CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P11 compound treatment 0.165 0.00988 0.31 0.1626 -0.0138 -0.37 -0.0438 -0.0916 2065609 ICCB5_000341 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P12 compound treatment 0.1319 -0.0232 -0.72 0.1195 -0.0569 -1.52 -1.5802 -0.9417 2065610 ICCB5_000342 CCCCCC/C=C\CCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P13 compound treatment 0.1564 0.00128 0.04 0.183 0.00662 0.18 0.1528 0.8445 2065611 ICCB5_000343 COc1ccc(CN2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P14 compound treatment 0.1121 -0.043 -1.33 0.115 -0.0614 -1.64 -2.098 -0.9947 2065612 ICCB5_000344 CCCCCCCCCCC/C=C\CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P15 compound treatment 0.1712 0.0161 0.5 0.2031 0.0267 0.71 0.8554 0.9845 2065613 ICCB5_000345 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4ccc(OC)cc4)C(=O)C13)C(=O)NCc5ccccc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P16 compound treatment 0.1228 -0.0323 -1.0 0.1315 -0.0449 -1.2 -1.553 -0.996 2065614 ICCB5_000346 CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P17 compound treatment 0.1901 0.035 1.08 0.2067 0.0303 0.81 1.3366 0.9897 2065615 ICCB5_000347 COc1ccc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P18 compound treatment 0.1186 -0.0365 -1.13 0.1361 -0.0403 -1.07 -1.5581 -0.9997 2065616 ICCB5_000348 CCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P19 compound treatment 0.1535 -0.00162 -0.05 0.148 -0.0284 -0.76 -0.5705 -0.7523 2065617 ICCB5_000349 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)O[C@H]([C@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P20 compound treatment 0.1074 -0.0477 -1.48 0.112 -0.0644 -1.72 -2.2574 -0.9972 2065618 ICCB5_000350 CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P21 compound treatment 0.3213 0.166 5.14 0.2985 0.122 3.26 5.9365 0.9758 2065619 ICCB5_000351 COc1ccc(CN2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]4(O[C@@H]5C=C4)[C@@H]([C@H]5C(=O)O[C@H]([C@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P22 compound treatment 0.1096 -0.0455 -1.41 0.1275 -0.0489 -1.3 -1.917 -0.9993 2065620 ICCB5_000352 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P23 mock treatment 0.1604 0.00528 0.16 0.1867 0.0103 0.28 0.3101 0.9689 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.1363 P24 mock treatment 0.1314 -0.0237 -0.73 0.1536 -0.0228 -0.61 -0.9482 -0.9956 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A01 mock treatment 0.1561 0.00627 0.19 0.1209 -0.0162 -0.43 -0.1676 -0.3545 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A02 mock treatment 0.1481 -0.00173 -0.05 0.1315 -0.00556 -0.15 -0.1426 -0.9048 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A03 compound treatment 0.1405 -0.00933 -0.29 0.1345 -0.00256 -0.07 -0.2523 -0.8511 1425 SPBio_002241 CC(N)COc1c(C)cccc1C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A04 compound treatment 0.1392 -0.0106 -0.33 0.1367 -3.63E-4 -0.01 -0.2392 -0.7276 3189183 SPBio_002242 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A05 compound treatment 0.1516 0.00177 0.05 0.1162 -0.0209 -0.56 -0.3546 -0.6343 3101 SPBio_002243 Cc1c(oc2c(cccc2c1=O)C(=O)OCCN3CCCCC3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A06 compound treatment 0.1341 -0.0157 -0.49 0.1003 -0.0368 -0.98 -1.0371 -0.9477 3480229 SPBio_002244 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A07 compound treatment 0.1445 -0.00533 -0.16 0.127 -0.0101 -0.27 -0.3062 -0.9726 769 SPBio_002245 CCCCOc1ccc(CC(=O)NO)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A08 compound treatment 0.1417 -0.00813 -0.25 0.138 9.38E-4 0.02 -0.16 -0.6336 1132 SPBio_002246 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A09 compound treatment 0.1517 0.00187 0.06 0.1405 0.00344 0.09 0.1058 0.9755 1469 SPBio_002247 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A10 compound treatment 0.1633 0.0135 0.42 0.139 0.00194 0.05 0.3312 0.7887 3068879 SPBio_002248 C[C@@H](N)[C@H](O)c1ccccc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A11 compound treatment 0.1577 0.00787 0.24 0.1378 7.38E-4 0.02 0.1861 0.7617 858 SPBio_002249 OCC(O)CN1CCN(CC1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A12 compound treatment 0.1953 0.0455 1.41 0.1706 0.0335 0.89 1.6267 0.9761 3068880 SPBio_002250 OCC(O)[C@H]1OC(=O)C(O)[C@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A13 compound treatment 0.155 0.00517 0.16 0.1498 0.0127 0.34 0.3533 0.941 3173239 SPBio_002251 CC(N/C(=N/C#N)/Nc1ccncc1)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A14 compound treatment 0.4556 0.306 9.46 0.2614 0.124 3.32 9.0308 0.9012 800 SPBio_002252 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A15 compound treatment 0.1513 0.00147 0.05 0.1237 -0.0134 -0.36 -0.2197 -0.6117 1185085 SPBio_002253 CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A16 compound treatment 0.1885 0.0387 1.2 0.1546 0.0175 0.47 1.1764 0.9161 3063 SPBio_002254 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A17 compound treatment 0.1531 0.00327 0.1 0.1287 -0.00836 -0.22 -0.0861 -0.3516 448 SPBio_002255 Clc1cccc(Cl)c1N=C2NCCN2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A18 compound treatment 0.1533 0.00347 0.11 0.1315 -0.00556 -0.15 -0.0289 -0.158 3173242 SPBio_002256 Nc1nc2cc(Cl)ccc2o1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A19 compound treatment 0.1733 0.0235 0.73 0.1443 0.00724 0.19 0.6498 0.865 1101055 SPBio_002257 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A20 compound treatment 0.1242 -0.0256 -0.79 0.1083 -0.0288 -0.77 -1.1027 -0.9999 1516 SPBio_002258 Nc1c2CCCCc2nc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A21 compound treatment 0.146 -0.00383 -0.12 0.1284 -0.00866 -0.23 -0.247 -0.9517 690 SPBio_002259 CC(C)NCC(O)COc1ccccc1CC=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A22 compound treatment 0.1524 0.00257 0.08 0.1363 -7.62E-4 -0.02 0.0419 0.5101 3487402 SPBio_002260 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A23 mock treatment 0.1516 0.00177 0.05 0.1344 -0.00266 -0.07 -0.0114 -0.1273 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 A24 mock treatment 0.1473 -0.00253 -0.08 0.1372 1.37E-4 0.0 -0.0527 -0.6732 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B01 mock treatment 0.1382 -0.0116 -0.36 0.1301 -0.00696 -0.19 -0.3855 -0.9527 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B02 mock treatment 0.134 -0.0158 -0.49 0.1333 -0.00376 -0.1 -0.417 -0.8347 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B03 compound treatment 0.1259 -0.0239 -0.74 0.1202 -0.0169 -0.45 -0.8412 -0.9715 2717 SPBio_002261 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B04 compound treatment 0.1397 -0.0101 -0.31 0.1346 -0.00246 -0.07 -0.2679 -0.8372 429 SPBio_002262 NCCc1c[nH]c2ccc(O)cc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B05 compound treatment 0.1188 -0.031 -0.96 0.1081 -0.029 -0.77 -1.2246 -0.9942 1403 SPBio_002263 COC(=O)C1=CCCN(C)C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B06 compound treatment 0.1476 -0.00223 -0.07 0.1213 -0.0158 -0.42 -0.3459 -0.8121 1000242 SPBio_002264 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B07 compound treatment 0.3417 0.192 5.93 0.1938 0.0567 1.51 5.2655 0.8599 1000219 SPBio_002265 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B08 compound treatment 0.1484 -0.00143 -0.04 0.1461 0.00904 0.24 0.1392 0.5682 3189438 SPBio_002266 Cc1n[nH]c(=O)[nH]c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B09 compound treatment 0.1489 -9.27E-4 -0.03 0.1489 0.0118 0.32 0.2029 0.6403 1001661 SPBio_002267 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B10 compound treatment 0.1285 -0.0213 -0.66 0.1258 -0.0113 -0.3 -0.6787 -0.9366 1077918 SPBio_002268 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B11 compound treatment 0.1514 0.00157 0.05 0.1259 -0.0112 -0.3 -0.1761 -0.5838 3189307 SPBio_002269 CC(C)CC(NC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B12 compound treatment 0.2276 0.0778 2.41 0.1963 0.0592 1.58 2.8176 0.9792 3173761 SPBio_002270 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B13 compound treatment 0.1544 0.00457 0.14 0.1444 0.00734 0.2 0.2384 0.9873 3068973 SPBio_002271 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B14 compound treatment 0.1489 -9.27E-4 -0.03 0.1355 -0.00156 -0.04 -0.0497 -0.9833 3189439 SPBio_002272 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B15 compound treatment 0.1453 -0.00453 -0.14 0.1318 -0.00526 -0.14 -0.1982 -1.0 1408 SPBio_002273 NC1(CC2CC3CC(C2)C1)C3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B16 compound treatment 0.1478 -0.00203 -0.06 0.1299 -0.00716 -0.19 -0.1794 -0.8923 2117312 SPBio_002274 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B17 compound treatment 0.0675 -0.0823 -2.55 0.0686 -0.0685 -1.83 -3.0911 -0.9867 3068976 SPBio_002275 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B18 compound treatment 0.1382 -0.0116 -0.36 0.1177 -0.0194 -0.52 -0.6193 -0.9844 2911 SPBio_002276 CN(C)CC/C=C\1/c2ccccc2CSc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B19 compound treatment 0.1116 -0.0382 -1.18 0.1026 -0.0345 -0.92 -1.4857 -0.9922 26 SPBio_002277 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B20 compound treatment 0.1925 0.0427 1.32 0.1552 0.0181 0.48 1.2751 0.9072 3189440 SPBio_002278 CC(C)(O/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B21 compound treatment 0.2077 0.0579 1.79 0.1745 0.0374 1.0 1.9714 0.962 2081486 SPBio_002279 CC1OC(O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)C(O)C(N)C1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B22 compound treatment 0.1428 -0.00703 -0.22 0.1277 -0.00936 -0.25 -0.3302 -0.9976 3060173 SPBio_002280 NC(=N)NCc1cccc(I)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B23 mock treatment 0.1505 6.73E-4 0.02 0.1347 -0.00236 -0.06 -0.0298 -0.4494 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 B24 mock treatment 0.1342 -0.0156 -0.48 0.1363 -7.62E-4 -0.02 -0.3561 -0.7362 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C01 mock treatment 0.1515 0.00167 0.05 0.1261 -0.011 -0.29 -0.1701 -0.573 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C02 mock treatment 0.1543 0.00447 0.14 0.1364 -6.63E-4 -0.02 0.0853 0.6118 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C03 compound treatment 0.2842 0.134 4.16 0.2073 0.0702 1.87 4.2627 0.9352 1282 SPBio_002281 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C04 compound treatment 0.1614 0.0116 0.36 0.1382 0.00114 0.03 0.2745 0.7643 907527 SPBio_002282 C(C#CCN1CCCC1)N2CCCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C05 compound treatment 0.1467 -0.00313 -0.1 0.1303 -0.00676 -0.18 -0.1959 -0.9573 3036 SPBio_002283 OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C06 compound treatment 0.1526 0.00277 0.09 0.1328 -0.00426 -0.11 -0.0197 -0.1385 1486 SPBio_002284 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C07 compound treatment 0.1533 0.00347 0.11 0.1322 -0.00486 -0.13 -0.0157 -0.0934 1000286 SPBio_002285 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C08 compound treatment 0.1801 0.0303 0.94 0.1528 0.0157 0.42 0.9587 0.9345 3189185 SPBio_002286 Cc1cn([C@H]2C[C@@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C09 compound treatment 0.1572 0.00737 0.23 0.1304 -0.00666 -0.18 0.0356 0.1232 809 SPBio_002287 CNCCC=C1c2ccccc2CCc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C10 compound treatment 0.1593 0.00947 0.29 0.1351 -0.00196 -0.05 0.1702 0.5718 1192 SPBio_002288 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C11 compound treatment 0.1269 -0.0229 -0.71 0.1256 -0.0115 -0.31 -0.7175 -0.9293 112 SPBio_002289 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C12 compound treatment 0.1522 0.00237 0.07 0.137 -6.25E-5 0.0 0.0507 0.6909 3068881 SPBio_002290 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C13 compound treatment 0.2225 0.0727 2.25 0.1674 0.0303 0.81 2.1612 0.9048 1000009 SPBio_002291 C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C14 compound treatment 0.1525 0.00267 0.08 0.1396 0.00254 0.07 0.1063 0.9951 1471 SPBio_002292 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C15 compound treatment 0.2081 0.0583 1.8 0.1625 0.0254 0.68 1.7539 0.9109 104 SPBio_002293 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C16 compound treatment 0.1614 0.0116 0.36 0.1413 0.00424 0.11 0.333 0.8872 2431 SPBio_002294 CCN(CC)CCNC(=O)c1ccc(N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C17 compound treatment 0.1456 -0.00423 -0.13 0.1422 0.00514 0.14 0.0044 0.0235 746 SPBio_002295 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C18 compound treatment 0.1426 -0.00723 -0.22 0.1456 0.00854 0.23 0.003 0.0093 3189186 SPBio_002296 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C19 compound treatment 0.186 0.0362 1.12 0.1376 5.37E-4 0.01 0.8011 0.7161 1485 SPBio_002297 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C20 compound treatment 0.1468 -0.00303 -0.09 0.1374 3.37E-4 0.01 -0.0598 -0.6362 3368 SPBio_002298 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C21 compound treatment 0.1446 -0.00523 -0.16 0.1277 -0.00936 -0.25 -0.2908 -0.9779 1000106 SPBio_002299 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C22 compound treatment 0.1365 -0.0133 -0.41 0.1231 -0.014 -0.37 -0.5547 -0.9987 1001939 SPBio_002300 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C23 mock treatment 0.154 0.00417 0.13 0.1389 0.00184 0.05 0.1259 0.912 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 C24 mock treatment 0.1577 0.00787 0.24 0.135 -0.00206 -0.05 0.1333 0.5339 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D01 mock treatment 0.1669 0.0171 0.53 0.1388 0.00174 0.05 0.4061 0.7662 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D02 mock treatment 0.1581 0.00827 0.26 0.1376 5.37E-4 0.01 0.1911 0.7455 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D03 compound treatment 0.1425 -0.00733 -0.23 0.1342 -0.00286 -0.08 -0.2142 -0.8959 3189308 SPBio_002301 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D04 compound treatment 0.1387 -0.0111 -0.34 0.1204 -0.0167 -0.44 -0.5575 -0.992 2120971 SPBio_002302 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D05 compound treatment 0.1553 0.00547 0.17 0.1363 -7.62E-4 -0.02 0.1053 0.6177 2117676 SPBio_002303 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D06 compound treatment 0.2866 0.137 4.23 0.2629 0.126 3.36 5.3635 0.9934 3172716 SPBio_002304 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D07 compound treatment 0.2207 0.0709 2.19 0.166 0.0289 0.77 2.0954 0.9018 1023517 SPBio_002305 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D08 compound treatment 0.1847 0.0349 1.08 0.1666 0.0295 0.79 1.3195 0.9881 1782 SPBio_002306 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D09 compound treatment 1.6546 1.5 46.53 1.008 0.871 23.22 49.3268 0.9484 360 SPBio_002307 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D10 compound treatment 0.1427 -0.00713 -0.22 0.1369 -1.63E-4 0.0 -0.1589 -0.7209 912 SPBio_002308 CCCc1cc(=O)[nH]c(=S)[nH]1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D11 compound treatment 0.1614 0.0116 0.36 0.1422 0.00514 0.14 0.3499 0.9132 1064663 SPBio_002309 CC(=O)NC(CC(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D12 compound treatment 0.1246 -0.0252 -0.78 0.1214 -0.0157 -0.42 -0.847 -0.9571 3189441 SPBio_002310 CC(C)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D13 compound treatment 0.1868 0.037 1.14 0.1748 0.0377 1.01 1.5201 0.998 3189309 SPBio_002311 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D14 compound treatment 0.1869 0.0371 1.15 0.1528 0.0157 0.42 1.1074 0.9071 3487464 SPBio_002312 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D15 compound treatment 0.2163 0.0665 2.06 0.1509 0.0138 0.37 1.7145 0.8209 1960 SPBio_002313 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D16 compound treatment 0.1452 -0.00463 -0.14 0.1421 0.00504 0.13 -0.0062 -0.0315 3177604 SPBio_002314 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](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]9O[C@H](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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D17 compound treatment 0.158 0.00817 0.25 0.1466 0.00954 0.25 0.3586 1.0 951 SPBio_002315 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D18 compound treatment 0.3011 0.151 4.68 0.2847 0.148 3.94 6.0917 0.9963 1263 SPBio_002316 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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D19 compound treatment 0.1556 0.00577 0.18 0.1428 0.00574 0.15 0.2344 0.997 982 SPBio_002317 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D20 compound treatment 0.1335 -0.0163 -0.5 0.1262 -0.0109 -0.29 -0.5618 -0.9652 1489 SPBio_002318 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D21 compound treatment 0.152 0.00217 0.07 0.1733 0.0362 0.97 0.7308 0.7545 3189310 SPBio_002319 CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D22 compound treatment 0.1418 -0.00803 -0.25 0.1437 0.00664 0.18 -0.0504 -0.1652 1113307 SPBio_002320 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D23 mock treatment 0.1641 0.0143 0.44 0.1369 -1.63E-4 0.0 0.3091 0.7001 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 D24 mock treatment 0.1401 -0.00973 -0.3 0.1371 3.75E-5 0.0 -0.212 -0.7048 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E01 mock treatment 0.1513 0.00147 0.05 0.1367 -3.63E-4 -0.01 0.0254 0.545 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E02 mock treatment 0.1458 -0.00403 -0.12 0.142 0.00494 0.13 0.005 0.0279 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E03 compound treatment 0.1531 0.00327 0.1 0.1361 -9.63E-4 -0.03 0.0534 0.5116 3189178 SPBio_002321 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)C#C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E04 compound treatment 0.1273 -0.0225 -0.7 0.1434 0.00634 0.17 -0.3731 -0.5205 1188 SPBio_002322 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E05 compound treatment 0.149 -8.27E-4 -0.03 0.1311 -0.00596 -0.16 -0.1305 -0.8104 938 SPBio_002323 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E06 compound treatment 0.1673 0.0175 0.54 0.1444 0.00734 0.2 0.5204 0.9056 1510 SPBio_002324 CN(C)CCN(Cc1cccs1)c2ccccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E07 compound treatment 0.1609 0.0111 0.34 0.1369 -1.63E-4 0.0 0.2391 0.6981 3060494 SPBio_002325 CN(C)CC/C=C/1\c2ccccc2COc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E08 compound treatment 0.1753 0.0255 0.79 0.1453 0.00824 0.22 0.7124 0.871 844 SPBio_002326 CNCCCN1c2ccccc2CCc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E09 compound treatment 0.1358 -0.014 -0.43 0.1402 0.00314 0.08 -0.2476 -0.5604 1240 SPBio_002327 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E10 compound treatment 0.1452 -0.00463 -0.14 0.148 0.0109 0.29 0.1051 0.3234 2203 SPBio_002328 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E11 compound treatment 0.1545 0.00467 0.14 0.1451 0.00804 0.21 0.2537 0.9816 3189179 SPBio_002329 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[n-]c2c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E12 compound treatment 0.156 0.00617 0.19 0.1586 0.0215 0.57 0.5411 0.8941 1390 SPBio_002330 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E13 compound treatment 0.1568 0.00697 0.22 0.1462 0.00914 0.24 0.3248 0.9981 1112 SPBio_002331 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E14 compound treatment 0.1388 -0.011 -0.34 0.144 0.00694 0.18 -0.1103 -0.2844 1476 SPBio_002332 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E15 compound treatment 0.1055 -0.0443 -1.37 0.0952 -0.0419 -1.12 -1.7586 -0.9948 1272 SPBio_002333 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E16 compound treatment 0.1966 0.0468 1.45 0.177 0.0399 1.06 1.7758 0.9887 3189187 SPBio_002334 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E17 compound treatment 0.1567 0.00687 0.21 0.1527 0.0156 0.42 0.4452 0.9511 2359 SPBio_002335 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E18 compound treatment 0.1469 -0.00293 -0.09 0.1574 0.0203 0.54 0.3195 0.5811 3068882 SPBio_002336 CN(C)CC/C=C\1/c2ccccc2Sc3ccc(Cl)cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E19 compound treatment 0.1323 -0.0175 -0.54 0.1429 0.00584 0.16 -0.2732 -0.4845 1393 SPBio_002337 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E20 compound treatment 0.1531 0.00327 0.1 0.1591 0.022 0.59 0.4871 0.8169 1000292 SPBio_002338 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E21 compound treatment 0.1396 -0.0102 -0.32 0.145 0.00794 0.21 -0.074 -0.1944 1215 SPBio_002339 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E22 compound treatment 0.1572 0.00737 0.23 0.1528 0.0157 0.42 0.458 0.9589 417 SPBio_002340 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E23 mock treatment 0.1553 0.00547 0.17 0.1433 0.00624 0.17 0.2373 1.0 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 E24 mock treatment 0.1512 0.00137 0.04 0.1495 0.0124 0.33 0.2645 0.7912 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F01 mock treatment 0.1629 0.0131 0.4 0.149 0.0119 0.32 0.511 0.993 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F02 mock treatment 0.1621 0.0123 0.38 0.146 0.00894 0.24 0.4369 0.9749 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F03 compound treatment 0.1329 -0.0169 -0.52 0.1142 -0.0229 -0.61 -0.8012 -0.9971 998 SPBio_002341 CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F04 compound treatment 0.1663 0.0165 0.51 0.143 0.00594 0.16 0.4722 0.8851 1002022 SPBio_002342 NC(CCC(=O)O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F05 compound treatment 0.1473 -0.00253 -0.08 0.1475 0.0104 0.28 0.1416 0.4897 3069011 SPBio_002343 NCCC(=O)NCCc1c[nH]cn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F06 compound treatment 0.1463 -0.00353 -0.11 0.1499 0.0128 0.34 0.1649 0.4591 2121358 SPBio_002344 OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F07 compound treatment 0.1465 -0.00333 -0.1 0.1434 0.00634 0.17 0.0468 0.2363 1409 SPBio_002345 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F08 compound treatment 0.1678 0.018 0.56 0.162 0.0249 0.66 0.8632 0.996 3487465 SPBio_002346 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F09 compound treatment 0.2228 0.073 2.26 0.161 0.0239 0.64 2.0471 0.8729 3189311 SPBio_002347 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F10 compound treatment 0.1471 -0.00273 -0.08 0.1396 0.00254 0.07 -0.0118 -0.1089 3189442 SPBio_002348 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F11 compound treatment 0.1843 0.0345 1.07 0.1559 0.0188 0.5 1.109 0.941 2117409 SPBio_002349 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F12 compound treatment 0.1597 0.00987 0.31 0.1542 0.0171 0.46 0.539 0.9808 1252 SPBio_002350 CC(C)NCC(O)c1cc(O)cc(O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F13 compound treatment 0.1633 0.0135 0.42 0.1402 0.00314 0.08 0.3538 0.8325 907205 SPBio_002351 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F14 compound treatment 0.1649 0.0151 0.47 0.1387 0.00164 0.04 0.3605 0.77 2080587 SPBio_002352 CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(=CCC3N)CN)C2O)OCC1(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F15 compound treatment 0.1879 0.0381 1.18 0.1494 0.0123 0.33 1.0652 0.8713 3173763 SPBio_002353 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F16 compound treatment 0.2079 0.0581 1.8 0.1569 0.0198 0.53 1.6439 0.8781 353 SPBio_002354 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F17 compound treatment 0.1637 0.0139 0.43 0.1478 0.0107 0.29 0.5058 0.9807 3180147 SPBio_002355 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F18 compound treatment 0.8559 0.706 21.84 0.4483 0.311 8.3 21.3083 0.9122 2269 SPBio_002356 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F19 compound treatment 0.1332 -0.0166 -0.51 0.1276 -0.00946 -0.25 -0.542 -0.9463 3189312 SPBio_002357 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](O)CCC3=C)/CCC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F20 compound treatment 0.1392 -0.0106 -0.33 0.1254 -0.0117 -0.31 -0.4523 -0.9996 2922 SPBio_002358 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F21 compound treatment 0.1554 0.00557 0.17 0.1288 -0.00826 -0.22 -0.0339 -0.1212 3487430 SPBio_002359 COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F22 compound treatment 0.1413 -0.00853 -0.26 0.147 0.00994 0.26 9.0E-4 0.0025 1000807 SPBio_002360 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F23 mock treatment 0.1691 0.0193 0.6 0.145 0.00794 0.21 0.5711 0.903 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 F24 mock treatment 0.1602 0.0104 0.32 0.1419 0.00484 0.13 0.318 0.9199 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G01 mock treatment 0.1487 -0.00113 -0.03 0.1386 0.00154 0.04 0.0044 0.0809 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G02 mock treatment 0.1542 0.00437 0.14 0.1292 -0.00786 -0.21 -0.0526 -0.2109 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G03 compound treatment 0.1607 0.0109 0.34 0.1277 -0.00936 -0.25 0.0612 0.1462 3069234 SPBio_002361 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G04 compound treatment 0.1491 -7.27E-4 -0.02 0.1375 4.38E-4 0.01 -0.0076 -0.3017 1332 SPBio_002362 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G05 compound treatment 0.7541 0.604 18.69 0.2353 0.0982 2.62 15.066 0.7984 2797 SPBio_002363 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G06 compound treatment 0.4726 0.323 9.98 0.303 0.166 4.42 10.1869 0.933 3480458 SPBio_002364 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G07 compound treatment 0.4128 0.263 8.13 0.2454 0.108 2.89 7.7932 0.903 3176928 SPBio_002365 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G08 compound treatment 0.1524 0.00257 0.08 0.1481 0.011 0.29 0.2644 0.8672 1048 SPBio_002366 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G09 compound treatment 0.3611 0.211 6.53 0.2606 0.124 3.29 6.9493 0.9497 3189180 SPBio_002367 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G10 compound treatment 0.1663 0.0165 0.51 0.1561 0.019 0.51 0.7192 1.0 1526 SPBio_002368 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G11 compound treatment 0.15 1.73E-4 0.01 0.1393 0.00224 0.06 0.046 0.7676 1172 SPBio_002369 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G12 compound treatment 0.1553 0.00547 0.17 0.169 0.0319 0.85 0.7219 0.8314 1105 SPBio_002370 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G13 compound treatment 0.6623 0.512 15.85 0.1777 0.0406 1.08 11.9726 0.7537 404 SPBio_002371 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G14 compound treatment 0.1419 -0.00793 -0.25 0.1574 0.0203 0.54 0.2101 0.3531 3068883 SPBio_002372 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G15 compound treatment 0.161 0.0112 0.35 0.1426 0.00554 0.15 0.3487 0.9281 1100 SPBio_002373 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G16 compound treatment 0.1682 0.0184 0.57 0.1667 0.0296 0.79 0.9606 0.9869 3189189 SPBio_002374 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G17 compound treatment 0.1613 0.0115 0.35 0.1373 2.38E-4 0.01 0.2554 0.7196 3172 SPBio_002375 C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G18 compound treatment 0.2432 0.0934 2.89 0.2053 0.0682 1.82 3.3284 0.9752 1000342 SPBio_002376 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G19 compound treatment 0.2622 0.112 3.48 0.1822 0.0451 1.2 3.3084 0.8996 1001967 SPBio_002377 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G20 compound treatment 0.1572 0.00737 0.23 0.137 -6.25E-5 0.0 0.1601 0.7019 1000343 SPBio_002378 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G21 compound treatment 0.1987 0.0489 1.51 0.1579 0.0208 0.56 1.4616 0.9077 3177396 SPBio_002379 COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G22 compound treatment 0.1392 -0.0106 -0.33 0.1261 -0.011 -0.29 -0.4391 -0.9983 764 SPBio_002380 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G23 mock treatment 0.158 0.00817 0.25 0.1492 0.0121 0.32 0.4076 0.9925 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 G24 mock treatment 0.1585 0.00867 0.27 0.1518 0.0147 0.39 0.4675 0.9827 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H01 mock treatment 0.1452 -0.00463 -0.14 0.1486 0.0115 0.31 0.1164 0.343 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H02 mock treatment 0.1534 0.00357 0.11 0.138 9.38E-4 0.02 0.0958 0.8457 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H03 compound treatment 0.1555 0.00567 0.18 0.1338 -0.00326 -0.09 0.0625 0.3194 1055132 SPBio_002381 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H04 compound treatment 0.1496 -2.27E-4 -0.01 0.1343 -0.00276 -0.07 -0.057 -0.7709 1095093 SPBio_002382 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H05 compound treatment 0.176 0.0262 0.81 0.1418 0.00474 0.13 0.6617 0.8077 3054850 SPBio_002383 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H06 compound treatment 0.1438 -0.00603 -0.19 0.1448 0.00774 0.21 0.0141 0.0507 2141046 SPBio_002384 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H07 compound treatment 0.1647 0.0149 0.46 0.1426 0.00554 0.15 0.4297 0.8894 3189313 SPBio_002385 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H08 compound treatment 0.1538 0.00397 0.12 0.1446 0.00754 0.2 0.229 0.9721 3068692 SPBio_002386 CNCCC=C1c2ccccc2C=Cc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H09 compound treatment 0.2254 0.0756 2.34 0.1882 0.0511 1.36 2.6168 0.9671 1037 SPBio_002387 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H10 compound treatment 0.1409 -0.00893 -0.28 0.143 0.00594 0.16 -0.0832 -0.2616 889 SPBio_002388 NC(=O)c1cnccn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H11 compound treatment 0.1936 0.0438 1.35 0.1647 0.0276 0.74 1.4783 0.9591 3069049 SPBio_002389 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H12 compound treatment 0.1459 -0.00393 -0.12 0.1489 0.0118 0.32 0.1373 0.4061 2900 SPBio_002390 CN1C(=O)OC(C)(C)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H13 compound treatment 0.7256 0.576 17.81 0.3189 0.182 4.85 16.0191 0.8681 3189314 SPBio_002391 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H14 compound treatment 0.1535 0.00367 0.11 0.1316 -0.00546 -0.15 -0.0227 -0.1227 1607 SPBio_002392 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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H15 compound treatment 0.1716 0.0218 0.67 0.144 0.00694 0.18 0.6069 0.8692 3189315 SPBio_002393 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H16 compound treatment 0.1629 0.0131 0.4 0.1363 -7.62E-4 -0.02 0.2715 0.6707 3189443 SPBio_002394 CC1OC(OC/2CC3O[C@@](O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)C(O)C(N)C1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H17 compound treatment 0.153 0.00317 0.1 0.1631 0.026 0.69 0.5603 0.7991 1000279 SPBio_002395 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H18 compound treatment 0.2207 0.0709 2.19 0.1911 0.054 1.44 2.5687 0.9793 3060147 SPBio_002396 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H19 compound treatment 0.1662 0.0164 0.51 0.1393 0.00224 0.06 0.4002 0.785 3069053 SPBio_002397 CCOC(=O)n1ccn(C)c1=S 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H20 compound treatment 0.2146 0.0648 2.0 0.1704 0.0333 0.89 2.045 0.9331 3068724 SPBio_002398 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H21 compound treatment 0.1336 -0.0162 -0.5 0.1303 -0.00676 -0.18 -0.4823 -0.9046 1001924 SPBio_002399 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H22 compound treatment 0.2663 0.116 3.6 0.2216 0.0845 2.25 4.1409 0.9745 1448 SPBio_002400 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H23 mock treatment 0.1538 0.00397 0.12 0.1395 0.00244 0.06 0.1328 0.9557 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 H24 mock treatment 0.1441 -0.00573 -0.18 0.1326 -0.00446 -0.12 -0.2094 -0.9813 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I01 mock treatment 0.1412 -0.00863 -0.27 0.1262 -0.0109 -0.29 -0.3935 -0.9992 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I02 mock treatment 0.1552 0.00537 0.17 0.1321 -0.00496 -0.13 0.0239 0.1127 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I03 compound treatment 0.2018 0.052 1.61 0.164 0.0269 0.72 1.6444 0.9341 1000235 SPBio_002401 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I04 compound treatment 0.1498 -2.66E-5 0.0 0.135 -0.00206 -0.05 -0.0395 -0.7176 3189191 SPBio_002402 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I05 compound treatment 0.1726 0.0228 0.7 0.1326 -0.00446 -0.12 0.4138 0.5794 1033 SPBio_002403 CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I06 compound treatment 0.1542 0.00437 0.14 0.128 -0.00906 -0.24 -0.0752 -0.2717 3068885 SPBio_002404 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I07 compound treatment 0.1464 -0.00343 -0.11 0.1315 -0.00556 -0.15 -0.1798 -0.9864 1019722 SPBio_002405 CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I08 compound treatment 0.1678 0.018 0.56 0.1542 0.0171 0.46 0.7162 0.9953 1352 SPBio_002406 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I09 compound treatment 0.1472 -0.00263 -0.08 0.1355 -0.00156 -0.04 -0.0869 -0.9519 1164 SPBio_002407 CCN(CC)C(=O)N1CCN(C)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I10 compound treatment 0.134 -0.0158 -0.49 0.1276 -0.00946 -0.25 -0.5245 -0.9525 3177235 SPBio_002408 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I11 compound treatment 0.1364 -0.0134 -0.42 0.1256 -0.0115 -0.31 -0.5097 -0.9886 1000071 SPBio_002409 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I12 compound treatment 0.1639 0.0141 0.44 0.1549 0.0178 0.48 0.6441 0.999 3189192 SPBio_002410 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I13 compound treatment 0.1512 0.00137 0.04 0.1402 0.00314 0.08 0.0892 0.9506 1158 SPBio_002411 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I14 compound treatment 0.149 -8.27E-4 -0.03 0.1469 0.00984 0.26 0.1674 0.6352 701 SPBio_002412 Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I15 compound treatment 0.1395 -0.0103 -0.32 0.138 9.38E-4 0.02 -0.2081 -0.6498 3480597 SPBio_002413 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I16 compound treatment 0.1465 -0.00333 -0.1 0.1365 -5.62E-4 -0.01 -0.0833 -0.8017 705 SPBio_002414 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I17 compound treatment 0.1387 -0.0111 -0.34 0.1344 -0.00266 -0.07 -0.2935 -0.8354 1180 SPBio_002415 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I18 compound treatment 0.1457 -0.00413 -0.13 0.1386 0.00154 0.04 -0.0612 -0.4569 1000048 SPBio_002416 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I19 compound treatment 0.1579 0.00807 0.25 0.1332 -0.00386 -0.1 0.1037 0.384 830 SPBio_002417 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I20 compound treatment 0.1597 0.00987 0.31 0.1543 0.0172 0.46 0.5409 0.9803 1504 SPBio_002418 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I21 compound treatment 0.1927 0.0429 1.33 0.1752 0.0381 1.02 1.6566 0.9914 753 SPBio_002419 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I22 compound treatment 2.1268 1.98 61.14 1.8317 1.69 45.19 75.1835 0.9889 2873 SPBio_002420 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I23 mock treatment 0.1558 0.00597 0.18 0.1362 -8.63E-4 -0.02 0.1144 0.6143 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 I24 mock treatment 0.1472 -0.00263 -0.08 0.1471 0.01 0.27 0.1318 0.4713 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J01 mock treatment 0.1547 0.00487 0.15 0.1415 0.00444 0.12 0.1902 0.9928 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J02 mock treatment 0.1447 -0.00513 -0.16 0.1386 0.00154 0.04 -0.0831 -0.5076 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J03 compound treatment 0.1444 -0.00543 -0.17 0.1253 -0.0118 -0.31 -0.3404 -0.9571 386 SPBio_002421 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J04 compound treatment 0.1496 -2.27E-4 -0.01 0.1338 -0.00326 -0.09 -0.0665 -0.7616 821975 SPBio_002422 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J05 compound treatment 0.1491 -7.27E-4 -0.02 0.1405 0.00344 0.09 0.0489 0.5184 2078 SPBio_002423 CCCCc1ccc(nc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J06 compound treatment 0.1989 0.0491 1.52 0.1983 0.0612 1.63 2.2277 0.9993 3189444 SPBio_002424 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)/C(=C\C)/NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J07 compound treatment 0.1531 0.00327 0.1 0.132 -0.00506 -0.13 -0.0239 -0.1415 3189316 SPBio_002425 COc1ccc(cc1)c2ccc(=N)n(CCCC(=O)O)n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J08 compound treatment 0.153 0.00317 0.1 0.1507 0.0136 0.36 0.3265 0.8669 3068727 SPBio_002426 C[S+](=N)([O-])CC[C@H](N)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J09 compound treatment 0.1539 0.00407 0.13 0.1436 0.00654 0.17 0.2123 0.9873 3189317 SPBio_002427 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C46[C@@H](O)C(=O)O[C@H]6OC3(C(=O)O5)[C@@]12O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J10 compound treatment 0.1275 -0.0223 -0.69 0.1355 -0.00156 -0.04 -0.5177 -0.7484 737 SPBio_002428 c1nc(cs1)c2nc3ccccc3[nH]2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J11 compound treatment 0.1517 0.00187 0.06 0.1409 0.00384 0.1 0.1133 0.9637 716 SPBio_002429 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J12 compound treatment 0.1605 0.0107 0.33 0.155 0.0179 0.48 0.5716 0.9836 3189445 SPBio_002430 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J13 compound treatment 0.1492 -6.27E-4 -0.02 0.1479 0.0108 0.29 0.1906 0.6582 1300555 SPBio_002431 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J14 compound treatment 0.1468 -0.00303 -0.09 0.1304 -0.00666 -0.18 -0.1918 -0.9552 803 SPBio_002432 CCc1cc(ccn1)C(=S)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J15 compound treatment 0.3087 0.159 4.91 0.216 0.0789 2.1 4.9625 0.9284 2080102 SPBio_002433 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J16 compound treatment 0.2245 0.0747 2.31 0.206 0.0689 1.84 2.9327 0.9936 900 SPBio_002434 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J17 compound treatment 0.1612 0.0114 0.35 0.1383 0.00124 0.03 0.272 0.7701 3069083 SPBio_002435 Nc1c2ccccc2nc3c(O)cccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J18 compound treatment 0.1299 -0.0199 -0.62 0.1325 -0.00456 -0.12 -0.5218 -0.8307 3068731 SPBio_002436 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J19 compound treatment 0.1616 0.0118 0.36 0.1389 0.00184 0.05 0.2921 0.7951 992 SPBio_002437 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J20 compound treatment 0.138 -0.0118 -0.37 0.1326 -0.00446 -0.12 -0.3428 -0.8912 4379 SPBio_002438 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J21 compound treatment 0.1672 0.0174 0.54 0.1583 0.0212 0.57 0.7803 0.9997 1265 SPBio_002439 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J22 compound treatment 0.1531 0.00327 0.1 0.1381 0.00104 0.03 0.0911 0.8685 1470254 SPBio_002440 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J23 mock treatment 0.1619 0.0121 0.37 0.1505 0.0134 0.36 0.5174 0.9998 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 J24 mock treatment 0.1582 0.00837 0.26 0.137 -6.25E-5 0.0 0.1819 0.7025 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K01 mock treatment 0.1431 -0.00673 -0.21 0.1348 -0.00226 -0.06 -0.1898 -0.8761 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K02 mock treatment 0.143 -0.00683 -0.21 0.1285 -0.00856 -0.23 -0.3107 -0.9992 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K03 compound treatment 0.2729 0.123 3.81 0.2734 0.136 3.64 5.2619 0.9997 3068677 SPBio_002441 OC1=NC(=O)CN1/N=C/c2ccc(o2)c3ccc(cc3)[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K04 compound treatment 0.8944 0.745 23.03 0.5854 0.448 11.96 24.7352 0.9534 771 SPBio_002442 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K05 compound treatment 0.1386 -0.0112 -0.35 0.1237 -0.0134 -0.36 -0.4974 -0.9999 850 SPBio_002443 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K06 compound treatment 0.1536 0.00377 0.12 0.1346 -0.00246 -0.07 0.0361 0.2695 907283 SPBio_002444 NC(=N)N1CCc2ccccc2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K07 compound treatment 0.2192 0.0694 2.15 0.1691 0.032 0.85 2.1211 0.9185 936 SPBio_002445 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K08 compound treatment 0.2055 0.0557 1.72 0.1902 0.0531 1.42 2.2193 0.9953 1000064 SPBio_002446 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K09 compound treatment 0.1396 -0.0102 -0.32 0.1356 -0.00146 -0.04 -0.2512 -0.7883 1060 SPBio_002447 CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K10 compound treatment 0.1592 0.00937 0.29 0.1471 0.01 0.27 0.3942 0.9992 3189193 SPBio_002448 CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K11 compound treatment 0.1426 -0.00723 -0.22 0.135 -0.00206 -0.05 -0.1969 -0.8556 1069 SPBio_002449 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K12 compound treatment 0.1414 -0.00843 -0.26 0.1372 1.37E-4 0.0 -0.1817 -0.6971 1496 SPBio_002450 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K13 compound treatment 0.2518 0.102 3.15 0.1779 0.0408 1.09 2.9999 0.8992 1113 SPBio_002451 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K14 compound treatment 0.1287 -0.0211 -0.65 0.1197 -0.0174 -0.46 -0.7894 -0.9858 3068886 SPBio_002452 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K15 compound treatment 0.1287 -0.0211 -0.65 0.1334 -0.00366 -0.1 -0.531 -0.8039 3068682 SPBio_002453 CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K16 compound treatment 0.1512 0.00137 0.04 0.1315 -0.00556 -0.15 -0.0748 -0.4851 975 SPBio_002454 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K17 compound treatment 0.1271 -0.0227 -0.7 0.1335 -0.00356 -0.09 -0.5641 -0.7954 1348 SPBio_002455 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K18 compound treatment 0.1318 -0.018 -0.56 0.1351 -0.00196 -0.05 -0.4312 -0.7701 1000105 SPBio_002456 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K19 compound treatment 0.1545 0.00467 0.14 0.137 -6.25E-5 0.0 0.101 0.6989 3055129 SPBio_002457 CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)c5ccc(cc5)N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K20 compound treatment 0.1554 0.00557 0.17 0.1351 -0.00196 -0.05 0.0849 0.4712 1000143 SPBio_002458 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K21 compound treatment 0.1383 -0.0115 -0.36 0.1255 -0.0116 -0.31 -0.4701 -0.9974 1045066 SPBio_002459 O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K22 compound treatment 0.1575 0.00767 0.24 0.137 -6.25E-5 0.0 0.1666 0.7021 2777 SPBio_002460 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K23 mock treatment 0.1461 -0.00373 -0.12 0.1416 0.00454 0.12 0.0041 0.0243 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 K24 mock treatment 0.1374 -0.0124 -0.38 0.1409 0.00384 0.1 -0.1994 -0.5013 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L01 mock treatment 0.1497 -1.27E-4 0.0 0.1231 -0.014 -0.37 -0.266 -0.7145 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L02 mock treatment 0.1425 -0.00733 -0.23 0.1361 -9.63E-4 -0.03 -0.1784 -0.7822 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L03 compound treatment 0.16 0.0102 0.31 0.1524 0.0153 0.41 0.5117 0.9916 1055159 SPBio_002461 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L04 compound treatment 0.1356 -0.0142 -0.44 0.1328 -0.00426 -0.11 -0.3915 -0.8615 907463 SPBio_002462 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L05 compound treatment 0.1487 -0.00113 -0.03 0.1361 -9.63E-4 -0.03 -0.0428 -0.9887 3189433 SPBio_002463 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L06 compound treatment 0.1454 -0.00443 -0.14 0.1253 -0.0118 -0.31 -0.3186 -0.9309 1024517 SPBio_002464 COc1cc2CCNC(C)c2cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L07 compound treatment 0.1554 0.00557 0.17 0.1289 -0.00816 -0.22 -0.032 -0.1154 3069088 SPBio_002465 COC1=C[C@@H]2[C@@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L08 compound treatment 0.1452 -0.00463 -0.14 0.1267 -0.0104 -0.28 -0.2966 -0.9531 1193 SPBio_002466 CCOc1ccc(NC(=O)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L09 compound treatment 0.2062 0.0564 1.74 0.159 0.0219 0.58 1.6464 0.8953 1134 SPBio_002467 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L10 compound treatment 0.3432 0.193 5.98 0.1349 -0.00216 -0.06 4.1878 0.7003 3474094 SPBio_002468 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L11 compound treatment 0.1385 -0.0113 -0.35 0.1278 -0.00926 -0.25 -0.4223 -0.9854 3174101 SPBio_002469 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L12 compound treatment 0.1388 -0.011 -0.34 0.1313 -0.00576 -0.15 -0.3498 -0.9352 3058468 SPBio_002470 COc1ccc(OC)c(c1)C(O)C(C)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L13 compound treatment 0.166 0.0162 0.5 0.1601 0.023 0.61 0.788 0.9948 3174345 SPBio_002471 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L14 compound treatment 0.1444 -0.00543 -0.17 0.1234 -0.0137 -0.36 -0.3763 -0.9381 1001858 SPBio_002472 CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L15 compound treatment 0.1293 -0.0205 -0.63 0.1138 -0.0233 -0.62 -0.8875 -0.9999 1035 SPBio_002473 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L16 compound treatment 0.1338 -0.016 -0.5 0.1271 -0.00996 -0.27 -0.5383 -0.9573 904 SPBio_002474 NC(=O)CN1CCCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L17 compound treatment 0.136 -0.0138 -0.43 0.129 -0.00806 -0.21 -0.4544 -0.9494 988 SPBio_002475 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L18 compound treatment 0.3012 0.151 4.68 0.2827 0.146 3.88 6.0561 0.9957 948 SPBio_002476 O=C1C(C(=O)c2ccccc12)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L19 compound treatment 0.1771 0.0273 0.84 0.1469 0.00984 0.26 0.7819 0.8852 449 SPBio_002477 CC1=CC(=O)c2ccccc2C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L20 compound treatment 0.2373 0.0875 2.71 0.2278 0.0907 2.42 3.6237 0.9985 3189446 SPBio_002478 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L21 compound treatment 0.1441 -0.00573 -0.18 0.1362 -8.63E-4 -0.02 -0.1415 -0.7923 3069122 SPBio_002479 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L22 compound treatment 0.1505 6.73E-4 0.02 0.1323 -0.00476 -0.13 -0.0751 -0.5834 3068774 SPBio_002480 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L23 mock treatment 0.145 -0.00483 -0.15 0.1419 0.00484 0.13 -0.0143 -0.0726 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 L24 mock treatment 0.1386 -0.0112 -0.35 0.1332 -0.00386 -0.1 -0.3183 -0.879 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M01 mock treatment 0.1518 0.00197 0.06 0.1376 5.37E-4 0.01 0.0533 0.85 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M02 mock treatment 0.1574 0.00757 0.23 0.135 -0.00206 -0.05 0.1267 0.5267 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M03 compound treatment 0.1465 -0.00333 -0.1 0.1318 -0.00526 -0.14 -0.172 -0.9883 1608 SPBio_002481 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M04 compound treatment 0.1232 -0.0266 -0.82 0.1123 -0.0248 -0.66 -1.0491 -0.994 907366 SPBio_002482 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M05 compound treatment 0.1445 -0.00533 -0.16 0.1314 -0.00566 -0.15 -0.2232 -0.9991 3068878 SPBio_002483 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M06 compound treatment 0.148 -0.00183 -0.06 0.1299 -0.00716 -0.19 -0.175 -0.8786 3480396 SPBio_002484 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M07 compound treatment 0.1467 -0.00313 -0.1 0.1362 -8.63E-4 -0.02 -0.0846 -0.8515 907526 SPBio_002485 CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc4ccccc24)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M08 compound treatment 0.1541 0.00427 0.13 0.1394 0.00234 0.06 0.1375 0.9412 86 SPBio_002486 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M09 compound treatment 0.0897 -0.0601 -1.86 0.0869 -0.0502 -1.34 -2.2606 -0.9869 773 SPBio_002487 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M10 compound treatment 0.1813 0.0315 0.97 0.1398 0.00274 0.07 0.7399 0.758 1210 SPBio_002488 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M11 compound treatment 0.1582 0.00837 0.26 0.1401 0.00304 0.08 0.2404 0.886 1357 SPBio_002489 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M12 compound treatment 0.2818 0.132 4.08 0.1847 0.0476 1.27 3.7841 0.8853 1135 SPBio_002490 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M13 compound treatment 0.1388 -0.011 -0.34 0.1326 -0.00446 -0.12 -0.3253 -0.9006 927 SPBio_002491 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M14 compound treatment 0.118 -0.0318 -0.98 0.1171 -0.02 -0.53 -1.0724 -0.9584 907273 SPBio_002492 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M15 compound treatment 0.3371 0.187 5.79 0.2967 0.16 4.26 7.1051 0.9885 876 SPBio_002493 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M16 compound treatment 0.1399 -0.00993 -0.31 0.1347 -0.00236 -0.06 -0.2616 -0.8348 990 SPBio_002494 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M17 compound treatment 0.1157 -0.0341 -1.06 0.1183 -0.0188 -0.5 -1.1 -0.9418 2117626 SPBio_002495 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M18 compound treatment 0.127 -0.0228 -0.71 0.1194 -0.0177 -0.47 -0.8322 -0.9807 1351 SPBio_002496 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M19 compound treatment 1.0607 0.911 28.17 1.2556 1.12 29.83 41.0085 0.9996 467359 SPBio_002497 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M20 compound treatment 0.1409 -0.00893 -0.28 0.1185 -0.0186 -0.49 -0.5452 -0.962 3060108 SPBio_002498 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M21 compound treatment 0.1351 -0.0147 -0.46 0.1316 -0.00546 -0.15 -0.425 -0.8889 714 SPBio_002499 CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M22 compound treatment 0.1419 -0.00793 -0.25 0.1395 0.00244 0.06 -0.1274 -0.5023 1000211 SPBio_002500 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M23 mock treatment 0.1624 0.0126 0.39 0.1421 0.00504 0.13 0.3699 0.8992 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 M24 mock treatment 0.1462 -0.00363 -0.11 0.1387 0.00164 0.04 -0.0484 -0.4024 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N01 mock treatment 0.1648 0.015 0.46 0.1427 0.00564 0.15 0.4337 0.8909 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N02 mock treatment 0.146 -0.00383 -0.12 0.1369 -1.63E-4 0.0 -0.0867 -0.7325 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N03 compound treatment 0.1527 0.00287 0.09 0.1407 0.00364 0.1 0.1314 0.999 2830 SPBio_002501 Clc1ccc2n(C3CCN(CCCn4c(=O)[nH]c5ccccc45)CC3)c(=O)[nH]c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N04 compound treatment 0.2022 0.0524 1.62 0.1722 0.0351 0.94 1.8078 0.9661 1309 SPBio_002502 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N05 compound treatment 0.1709 0.0211 0.65 0.1448 0.00774 0.21 0.6067 0.8876 3189434 SPBio_002503 Nc1nc(cs1)/C(=N\OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N06 compound treatment 0.1585 0.00867 0.27 0.1366 -4.63E-4 -0.01 0.1809 0.6739 722 SPBio_002504 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N07 compound treatment 0.1615 0.0117 0.36 0.1429 0.00584 0.16 0.3653 0.9293 3069124 SPBio_002505 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)NC2[C@H](O)OC(CO)[C@@H](O)[C@H]2O)c1I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N08 compound treatment 0.1491 -7.27E-4 -0.02 0.1333 -0.00376 -0.1 -0.0868 -0.8445 1213 SPBio_002506 CNCCc1ccccn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N09 compound treatment 0.1571 0.00727 0.22 0.1413 0.00424 0.11 0.2389 0.9493 3189435 SPBio_002507 C[C@@H](O[C@@H]1[C@H](O)C(CO)O[C@H](O)C1NC(=O)C)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N10 compound treatment 0.1539 0.00407 0.13 0.1398 0.00274 0.07 0.1407 0.9663 1000177 SPBio_002508 NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N11 compound treatment 1.336 1.19 36.68 0.7988 0.662 17.65 38.4154 0.9437 2181 SPBio_002509 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N12 compound treatment 0.1462 -0.00363 -0.11 0.14 0.00294 0.08 -0.0239 -0.1748 1000096 SPBio_002510 C1CN2CC(N=C2S1)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N13 compound treatment 1.002 0.852 26.35 0.3491 0.212 5.65 22.6326 0.8397 1733214 SPBio_002511 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N14 compound treatment 0.1407 -0.00913 -0.28 0.1251 -0.012 -0.32 -0.4251 -0.9981 3068775 SPBio_002512 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N15 compound treatment 0.1607 0.0109 0.34 0.1419 0.00484 0.13 0.329 0.9135 895 SPBio_002513 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N16 compound treatment 0.1625 0.0127 0.39 0.1414 0.00434 0.12 0.3589 0.8783 1214 SPBio_002514 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N17 compound treatment 0.1506 7.73E-4 0.02 0.1441 0.00704 0.19 0.1496 0.7908 822 SPBio_002515 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N18 compound treatment 0.1476 -0.00223 -0.07 0.1363 -7.62E-4 -0.02 -0.0631 -0.8784 1000114 SPBio_002516 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N19 compound treatment 0.2379 0.0881 2.72 0.2172 0.0801 2.14 3.4369 0.9928 1067495 SPBio_002517 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N20 compound treatment 0.164 0.0142 0.44 0.1342 -0.00286 -0.08 0.256 0.5753 1365793 SPBio_002518 COc1ccc(CN2CCNCC2)c(OC)c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N21 compound treatment 0.3676 0.218 6.73 0.275 0.138 3.68 7.3629 0.9595 3069161 SPBio_002519 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N22 compound treatment 0.1616 0.0118 0.36 0.1276 -0.00946 -0.25 0.079 0.1784 3103826 SPBio_002520 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N23 mock treatment 0.1567 0.00687 0.21 0.1405 0.00344 0.09 0.2151 0.9293 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 N24 mock treatment 0.1452 -0.00463 -0.14 0.1357 -0.00136 -0.04 -0.1269 -0.8594 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O01 mock treatment 0.14 -0.00983 -0.3 0.1264 -0.0107 -0.28 -0.4159 -0.9994 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O02 mock treatment 0.1505 6.73E-4 0.02 0.1366 -4.63E-4 -0.01 0.006 0.2481 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O03 compound treatment 0.1384 -0.0114 -0.35 0.1282 -0.00886 -0.24 -0.417 -0.9809 3177204 SPBio_002521 CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.OC(C(O)C(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O04 compound treatment 0.1427 -0.00713 -0.22 0.1249 -0.0122 -0.32 -0.3852 -0.9823 743 SPBio_002522 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O05 compound treatment 0.1249 -0.0249 -0.77 0.1039 -0.0332 -0.88 -1.1704 -0.9977 43 SPBio_002523 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O06 compound treatment 0.1371 -0.0127 -0.39 0.1228 -0.0143 -0.38 -0.5472 -0.9999 3061431 SPBio_002524 OC(C(O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O07 compound treatment 0.1264 -0.0234 -0.72 0.111 -0.0261 -0.69 -1.0037 -0.9998 437 SPBio_002525 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O08 compound treatment 0.15 1.73E-4 0.01 0.1273 -0.00976 -0.26 -0.1803 -0.6924 907335 SPBio_002526 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O09 compound treatment 0.1454 -0.00443 -0.14 0.124 -0.0131 -0.35 -0.3431 -0.9167 3189181 SPBio_002527 CCOC(=O)[C@@H](CCc1ccccc1)NC(C)C(=O)N2CCC[C@@H]2C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O10 compound treatment 0.1328 -0.017 -0.53 0.1221 -0.015 -0.4 -0.6544 -0.9906 3471415 SPBio_002528 NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O11 compound treatment 0.1431 -0.00673 -0.21 0.1467 0.00964 0.26 0.0346 0.1047 1077 SPBio_002529 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O12 compound treatment 0.1399 -0.00993 -0.31 0.1273 -0.00976 -0.26 -0.4011 -0.9966 3068923 SPBio_002530 NCC[C@H](O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O13 compound treatment 0.1124 -0.0374 -1.16 0.1083 -0.0288 -0.77 -1.3607 -0.98 74 SPBio_002531 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O14 compound treatment 0.1275 -0.0223 -0.69 0.114 -0.0231 -0.61 -0.9231 -0.9983 3189304 SPBio_002532 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O15 compound treatment 0.1472 -0.00263 -0.08 0.1389 0.00184 0.05 -0.0228 -0.2402 3055 SPBio_002533 NC(=N)NCCN1CCCCCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O16 compound treatment 0.1163 -0.0335 -1.04 0.1084 -0.0287 -0.76 -1.2736 -0.9887 3068926 SPBio_002534 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O17 compound treatment 0.14 -0.00983 -0.3 0.1369 -1.63E-4 0.0 -0.2179 -0.7171 763 SPBio_002535 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O18 compound treatment 0.3701 0.22 6.81 0.1855 0.0484 1.29 5.7301 0.8265 3189305 SPBio_002536 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1cc2ccccc2c(Cc3cc4ccccc4c(C(=O)O)c3O)c1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O19 compound treatment 0.1264 -0.0234 -0.72 0.11 -0.0271 -0.72 -1.0225 -1.0 907228 SPBio_002537 CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O20 compound treatment 0.1263 -0.0235 -0.73 0.1067 -0.0304 -0.81 -1.087 -0.9986 1041 SPBio_002538 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O21 compound treatment 0.1214 -0.0284 -0.88 0.1193 -0.0178 -0.47 -0.9565 -0.9579 1130 SPBio_002539 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O22 compound treatment 0.1388 -0.011 -0.34 0.1257 -0.0114 -0.3 -0.4554 -0.9983 3189306 SPBio_002540 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O23 mock treatment 0.1376 -0.0122 -0.38 0.1403 0.00324 0.09 -0.2063 -0.532 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 O24 mock treatment 0.1371 -0.0127 -0.39 0.1257 -0.0114 -0.3 -0.4925 -0.9917 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P01 mock treatment 0.1248 -0.025 -0.77 0.1325 -0.00456 -0.12 -0.6333 -0.8083 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P02 mock treatment 0.1385 -0.0113 -0.35 0.1345 -0.00256 -0.07 -0.296 -0.8294 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P03 compound treatment 0.1939 0.0441 1.36 0.1528 0.0157 0.42 1.2605 0.8839 1000325 SPBio_002541 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P04 compound treatment 0.1486 -0.00123 -0.04 0.1245 -0.0126 -0.33 -0.2637 -0.7822 922 SPBio_002542 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P05 compound treatment 0.13 -0.0198 -0.61 0.1291 -0.00796 -0.21 -0.5837 -0.8996 3069162 SPBio_002543 CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P06 compound treatment 0.1272 -0.0226 -0.7 0.1268 -0.0103 -0.27 -0.6883 -0.9161 2284 SPBio_002544 C[C@H](Cc1ccccc1)N(C)CC#C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P07 compound treatment 0.179 0.0292 0.9 0.1629 0.0258 0.69 1.1251 0.9911 3189436 SPBio_002545 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P08 compound treatment 0.1299 -0.0199 -0.62 0.1238 -0.0133 -0.35 -0.6858 -0.9653 1020 SPBio_002546 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P09 compound treatment 0.134 -0.0158 -0.49 0.1272 -0.00986 -0.26 -0.532 -0.9576 1534 SPBio_002547 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P10 compound treatment 0.1301 -0.0197 -0.61 0.1237 -0.0134 -0.36 -0.6833 -0.9672 196 SPBio_002548 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P11 compound treatment 0.1372 -0.0126 -0.39 0.1234 -0.0137 -0.36 -0.5337 -0.9994 1537011 SPBio_002549 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P12 compound treatment 0.2898 0.14 4.33 0.256 0.119 3.17 5.3034 0.9883 1931603 SPBio_002550 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P13 compound treatment 0.1799 0.0301 0.93 0.1556 0.0185 0.49 1.0071 0.9563 2551 SPBio_002551 COc1cc(NC(C)CCCN)c2ncccc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P14 compound treatment 1.4681 1.32 40.77 1.5471 1.41 37.6 55.4134 0.9992 804 SPBio_002552 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P15 compound treatment 0.1243 -0.0255 -0.79 0.114 -0.0231 -0.61 -0.993 -0.9924 1072 SPBio_002553 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P16 compound treatment 0.1375 -0.0123 -0.38 0.1283 -0.00876 -0.23 -0.4348 -0.9724 3189565 SPBio_002554 CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(O)C[C@@H](C)[C@@H]4N[C@H](COCCOC)OC([C@H]4C)[C@]1(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P17 compound treatment 0.154 0.00417 0.13 0.1348 -0.00226 -0.06 0.0486 0.3411 3480329 SPBio_002555 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P18 compound treatment 0.1363 -0.0135 -0.42 0.1186 -0.0185 -0.49 -0.6439 -0.9967 3474312 SPBio_002556 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P19 compound treatment 0.1208 -0.029 -0.9 0.1101 -0.027 -0.72 -1.1431 -0.9939 1362 SPBio_002557 COc1c2occc2cc3ccc(=O)oc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P20 compound treatment 0.1083 -0.0415 -1.28 0.1036 -0.0335 -0.89 -1.539 -0.9842 3060137 SPBio_002558 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P21 compound treatment 0.143 -0.00683 -0.21 0.1326 -0.00446 -0.12 -0.2334 -0.9632 3189437 SPBio_002559 COc1ccc(CC(N)C(=O)N[C@@H]2C(O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P22 compound treatment 0.1157 -0.0341 -1.06 0.1113 -0.0258 -0.69 -1.232 -0.9784 1137095 SPBio_002560 CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P23 mock treatment 0.1372 -0.0126 -0.39 0.1245 -0.0126 -0.33 -0.513 -0.9971 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2165 P24 mock treatment 0.1479 -0.00193 -0.06 0.1269 -0.0102 -0.27 -0.2337 -0.8424 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A01 mock treatment 0.2085 -0.00826 -0.26 0.1968 0.00207 0.06 -0.1416 -0.5417 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A02 mock treatment 0.2132 -0.00356 -0.11 0.1911 -0.00363 -0.1 -0.1463 -0.9979 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A03 compound treatment 0.1924 -0.0244 -0.75 0.1689 -0.0258 -0.69 -1.0198 -0.999 3189566 SPBio_002561 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A04 compound treatment 0.2096 -0.00716 -0.22 0.197 0.00227 0.06 -0.1138 -0.4956 3187611 SPBio_002562 COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A05 compound treatment 0.2286 0.0118 0.37 0.1543 -0.0404 -1.08 -0.5035 -0.4422 907285 SPBio_002563 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A06 compound treatment 1.171 0.954 29.51 0.7705 0.576 15.35 31.7227 0.9536 1254 SPBio_002564 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A07 compound treatment 0.2263 0.00954 0.29 0.2048 0.0101 0.27 0.3984 0.9989 961 SPBio_002565 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A08 compound treatment 0.3213 0.105 3.23 0.2431 0.0484 1.29 3.198 0.9188 3187612 SPBio_002566 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A09 compound treatment 0.7941 0.577 17.85 0.3636 0.169 4.5 15.8088 0.8586 3487467 SPBio_002567 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C2OC)C(=O)OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A10 compound treatment 1.6928 1.48 45.65 0.4384 0.244 6.5 36.8712 0.7997 3069530 SPBio_002568 CC(=O)NC1CCSC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A11 compound treatment 0.2321 0.0153 0.47 0.176 -0.0187 -0.5 -0.0178 -0.0258 1000124 SPBio_002569 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A12 compound treatment 0.3951 0.178 5.52 0.2493 0.0546 1.46 4.9287 0.8641 1000240 SPBio_002570 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A13 compound treatment 0.226 0.00924 0.29 0.199 0.00427 0.11 0.2825 0.9187 976 SPBio_002571 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A14 compound treatment 0.5495 0.333 10.29 0.3274 0.133 3.54 9.7775 0.8986 3187613 SPBio_002572 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A15 compound treatment 0.2287 0.0119 0.37 0.1943 -4.28E-4 -0.01 0.2529 0.6849 3189567 SPBio_002573 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@H]6OC)[C@H](C[C@H]2O)OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A16 compound treatment 0.2321 0.0153 0.47 0.2188 0.0241 0.64 0.7892 0.9889 2060360 SPBio_002574 C1CN=C(C1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A17 compound treatment 0.5974 0.381 11.77 0.334 0.139 3.71 10.9494 0.8871 3141 SPBio_002575 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A18 compound treatment 0.2094 -0.00736 -0.23 0.1985 0.00377 0.1 -0.0899 -0.3612 3069532 SPBio_002576 C[N+]1(C)C[C@@H](O)C[C@H]1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A19 compound treatment 0.2011 -0.0157 -0.48 0.1719 -0.0228 -0.61 -0.773 -0.9936 3068781 SPBio_002577 CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A20 compound treatment 0.2189 0.00214 0.07 0.2082 0.0135 0.36 0.3007 0.8233 946 SPBio_002578 OCCNC(=O)Cn1ccnc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A21 compound treatment 0.1907 -0.0261 -0.81 0.1756 -0.0191 -0.51 -0.9306 -0.9756 3189569 SPBio_002579 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A22 compound treatment 0.2193 0.00254 0.08 0.1935 -0.00123 -0.03 0.0323 0.38 3187614 SPBio_002580 NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)[C@H](O)[C@@H]2N)[C@H](OC3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A23 mock treatment 0.2025 -0.0143 -0.44 0.2069 0.0122 0.32 -0.0824 -0.1505 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 A24 mock treatment 0.2025 -0.0143 -0.44 0.1847 -0.01 -0.27 -0.501 -0.9712 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B01 mock treatment 0.215 -0.00176 -0.05 0.1924 -0.00233 -0.06 -0.0825 -0.9979 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B02 mock treatment 0.2045 -0.0123 -0.38 0.1684 -0.0263 -0.7 -0.7646 -0.9582 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B03 compound treatment 0.2724 0.0556 1.72 0.1979 0.00317 0.08 1.2764 0.741 1606 SPBio_002581 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B04 compound treatment 0.2416 0.0248 0.77 0.1599 -0.0348 -0.93 -0.1136 -0.0943 1412 SPBio_002582 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B05 compound treatment 0.2337 0.0169 0.52 0.2025 0.00777 0.21 0.5169 0.9177 1524 SPBio_002583 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B06 compound treatment 0.241 0.0242 0.75 0.1546 -0.0401 -1.07 -0.2267 -0.1735 3069629 SPBio_002584 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B07 compound treatment 0.2349 0.0181 0.56 0.1984 0.00367 0.1 0.4658 0.8182 883 SPBio_002585 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B08 compound treatment 0.2246 0.00784 0.24 0.2056 0.0109 0.29 0.3763 0.996 818 SPBio_002586 CCC1(CC)C(=O)NC=CC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B09 compound treatment 0.249 0.0322 1.0 0.224 0.0293 0.78 1.2568 0.9927 887 SPBio_002587 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B10 compound treatment 0.1928 -0.024 -0.74 0.2033 0.00857 0.23 -0.3624 -0.4673 795 SPBio_002588 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B11 compound treatment 0.2328 0.016 0.5 0.1992 0.00447 0.12 0.435 0.8528 745 SPBio_002589 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B12 compound treatment 0.2048 -0.012 -0.37 0.1831 -0.0116 -0.31 -0.4809 -0.9961 1129 SPBio_002590 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B13 compound treatment 0.2142 -0.00256 -0.08 0.1886 -0.00613 -0.16 -0.1716 -0.9449 3263 SPBio_002591 CNC(C)(C)Cc1ccccc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B14 compound treatment 0.2229 0.00614 0.19 0.1746 -0.0201 -0.54 -0.2453 -0.431 755 SPBio_002592 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B15 compound treatment 0.4601 0.243 7.53 0.2899 0.0952 2.54 7.1156 0.896 3187750 SPBio_002593 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B16 compound treatment 0.2198 0.00304 0.09 0.1611 -0.0336 -0.9 -0.5677 -0.6296 1088922 SPBio_002594 CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B17 compound treatment 0.2158 -9.64E-4 -0.03 0.1977 0.00297 0.08 0.035 0.4129 751 SPBio_002595 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B18 compound treatment 0.2326 0.0158 0.49 0.236 0.0413 1.1 1.1245 0.9335 3043753 SPBio_002596 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B19 compound treatment 0.2404 0.0236 0.73 0.1987 0.00397 0.11 0.5917 0.8012 1146 SPBio_002597 Nc1ccc(cc1)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B20 compound treatment 0.2171 3.36E-4 0.01 0.1904 -0.00433 -0.12 -0.0743 -0.6408 2570 SPBio_002598 NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B21 compound treatment 0.2032 -0.0136 -0.42 0.1944 -3.28E-4 -0.01 -0.3028 -0.7217 3069577 SPBio_002599 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)OC61CCC(C)CO6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B22 compound treatment 0.0769 -0.14 -4.33 0.0884 -0.106 -2.84 -5.0633 -0.979 871 SPBio_002600 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B23 mock treatment 0.174 -0.0428 -1.32 0.1757 -0.019 -0.51 -1.2939 -0.9135 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 B24 mock treatment 0.1786 -0.0382 -1.18 0.1572 -0.0375 -1.0 -1.5421 -0.9966 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C01 mock treatment 0.2389 0.0221 0.68 0.1985 0.00377 0.1 0.5552 0.8024 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C02 mock treatment 0.217 2.36E-4 0.01 0.2109 0.0162 0.43 0.3101 0.719 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C03 compound treatment 0.1909 -0.0259 -0.8 0.2027 0.00797 0.21 -0.4153 -0.5018 1218 SPBio_002601 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C04 compound treatment 0.2189 0.00214 0.07 0.203 0.00827 0.22 0.2027 0.8802 1624 SPBio_002602 CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C05 compound treatment 0.3327 0.116 3.59 0.2305 0.0358 0.95 3.2097 0.8651 1000293 SPBio_002603 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C06 compound treatment 0.2041 -0.0127 -0.39 0.2385 0.0438 1.17 0.5484 0.4454 3187615 SPBio_002604 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)OC2[C@@]53C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C07 compound treatment 0.2089 -0.00786 -0.24 0.1769 -0.0178 -0.48 -0.5081 -0.9516 3189571 SPBio_002605 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CCC(C)CN6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C08 compound treatment 0.2303 0.0135 0.42 0.207 0.0123 0.33 0.5274 0.9926 1244 SPBio_002606 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C09 compound treatment 0.2383 0.0215 0.67 0.2358 0.0411 1.1 1.2454 0.9716 964 SPBio_002607 CN(C)N=Nc1[nH]cnc1C(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C10 compound treatment 0.2249 0.00814 0.25 0.2061 0.0114 0.3 0.3923 0.9957 3187616 SPBio_002608 C/C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)/N(Cc2cnc(C)nc2N)C=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C11 compound treatment 0.233 0.0162 0.5 0.1897 -0.00503 -0.13 0.2602 0.5007 3471597 SPBio_002609 CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C12 compound treatment 0.2436 0.0268 0.83 0.1808 -0.0139 -0.37 0.3242 0.3566 3069534 SPBio_002610 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C13 compound treatment 0.2499 0.0331 1.02 0.1914 -0.00333 -0.09 0.6618 0.6435 1092107 SPBio_002611 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C14 compound treatment 0.2653 0.0485 1.5 0.1966 0.00187 0.05 1.0966 0.7302 3187617 SPBio_002612 CC1OC(C[C@@H](O)[C@@H]1OC2C[C@@H](O)[C@H](OC3C[C@@H](OC(=O)C)[C@H](OC4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)O3)C(C)O2)OC5CC[C@@]6(C)[C@H](CC[C@@]7(C)[C@@]8(O)CC[C@H](C9=CC(=O)OC9)[C@@]8(C)[C@H](O)C[C@]67C)C5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C15 compound treatment 1.0595 0.843 26.06 0.6162 0.421 11.24 26.3752 0.9293 1000115 SPBio_002613 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C16 compound treatment 0.2272 0.0104 0.32 0.2215 0.0268 0.71 0.733 0.9356 3103678 SPBio_002614 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C17 compound treatment 0.6118 0.395 12.22 0.366 0.171 4.57 11.8677 0.9099 450 SPBio_002615 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C18 compound treatment 2.0688 1.85 57.27 1.6852 1.49 39.74 68.6019 0.9841 827 SPBio_002616 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C19 compound treatment 0.2153 -0.00146 -0.05 0.2087 0.014 0.37 0.2314 0.6166 1084508 SPBio_002617 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C20 compound treatment 0.2458 0.029 0.9 0.1926 -0.00213 -0.06 0.5948 0.6611 3069535 SPBio_002618 C(Nc1ncnc2nc[nH]c12)c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C21 compound treatment 0.3202 0.103 3.2 0.2597 0.065 1.73 3.4869 0.9585 1219467 SPBio_002619 COc1cc2CCC(N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C22 compound treatment 0.2423 0.0255 0.79 0.2356 0.0409 1.09 1.329 0.9875 3187618 SPBio_002620 CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C(O[C@H]4C[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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C23 mock treatment 0.2058 -0.011 -0.34 0.1971 0.00237 0.06 -0.195 -0.5655 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 C24 mock treatment 0.2104 -0.00636 -0.2 0.1834 -0.0113 -0.3 -0.3528 -0.9785 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D01 mock treatment 0.236 0.0192 0.59 0.2289 0.0342 0.91 1.065 0.9786 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D02 mock treatment 0.2246 0.00784 0.24 0.181 -0.0137 -0.37 -0.0875 -0.1993 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D03 compound treatment 0.2647 0.0479 1.48 0.253 0.0583 1.55 2.147 0.9997 706 SPBio_002621 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D04 compound treatment 0.2131 -0.00366 -0.11 0.2204 0.0257 0.68 0.4039 0.5821 3472295 SPBio_002622 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D05 compound treatment 0.2601 0.0433 1.34 0.2333 0.0386 1.03 1.6749 0.9915 3187751 SPBio_002623 CN(N=O)C(=O)NC1[C@@H](O)OC(CO)[C@@H](O)[C@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D06 compound treatment 0.2425 0.0257 0.8 0.2238 0.0291 0.78 1.1109 0.9999 1446 SPBio_002624 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D07 compound treatment 0.264 0.0472 1.46 0.2047 0.00997 0.27 1.2209 0.8223 3173081 SPBio_002625 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D08 compound treatment 0.225 0.00824 0.25 0.2065 0.0118 0.31 0.4021 0.9946 3187884 SPBio_002626 CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]4C3OC(=O)CCC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D09 compound treatment 0.3679 0.151 4.67 0.235 0.0403 1.07 4.0642 0.8475 3187752 SPBio_002627 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D10 compound treatment 0.2624 0.0456 1.41 0.2343 0.0396 1.06 1.7441 0.9897 3176931 SPBio_002628 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D11 compound treatment 0.2667 0.0499 1.54 0.2364 0.0417 1.11 1.8777 0.987 359 SPBio_002629 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D12 compound treatment 0.2051 -0.0117 -0.36 0.229 0.0343 0.91 0.3911 0.3981 717 SPBio_002630 OC(=O)c1ccccc1OP(=O)(O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D13 compound treatment 0.4714 0.255 7.87 0.2443 0.0496 1.32 6.5029 0.8144 689 SPBio_002631 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D14 compound treatment 0.2207 0.00394 0.12 0.1917 -0.00303 -0.08 0.029 0.1984 1102 SPBio_002632 CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D15 compound treatment 0.2394 0.0226 0.7 0.2265 0.0318 0.85 1.0941 0.9955 3173859 SPBio_002633 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(CC5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D16 compound treatment 1.1539 0.937 28.98 0.5845 0.39 10.39 27.8417 0.9043 1254 SPBio_002634 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D17 compound treatment 0.1952 -0.0216 -0.67 0.2376 0.0429 1.14 0.3368 0.2545 873 SPBio_002635 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D18 compound treatment 0.1916 -0.0252 -0.78 0.1956 8.72E-4 0.02 -0.5338 -0.6857 1055 SPBio_002636 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D19 compound treatment 0.238 0.0212 0.66 0.2391 0.0444 1.18 1.301 0.9614 1402956 SPBio_002637 CC(N)C(O)c1ccc(O)c(O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D20 compound treatment 0.2201 0.00334 0.1 0.2085 0.0138 0.37 0.3326 0.872 1000139 SPBio_002638 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D21 compound treatment 0.2092 -0.00756 -0.23 0.177 -0.0177 -0.47 -0.4997 -0.9474 1531 SPBio_002639 O=c1n([se]c2ccccc12)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D22 compound treatment 0.1957 -0.0211 -0.65 0.1873 -0.00743 -0.2 -0.6007 -0.8822 856 SPBio_002640 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D23 mock treatment 0.1978 -0.019 -0.59 0.1978 0.00307 0.08 -0.3568 -0.6025 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 D24 mock treatment 0.1992 -0.0176 -0.54 0.1901 -0.00463 -0.12 -0.4713 -0.8462 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E01 mock treatment 0.2755 0.0587 1.82 0.212 0.0173 0.46 1.6101 0.8592 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E02 mock treatment 0.27 0.0532 1.65 0.2239 0.0292 0.78 1.7142 0.9414 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E03 compound treatment 0.249 0.0322 1.0 0.2155 0.0208 0.55 1.0966 0.9615 3180327 SPBio_002641 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E04 compound treatment 0.2511 0.0343 1.06 0.2472 0.0525 1.4 1.7402 0.9907 3069536 SPBio_002642 OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E05 compound treatment 0.2288 0.012 0.37 0.2186 0.0239 0.64 0.7133 0.9673 1054667 SPBio_002643 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E06 compound treatment 0.2894 0.0726 2.25 0.2547 0.06 1.6 2.7191 0.9861 1001945 SPBio_002644 CN1C[C@@]2(C=C)C3CC4OCC3C1[C@@H]2[C@@]45C(=O)Nc6ccccc65 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E07 compound treatment 0.2464 0.0296 0.92 0.2204 0.0257 0.68 1.1321 0.9897 959 SPBio_002645 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E08 compound treatment 0.2543 0.0375 1.16 0.2219 0.0272 0.72 1.3331 0.9743 3187619 SPBio_002646 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC61CCC(C)CN6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E09 compound treatment 1.3203 1.1 34.13 0.9035 0.709 18.9 37.4952 0.9612 3000363 SPBio_002647 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E10 compound treatment 0.2706 0.0538 1.66 0.225 0.0303 0.81 1.748 0.9448 3069538 SPBio_002648 CCN1C[C@]2(COC)CC[C@H](OC)[C@]3(C4C[C@H]5[C@H](OC)C4C6(C[C@@H]5OC)OCO[C@@]76[C@@H](O)C32)[C@@H]17 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E11 compound treatment 0.2544 0.0376 1.16 0.239 0.0443 1.18 1.6577 1.0 3061052 SPBio_002649 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E12 compound treatment 0.2634 0.0466 1.44 0.2459 0.0512 1.36 1.9847 0.9996 1054504 SPBio_002650 COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E13 compound treatment 0.2852 0.0684 2.12 0.2222 0.0275 0.73 2.0145 0.8995 909 SPBio_002651 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E14 compound treatment 0.2692 0.0524 1.62 0.2227 0.028 0.75 1.674 0.9379 3187620 SPBio_002652 C[C@H]1CCC[C@@H](C)N1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E15 compound treatment 0.2518 0.035 1.08 0.2279 0.0332 0.88 1.3916 0.9949 3189572 SPBio_002653 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E16 compound treatment 0.2718 0.055 1.7 0.2108 0.0161 0.43 1.5065 0.8584 1540789 SPBio_002654 COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E17 compound treatment 0.2317 0.0149 0.46 0.2315 0.0368 0.98 1.02 0.941 1202 SPBio_002655 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E18 compound treatment 0.2575 0.0407 1.26 0.2344 0.0397 1.06 1.6388 0.9962 1054505 SPBio_002656 COc1ccc2c(OC)c3ccoc3nc2c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E19 compound treatment 0.2183 0.00154 0.05 0.2172 0.0225 0.6 0.4573 0.7608 1220 SPBio_002657 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E20 compound treatment 0.2255 0.00874 0.27 0.192 -0.00273 -0.07 0.1396 0.4989 852250 SPBio_002658 C1CCC(NC1)c2cccnc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E21 compound treatment 1.2869 1.07 33.09 0.7968 0.602 16.05 34.753 0.9448 3173993 SPBio_002659 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E22 compound treatment 0.2436 0.0268 0.83 0.2256 0.0309 0.82 1.1689 1.0 193 SPBio_002660 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E23 mock treatment 0.243 0.0262 0.81 0.2119 0.0172 0.46 0.8975 0.9633 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 E24 mock treatment 0.239 0.0222 0.69 0.1961 0.00137 0.04 0.5121 0.7437 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F01 mock treatment 0.2533 0.0365 1.13 0.1938 -9.28E-4 -0.02 0.7814 0.6915 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F02 mock treatment 0.2608 0.044 1.36 0.2027 0.00797 0.21 1.1133 0.8077 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F03 compound treatment 0.2436 0.0268 0.83 0.2274 0.0327 0.87 1.2029 0.9997 3069579 SPBio_002661 NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](C(O)[C@H]3O)n4cnc5c(N)ncnc45)C(O)[C@H]2O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F04 compound treatment 0.275 0.0582 1.8 0.2152 0.0205 0.55 1.6595 0.8818 691 SPBio_002662 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F05 compound treatment 0.274 0.0572 1.77 0.2106 0.0159 0.42 1.5509 0.8522 799 SPBio_002663 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F06 compound treatment 0.1954 -0.0214 -0.66 0.206 0.0113 0.3 -0.2546 -0.3508 1303 SPBio_002664 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F07 compound treatment 0.2325 0.0157 0.49 0.2351 0.0404 1.08 1.1053 0.9356 3187753 SPBio_002665 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F08 compound treatment 0.2735 0.0567 1.75 0.2134 0.0187 0.5 1.5927 0.8733 1529 SPBio_002666 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F09 compound treatment 0.2452 0.0284 0.88 0.2108 0.0161 0.43 0.9249 0.9454 3187754 SPBio_002667 CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F10 compound treatment 0.292 0.0752 2.33 0.1936 -0.00113 -0.03 1.6239 0.6979 1114 SPBio_002668 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F11 compound treatment 0.2621 0.0453 1.4 0.248 0.0533 1.42 1.9958 1.0 3187755 SPBio_002669 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CCC(C(C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F12 compound treatment 0.2446 0.0278 0.86 0.221 0.0263 0.7 1.1041 0.9948 1000 SPBio_002670 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F13 compound treatment 0.2543 0.0375 1.16 0.2132 0.0185 0.49 1.1691 0.9271 3069580 SPBio_002671 C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F14 compound treatment 0.257 0.0402 1.24 0.2447 0.05 1.33 1.8221 0.9994 1052436 SPBio_002672 CCN(CC)CCc1nc(no1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F15 compound treatment 0.4604 0.244 7.53 0.2839 0.0892 2.38 7.009 0.8871 3069581 SPBio_002673 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F16 compound treatment 0.2502 0.0334 1.03 0.2297 0.035 0.93 1.3906 0.9987 1397 SPBio_002674 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F17 compound treatment 0.2404 0.0236 0.73 0.2292 0.0345 0.92 1.1668 0.9936 3187756 SPBio_002675 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@@H](OC)C(C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F18 compound treatment 0.1905 -0.0263 -0.81 0.1726 -0.0221 -0.59 -0.9915 -0.9877 3187885 SPBio_002676 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F19 compound treatment 0.4964 0.28 8.65 0.313 0.118 3.15 8.3449 0.9066 4338 SPBio_002677 CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F20 compound treatment 0.2324 0.0156 0.48 0.1859 -0.00883 -0.24 0.1755 0.3263 1519 SPBio_002678 CC1(C)OC(=O)NC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F21 compound treatment 0.23 0.0132 0.41 0.1922 -0.00253 -0.07 0.2418 0.5828 3069582 SPBio_002679 C[C@@]1(O)CCOC(=O)C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F22 compound treatment 0.2236 0.00684 0.21 0.2124 0.0177 0.47 0.4827 0.9346 852 SPBio_002680 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F23 mock treatment 0.2614 0.0446 1.38 0.188 -0.00673 -0.18 0.8492 0.6101 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 F24 mock treatment 0.2715 0.0547 1.69 0.2108 0.0161 0.43 1.5 0.859 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G01 mock treatment 0.2243 0.00754 0.23 0.199 0.00427 0.11 0.2453 0.9458 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G02 mock treatment 0.2296 0.0128 0.4 0.1916 -0.00313 -0.08 0.2217 0.5466 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G03 compound treatment 0.2231 0.00634 0.2 0.1965 0.00177 0.05 0.172 0.8532 1000946 SPBio_002681 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G04 compound treatment 0.1775 -0.0393 -1.21 0.1986 0.00387 0.1 -0.7856 -0.6447 3129 SPBio_002682 CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G05 compound treatment 0.7328 0.516 15.96 0.4549 0.26 6.94 16.1898 0.9304 3054974 SPBio_002683 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G06 compound treatment 0.2368 0.02 0.62 0.234 0.0393 1.05 1.1786 0.9686 1025381 SPBio_002684 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G07 compound treatment 0.9822 0.765 23.67 0.6603 0.466 12.41 25.5164 0.9546 3189573 SPBio_002685 COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)C3C[C@@H]21 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G08 compound treatment 0.2601 0.0433 1.34 0.2122 0.0175 0.47 1.2771 0.9001 3187622 SPBio_002686 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C2[C@H](OC(=O)C)C5(OCO[C@]65C[C@H](OC)C7C[C@]4(O)C6[C@H]7OC)[C@@H]13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G09 compound treatment 0.2185 0.00174 0.05 0.2044 0.00967 0.26 0.2203 0.8364 915 SPBio_002687 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G10 compound treatment 0.217 2.36E-4 0.01 0.1787 -0.016 -0.43 -0.2971 -0.6949 1182082 SPBio_002688 Cn1c(cc(=O)c2ccccc12)c3ccc4OCOc4c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G11 compound treatment 0.2803 0.0635 1.96 0.237 0.0423 1.13 2.1864 0.9652 1056553 SPBio_002689 CN1CCC23C4Nc5ccccc5C3(CCN4C)C1Nc6ccccc62 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G12 compound treatment 0.2761 0.0593 1.83 0.2443 0.0496 1.32 2.2322 0.987 3069539 SPBio_002690 CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5OCOc5cc4C3[C@@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G13 compound treatment 0.2619 0.0451 1.4 0.2128 0.0181 0.48 1.3277 0.8992 3069519 SPBio_002691 COc1ccc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G14 compound treatment 0.2409 0.0241 0.75 0.2164 0.0217 0.58 0.9364 0.992 3187623 SPBio_002692 CC=C(C)C(=O)OC1[C@H](OC(=O)C)C2(CO)[C@H](O)C[C@]3(C)C(=CCC4C5(C)CCC(OC6OC([C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@H](O)C6O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C(=O)O)[C@](C)(CO)C5CCC43C)C2CC1(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G15 compound treatment 0.265 0.0482 1.49 0.2313 0.0366 0.98 1.7444 0.9788 2060325 SPBio_002693 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G16 compound treatment 1.3476 1.13 34.97 0.6888 0.494 13.17 34.044 0.911 829 SPBio_002694 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G17 compound treatment 0.2379 0.0211 0.65 0.2243 0.0296 0.79 1.0198 0.9957 1076 SPBio_002695 Cc1cccc(C)c1NC2=NCCCS2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G18 compound treatment 0.2461 0.0293 0.91 0.2515 0.0568 1.51 1.7119 0.97 1115322 SPBio_002696 COc1ccn(C)c(=O)c1C#N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G19 compound treatment 0.245 0.0282 0.87 0.2089 0.0142 0.38 0.8847 0.9298 3179848 SPBio_002697 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G20 compound treatment 0.233 0.0162 0.5 0.2149 0.0202 0.54 0.7354 0.9994 3069540 SPBio_002698 CCN1C[C@]2(COC)CC[C@H](O)[C@]3(C4C[C@H]5C(OC)C4[C@](O)(C[C@H]5OC)C6(O)C(OC)C32)[C@H]16 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G21 compound treatment 0.2426 0.0258 0.8 0.2101 0.0154 0.41 0.8548 0.9519 1737132 SPBio_002699 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G22 compound treatment 0.2498 0.033 1.02 0.2131 0.0184 0.49 1.0688 0.9433 3187624 SPBio_002700 C/C=C\1/C[N@@+]2(C)CCC34[C@@H]2C[C@@H]1C(=C4Nc5ccccc53)C=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G23 mock treatment 0.205 -0.0118 -0.36 0.1933 -0.00143 -0.04 -0.2842 -0.7769 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 G24 mock treatment 0.2228 0.00604 0.19 0.2011 0.00637 0.17 0.2521 0.9989 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H01 mock treatment 0.222 0.00524 0.16 0.2396 0.0449 1.2 0.9606 0.7955 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H02 mock treatment 0.2303 0.0135 0.42 0.2063 0.0116 0.31 0.5142 0.9887 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H03 compound treatment 0.209 -0.00776 -0.24 0.1846 -0.0101 -0.27 -0.3607 -0.9983 3480633 SPBio_002701 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H04 compound treatment 0.2309 0.0141 0.44 0.1874 -0.00733 -0.2 0.1709 0.357 1452 SPBio_002702 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H05 compound treatment 0.4055 0.189 5.84 0.3797 0.185 4.93 7.6148 0.9965 1404 SPBio_002703 Nc1ccc(N=Nc2ccccc2)c(N)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H06 compound treatment 0.2819 0.0651 2.01 0.2159 0.0212 0.56 1.8235 0.8717 1189 SPBio_002704 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H07 compound treatment 0.23 0.0132 0.41 0.2127 0.018 0.48 0.6283 0.9969 1451 SPBio_002705 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 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H08 compound treatment 0.2334 0.0166 0.51 0.2028 0.00807 0.22 0.516 0.9252 1000080 SPBio_002706 ClCCNP1(=O)OCCCN1CCCl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H09 compound treatment 0.2204 0.00364 0.11 0.2174 0.0227 0.6 0.507 0.8245 1438 SPBio_002707 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H10 compound treatment 1.6039 1.39 42.9 0.8317 0.637 16.99 42.3429 0.9178 3187886 SPBio_002708 CO[C@@H]1[C@H](OC(=O)N)C(O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H11 compound treatment 0.2359 0.0191 0.59 0.2107 0.016 0.43 0.7196 0.987 963 SPBio_002709 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H12 compound treatment 0.7124 0.496 15.33 0.3368 0.142 3.79 13.5169 0.8561 1232 SPBio_002710 OC1=C(O)C(=O)C(=C(O)C1=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H13 compound treatment 1.9633 1.75 54.01 1.0678 0.873 23.28 54.6537 0.9292 1138 SPBio_002711 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H14 compound treatment 0.2371 0.0203 0.63 0.1974 0.00267 0.07 0.4951 0.7822 1029 SPBio_002712 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H15 compound treatment 0.2169 1.36E-4 0.0 0.1881 -0.00663 -0.18 -0.122 -0.6901 3057880 SPBio_002713 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H16 compound treatment 0.359 0.142 4.4 0.2049 0.0102 0.27 3.3021 0.7493 1276 SPBio_002714 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H17 compound treatment 0.2305 0.0137 0.42 0.2255 0.0308 0.82 0.8806 0.953 3187757 SPBio_002715 NCC1OC(OC2C(N)CC(N)C(O)C2O[C@@H]3O[C@H](CO)[C@H](O)C3O)C(N)C(O)C1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H18 compound treatment 0.2248 0.00804 0.25 0.1878 -0.00693 -0.18 0.0451 0.1456 3187887 SPBio_002716 CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H19 compound treatment 0.1948 -0.022 -0.68 0.1737 -0.021 -0.56 -0.8768 -0.9955 1094620 SPBio_002717 CC(C[N+](C)(C)C)OC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H20 compound treatment 0.189 -0.0278 -0.86 0.2003 0.00557 0.15 -0.5021 -0.5762 1670 SPBio_002718 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H21 compound treatment 0.1876 -0.0292 -0.9 0.187 -0.00773 -0.21 -0.7834 -0.8468 1246 SPBio_002719 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H22 compound treatment 0.1933 -0.0235 -0.73 0.1891 -0.00563 -0.15 -0.6192 -0.8357 727 SPBio_002720 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H23 mock treatment 0.2016 -0.0152 -0.47 0.2168 0.0221 0.59 0.0846 0.1124 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 H24 mock treatment 0.2201 0.00334 0.1 0.1684 -0.0263 -0.7 -0.4235 -0.5968 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I01 mock treatment 0.1981 -0.0187 -0.58 0.2008 0.00607 0.16 -0.2936 -0.4898 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I02 mock treatment 0.2398 0.023 0.71 0.2002 0.00547 0.15 0.6069 0.8346 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I03 compound treatment 0.2401 0.0233 0.72 0.2204 0.0257 0.68 0.9943 0.9997 3069520 SPBio_002721 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I04 compound treatment 0.1822 -0.0346 -1.07 0.1987 0.00397 0.11 -0.6809 -0.6339 3069541 SPBio_002722 C[C@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I05 compound treatment 0.2063 -0.0105 -0.32 0.209 0.0143 0.38 0.0403 0.0806 3069521 SPBio_002723 CCC1[C@@H](O)N2C3C[C@@]45[C@H](O)C3C1CC2[C@@H]5N(C)c6ccccc64 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I06 compound treatment 0.2341 0.0173 0.54 0.2022 0.00747 0.2 0.52 0.9091 3187625 SPBio_002724 CC[N+]1(C)C2CCC1CC(C2)OC(=O)[C@H]3CCC(C(=O)OC4CC5CCC(C4)[N+]5(C)CC)(c6ccccc6)c7ccccc37 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I07 compound treatment 0.2666 0.0498 1.54 0.2283 0.0336 0.9 1.7228 0.9666 1539 SPBio_002725 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I08 compound treatment 0.2253 0.00854 0.26 0.2164 0.0217 0.58 0.5953 0.937 3173628 SPBio_002726 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I09 compound treatment 0.2268 0.01 0.31 0.2111 0.0164 0.44 0.5282 0.986 3069522 SPBio_002727 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I10 compound treatment 0.2416 0.0248 0.77 0.2334 0.0387 1.03 1.2723 0.9895 3069542 SPBio_002728 COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I11 compound treatment 0.2275 0.0107 0.33 0.1948 7.19E-5 0.0 0.2361 0.7112 3100 SPBio_002729 COc1c2OCOc2cc3CCN(C)Cc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I12 compound treatment 0.4484 0.232 7.16 0.2851 0.0904 2.41 6.7692 0.8957 3487155 SPBio_002730 C1CNC2C(C1)C3CCC2C4N3CCc5c4[nH]c6ccccc56 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I13 compound treatment 0.2723 0.0555 1.72 0.2333 0.0386 1.03 1.9417 0.9699 3189574 SPBio_002731 O[C@H]([C@@H]1CC2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I14 compound treatment 0.2293 0.0125 0.39 0.228 0.0333 0.89 0.9015 0.9311 3069543 SPBio_002732 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H](C32)[C@@H]1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I15 compound treatment 0.2047 -0.0121 -0.37 0.2081 0.0134 0.36 -0.0117 -0.0226 1039 SPBio_002733 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I16 compound treatment 0.2238 0.00704 0.22 0.1953 5.72E-4 0.02 0.1646 0.7548 3187744 SPBio_002734 CCN1C[C@]2(C)CC[C@H](O)C3(C4C[C@H]5C(O)C4[C@](O)(C[C@@H]5OC)C6CC32)[C@H]61 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I17 compound treatment 0.2617 0.0449 1.39 0.201 0.00627 0.17 1.1009 0.7865 3069523 SPBio_002735 O[C@@H]([C@H]1CC2CCN1C[C@H]2C=C)c3ccnc4ccccc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I18 compound treatment 0.2707 0.0539 1.67 0.2524 0.0577 1.54 2.2668 0.9992 3187745 SPBio_002736 C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]2CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I19 compound treatment 0.1981 -0.0187 -0.58 0.2025 0.00777 0.21 -0.2616 -0.4266 3189575 SPBio_002737 N[C@H](CCONC(=N)N)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I20 compound treatment 0.2465 0.0297 0.92 0.1987 0.00397 0.11 0.7251 0.7834 3069544 SPBio_002738 CO[C@@H]1C=C2CCN(C)[C@@H]2C3[C@H]1OC(=O)c4cc5OCOc5cc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I21 compound treatment 0.3892 0.172 5.33 0.3804 0.186 4.95 7.2716 0.9993 1530 SPBio_002739 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I22 compound treatment 0.229 0.0122 0.38 0.2299 0.0352 0.94 0.9307 0.9203 3187746 SPBio_002740 CCN1C[C@]2(C)CC[C@H](O)C3(C2CC4[C@H]13)C5C[C@H](O)C6C[C@]45[C@H](O)C6=C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I23 mock treatment 0.2174 6.36E-4 0.02 0.1852 -0.00953 -0.25 -0.1657 -0.6504 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 I24 mock treatment 0.2387 0.0219 0.68 0.1947 -2.81E-5 0.0 0.4791 0.7063 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J01 mock treatment 0.2604 0.0436 1.35 0.2447 0.05 1.33 1.8964 1.0 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J02 mock treatment 0.2177 9.36E-4 0.03 0.2292 0.0345 0.92 0.6704 0.729 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J03 compound treatment 0.2185 0.00174 0.05 0.1995 0.00477 0.13 0.1279 0.9264 1429 SPBio_002741 CCCCOC(=O)c1ccc(N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J04 compound treatment 0.2293 0.0125 0.39 0.201 0.00627 0.17 0.3924 0.9294 3187888 SPBio_002742 O=C1OC2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J05 compound treatment 0.2569 0.0401 1.24 0.2117 0.017 0.45 1.1977 0.9065 867 SPBio_002743 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J06 compound treatment 0.1909 -0.0259 -0.8 0.1844 -0.0103 -0.28 -0.7603 -0.8988 3044756 SPBio_002744 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J07 compound treatment 0.2451 0.0283 0.88 0.2338 0.0391 1.04 1.3563 0.9963 1001 SPBio_002745 CN(C)CCOC(=O)COc1ccc(Cl)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J08 compound treatment 0.2425 0.0257 0.8 0.2094 0.0147 0.39 0.8394 0.9465 3187889 SPBio_002746 CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J09 compound treatment 0.3066 0.0898 2.78 0.2483 0.0536 1.43 2.9746 0.9522 3069584 SPBio_002747 [O-][N+](=O)c1ccc(/C=N/N2CC(CN3CCOCC3)OC2=O)o1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J10 compound treatment 0.2433 0.0265 0.82 0.1824 -0.0123 -0.33 0.3478 0.3935 1057 SPBio_002748 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J11 compound treatment 0.2848 0.068 2.1 0.2642 0.0695 1.85 2.7977 0.998 837 SPBio_002749 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J12 compound treatment 0.2304 0.0136 0.42 0.2293 0.0346 0.92 0.95 0.9372 3069693 SPBio_002750 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@@H]12)C(O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J13 compound treatment 0.2442 0.0274 0.85 0.1844 -0.0103 -0.28 0.4052 0.4543 2575 SPBio_002751 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J14 compound treatment 0.3462 0.129 4.0 0.1752 -0.0195 -0.52 2.4622 0.61 2710 SPBio_002752 COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J15 compound treatment 0.2398 0.023 0.71 0.2131 0.0184 0.49 0.8501 0.9833 3187758 SPBio_002753 NC(=N)NCC1COC2(CCCCC2)O1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J16 compound treatment 0.2188 0.00204 0.06 0.2195 0.0248 0.66 0.5116 0.771 3452 SPBio_002754 CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J17 compound treatment 0.2386 0.0218 0.68 0.195 2.72E-4 0.01 0.4826 0.7147 3060003 SPBio_002755 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)C3O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J18 compound treatment 0.2174 6.36E-4 0.02 0.199 0.00427 0.11 0.0945 0.8171 3487254 SPBio_002756 CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J19 compound treatment 0.2338 0.017 0.53 0.2246 0.0299 0.8 0.9358 0.9799 1094 SPBio_002757 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J20 compound treatment 0.2824 0.0656 2.03 0.2344 0.0397 1.06 2.1833 0.9539 3069696 SPBio_002758 CN(C)[C@H]1C2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J21 compound treatment 0.2279 0.0111 0.34 0.1895 -0.00523 -0.14 0.1449 0.3901 888 SPBio_002759 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J22 compound treatment 0.2636 0.0468 1.45 0.1958 0.00107 0.03 1.0444 0.7209 1405 SPBio_002760 C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]2CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J23 mock treatment 0.2196 0.00284 0.09 0.1833 -0.0114 -0.3 -0.1535 -0.484 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 J24 mock treatment 0.2195 0.00274 0.08 0.1714 -0.0233 -0.62 -0.38 -0.6054 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K01 mock treatment 0.2158 -9.64E-4 -0.03 0.1864 -0.00833 -0.22 -0.1781 -0.7949 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K02 mock treatment 0.2145 -0.00226 -0.07 0.2237 0.029 0.77 0.4968 0.6404 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K03 compound treatment 0.366 0.149 4.62 0.3491 0.154 4.12 6.1741 0.9984 1578 SPBio_002761 CC1=NCCc2c1[nH]c3cc(O)ccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K04 compound treatment 0.2231 0.00634 0.2 0.2229 0.0282 0.75 0.6697 0.8627 3187747 SPBio_002762 COc1cc(ccc1O)C(=O)OC2CC3CCC(C2)N3C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K05 compound treatment 0.2035 -0.0133 -0.41 0.2251 0.0304 0.81 0.2826 0.3113 1043296 SPBio_002763 Cc1nccc2c3ccc(O)cc3[nH]c12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K06 compound treatment 0.2355 0.0187 0.58 0.2124 0.0177 0.47 0.7429 0.9947 3187748 SPBio_002764 CC(=O)O[C@H]1C2[C@]3([C@H]4[C@@H]5[C@@H](O)[C@@H]1C(=C)CC52CC6C37)[C@H](OC(=O)C)[C@H](C[C@@]7(C)CN46)OC(=O)c8ccccc8 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K07 compound treatment 0.2099 -0.00686 -0.21 0.2172 0.0225 0.6 0.2736 0.4304 297849 SPBio_002765 COc1ccc2c(c1)[nH]c3c(C)nccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K08 compound treatment 0.2448 0.028 0.87 0.199 0.00427 0.11 0.6936 0.7932 1047 SPBio_002766 CN(C)CCCN1c2ccccc2Sc3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K09 compound treatment 0.2339 0.0171 0.53 0.1969 0.00217 0.06 0.4157 0.7797 2057 SPBio_002767 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K10 compound treatment 0.2358 0.019 0.59 0.1998 0.00507 0.14 0.5119 0.8475 1177 SPBio_002768 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K11 compound treatment 0.2984 0.0816 2.52 0.233 0.0383 1.02 2.5068 0.9206 3069524 SPBio_002769 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K12 compound treatment 2.0138 1.8 55.57 1.635 1.44 38.41 66.4527 0.9837 1463 SPBio_002770 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K13 compound treatment 0.2145 -0.00226 -0.07 0.2252 0.0305 0.81 0.525 0.6438 3189576 SPBio_002771 CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc2ccccc2[N+](C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K14 compound treatment 0.28 0.0632 1.96 0.2278 0.0331 0.88 2.0064 0.9353 1424515 SPBio_002772 CCN1C(=O)NC(C1=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K15 compound treatment 0.2253 0.00854 0.26 0.2153 0.0206 0.55 0.5745 0.9438 1494 SPBio_002773 C1CN(CCN1)c2ccc3ccccc3n2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K16 compound treatment 0.2336 0.0168 0.52 0.2332 0.0385 1.03 1.0936 0.9506 3069570 SPBio_002774 C[C@@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K17 compound treatment 0.2388 0.022 0.68 0.2312 0.0365 0.97 1.1696 0.9849 3069525 SPBio_002775 C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K18 compound treatment 0.2323 0.0155 0.48 0.1875 -0.00723 -0.19 0.2034 0.393 1444 SPBio_002776 C1CN=C(N1)C2CCCc3ccccc23 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K19 compound treatment 0.2409 0.0241 0.75 0.2218 0.0271 0.72 1.0382 0.9999 3043 SPBio_002777 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K20 compound treatment 0.7857 0.569 17.59 0.3113 0.117 3.11 14.639 0.8193 1070 SPBio_002778 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K21 compound treatment 0.2197 0.00294 0.09 0.2071 0.0124 0.33 0.2975 0.8694 1035065 SPBio_002779 Cc1nccc2c3ccccc3[nH]c12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K22 compound treatment 0.2586 0.0418 1.29 0.231 0.0363 0.97 1.5987 0.9897 1000312 SPBio_002780 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K23 mock treatment 0.1979 -0.0189 -0.58 0.1807 -0.014 -0.37 -0.677 -0.9769 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 K24 mock treatment 0.225 0.00824 0.25 0.1685 -0.0262 -0.7 -0.3144 -0.4225 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L01 mock treatment 0.2223 0.00554 0.17 0.208 0.0133 0.35 0.3713 0.9445 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L02 mock treatment 0.2499 0.0331 1.02 0.2003 0.00557 0.15 0.8297 0.8013 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L03 compound treatment 0.2889 0.0721 2.23 0.237 0.0423 1.13 2.3745 0.95 3187759 SPBio_002781 CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L04 compound treatment 0.2745 0.0577 1.79 0.2352 0.0405 1.08 2.0256 0.9709 712 SPBio_002782 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L05 compound treatment 0.2094 -0.00736 -0.23 0.246 0.0513 1.37 0.8057 0.5813 1499 SPBio_002783 Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L06 compound treatment 0.2472 0.0304 0.94 0.2154 0.0207 0.55 1.0553 0.9675 3187892 SPBio_002784 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L07 compound treatment 0.2366 0.0198 0.61 0.187 -0.00773 -0.21 0.288 0.4451 3069624 SPBio_002785 CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L08 compound treatment 0.5654 0.349 10.78 0.3731 0.178 4.76 10.9869 0.9324 1000323 SPBio_002786 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L09 compound treatment 0.3139 0.0971 3.0 0.2503 0.0556 1.48 3.1719 0.947 3187760 SPBio_002787 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L10 compound treatment 0.2487 0.0319 0.99 0.2454 0.0507 1.35 1.6538 0.9881 3187893 SPBio_002788 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L11 compound treatment 0.2561 0.0393 1.22 0.2012 0.00647 0.17 0.9822 0.7994 934 SPBio_002789 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L12 compound treatment 0.2344 0.0176 0.55 0.2311 0.0364 0.97 1.0714 0.9629 1000270 SPBio_002790 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L13 compound treatment 0.2447 0.0279 0.86 0.2105 0.0158 0.42 0.9083 0.9453 896 SPBio_002791 COc1ccccc1OCC(O)CO 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L14 compound treatment 0.2308 0.014 0.43 0.1829 -0.0118 -0.32 0.0839 0.1564 865 SPBio_002792 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L15 compound treatment 0.1817 -0.0351 -1.08 0.1805 -0.0142 -0.38 -1.035 -0.901 1324 SPBio_002793 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L16 compound treatment 0.2113 -0.00546 -0.17 0.1724 -0.0223 -0.6 -0.5405 -0.8733 3069698 SPBio_002794 CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L17 compound treatment 0.226 0.00924 0.29 0.2196 0.0249 0.66 0.6709 0.9291 1338 SPBio_002795 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L18 compound treatment 0.1637 -0.0531 -1.64 0.1801 -0.0146 -0.39 -1.4362 -0.8515 1215118 SPBio_002796 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L19 compound treatment 0.2268 0.01 0.31 0.1998 0.00507 0.14 0.3151 0.9307 1533 SPBio_002797 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L20 compound treatment 1.6247 1.41 43.54 1.2838 1.09 29.04 51.3222 0.9806 1736 SPBio_002798 CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L21 compound treatment 0.2506 0.0338 1.05 0.1962 0.00147 0.04 0.7677 0.7331 956 SPBio_002799 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L22 compound treatment 0.2038 -0.013 -0.4 0.2132 0.0185 0.49 0.0648 0.102 3069699 SPBio_002800 C[C@@H]1NC(=O)NC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L23 mock treatment 0.2047 -0.0121 -0.37 0.2039 0.00917 0.24 -0.0909 -0.2037 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 L24 mock treatment 0.1984 -0.0184 -0.57 0.1935 -0.00123 -0.03 -0.4247 -0.7466 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M01 mock treatment 0.1975 -0.0193 -0.6 0.2147 0.02 0.53 -0.0447 -0.0559 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M02 mock treatment 0.2253 0.00854 0.26 0.1989 0.00417 0.11 0.2653 0.9262 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M03 compound treatment 0.3371 0.12 3.72 0.3285 0.134 3.57 5.1537 0.9998 1048750 SPBio_002801 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M04 compound treatment 0.2218 0.00504 0.16 0.2138 0.0191 0.51 0.4697 0.8832 1005 SPBio_002802 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M05 compound treatment 0.2233 0.00654 0.2 0.2155 0.0208 0.55 0.5346 0.9067 3069526 SPBio_002803 C[N+]1(C)CCC[C@H]1C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M06 compound treatment 0.2335 0.0167 0.52 0.2147 0.02 0.53 0.7425 0.9999 1603 SPBio_002804 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M07 compound treatment 0.2643 0.0475 1.47 0.2291 0.0344 0.92 1.6876 0.9741 2709 SPBio_002805 Cc1ncc(CO)c(CO)c1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M08 compound treatment 0.2412 0.0244 0.76 0.2219 0.0272 0.72 1.0467 0.9998 907320 SPBio_002806 CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(c3ccccc3)c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M09 compound treatment 0.2397 0.0229 0.71 0.2186 0.0239 0.64 0.9517 0.9985 3189578 SPBio_002807 O=c1cccc2[C@@H]3CNCC(C3)Cn21 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M10 compound treatment 0.2393 0.0225 0.7 0.2103 0.0156 0.42 0.7864 0.9694 955 SPBio_002808 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M11 compound treatment 0.2444 0.0276 0.85 0.229 0.0343 0.91 1.2505 0.9994 1039072 SPBio_002809 CN1C2CCCC1CC(=O)C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M12 compound treatment 0.1756 -0.0412 -1.27 0.1889 -0.00583 -0.16 -1.01 -0.7876 1286 SPBio_002810 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M13 compound treatment 2.2019 1.99 61.39 1.761 1.57 41.77 72.9416 0.9824 3189579 SPBio_002811 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M14 compound treatment 0.218 0.00124 0.04 0.1921 -0.00263 -0.07 -0.0225 -0.2822 863 SPBio_002812 CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M15 compound treatment 0.4555 0.239 7.38 0.2535 0.0588 1.57 6.3286 0.8385 3069527 SPBio_002813 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M16 compound treatment 0.2339 0.0171 0.53 0.2019 0.00717 0.19 0.5099 0.9051 1441 SPBio_002814 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M17 compound treatment 0.3754 0.159 4.91 0.2858 0.0911 2.43 5.1861 0.9474 3189580 SPBio_002815 C[C@@H]1NCCc2cc(O)c(O)cc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M18 compound treatment 0.1851 -0.0317 -0.98 0.1732 -0.0215 -0.57 -1.0983 -0.9676 1373 SPBio_002816 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M19 compound treatment 0.2242 0.00744 0.23 0.2192 0.0245 0.65 0.624 0.9019 1014994 SPBio_002817 CN(C)Cc1c[nH]c2ccccc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M20 compound treatment 0.2016 -0.0152 -0.47 0.1964 0.00167 0.04 -0.3001 -0.637 1012 SPBio_002818 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M21 compound treatment 0.2025 -0.0143 -0.44 0.1853 -0.00943 -0.25 -0.4897 -0.9645 3189581 SPBio_002819 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M22 compound treatment 1.2134 0.997 30.82 0.5935 0.399 10.63 29.3125 0.8991 2117332 SPBio_002820 C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M23 mock treatment 0.2137 -0.00306 -0.09 0.175 -0.0197 -0.53 -0.439 -0.8213 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 M24 mock treatment 0.2137 -0.00306 -0.09 0.2011 0.00637 0.17 0.0531 0.2732 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N01 mock treatment 0.2086 -0.00816 -0.25 0.2229 0.0282 0.75 0.3527 0.445 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N02 mock treatment 0.243 0.0262 0.81 0.1876 -0.00713 -0.19 0.4393 0.5272 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N03 compound treatment 0.3972 0.18 5.58 0.2517 0.057 1.52 5.0198 0.868 3069627 SPBio_002821 CCC(=O)OC1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N04 compound treatment 0.1908 -0.026 -0.8 0.1819 -0.0128 -0.34 -0.8096 -0.9277 1764 SPBio_002822 NCC1(CC(=O)O)CCCCC1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N05 compound treatment 0.2313 0.0145 0.45 0.2153 0.0206 0.55 0.7057 0.9951 1001531 SPBio_002823 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N06 compound treatment 2.043 1.83 56.48 1.7156 1.52 40.55 68.6109 0.9868 1694 SPBio_002824 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N07 compound treatment 0.2382 0.0214 0.66 0.2114 0.0167 0.44 0.7831 0.9811 877 SPBio_002825 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N08 compound treatment 0.2228 0.00604 0.19 0.2028 0.00807 0.22 0.2842 0.9975 2764 SPBio_002826 CC(O)(P(=O)(O)O)P(=O)(O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N09 compound treatment 0.2033 -0.0135 -0.42 0.2135 0.0188 0.5 0.0595 0.0914 917 SPBio_002827 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N10 compound treatment 0.2034 -0.0134 -0.41 0.2149 0.0202 0.54 0.0881 0.1299 3069700 SPBio_002828 C[C@H]1NC(=O)NC1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N11 compound treatment 0.2412 0.0244 0.76 0.2211 0.0264 0.7 1.0316 0.9994 1481 SPBio_002829 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N12 compound treatment 0.2129 -0.00386 -0.12 0.2169 0.0222 0.59 0.3336 0.553 1000094 SPBio_002830 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N13 compound treatment 0.3009 0.0841 2.6 0.2568 0.0621 1.66 3.0102 0.9762 3092 SPBio_002831 Cn1ccnc1S 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N14 compound treatment 0.2399 0.0231 0.72 0.2347 0.04 1.07 1.2596 0.9812 3187895 SPBio_002832 Nc1ncn(C2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N15 compound treatment 0.9846 0.768 23.75 0.4547 0.26 6.93 21.6922 0.8769 1043 SPBio_002833 O[Hg]c1c(O)c(Br)cc2c(c3ccccc3C(=O)O)c4cc(Br)c(=O)cc4oc12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N16 compound treatment 0.2175 7.36E-4 0.02 0.221 0.0263 0.7 0.5115 0.7297 3187896 SPBio_002834 NCC1OC(O[C@@H]2C(O)[C@H](OC3C(O)C(N)CC(N)C3OC4OC(CO)C(O)C(O)C4N)O[C@@H]2CO)C(N)C(O)C1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N17 compound treatment 0.2106 -0.00616 -0.19 0.1925 -0.00223 -0.06 -0.1768 -0.8855 3187761 SPBio_002835 CC(CNC1CCCCC1)OC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N18 compound treatment 0.2286 0.0118 0.37 0.1845 -0.0102 -0.27 0.066 0.1445 1267 SPBio_002836 CC(=O)Nc1ccc(O)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N19 compound treatment 0.2235 0.00674 0.21 0.212 0.0173 0.46 0.473 0.9357 793 SPBio_002837 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N20 compound treatment 0.1897 -0.0271 -0.84 0.1873 -0.00743 -0.2 -0.7319 -0.8509 1604 SPBio_002838 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N21 compound treatment 0.2466 0.0298 0.92 0.1775 -0.0172 -0.46 0.3276 0.3178 2080598 SPBio_002839 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N22 compound treatment 2.0883 1.87 57.88 1.8707 1.68 44.69 72.526 0.9918 2137 SPBio_002840 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N23 mock treatment 0.2025 -0.0143 -0.44 0.1644 -0.0303 -0.81 -0.8838 -0.9594 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 N24 mock treatment 0.2103 -0.00646 -0.2 0.1813 -0.0134 -0.36 -0.3945 -0.9621 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O01 mock treatment 0.2016 -0.0152 -0.47 0.1843 -0.0104 -0.28 -0.5282 -0.9689 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O02 mock treatment 0.2021 -0.0147 -0.45 0.1726 -0.0221 -0.59 -0.7379 -0.9915 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O03 compound treatment 2.4591 2.24 69.34 2.4523 2.26 60.2 91.6005 0.9975 3382 SPBio_002841 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O04 compound treatment 0.2048 -0.012 -0.37 0.1929 -0.00183 -0.05 -0.2961 -0.7934 1155 SPBio_002842 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O05 compound treatment 0.3247 0.108 3.34 0.2657 0.071 1.89 3.6984 0.9639 3487152 SPBio_002843 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O06 compound treatment 0.2015 -0.0153 -0.47 0.2302 0.0355 0.95 0.3351 0.3169 1513 SPBio_002844 CCOC(=O)c1ccc(N)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O07 compound treatment 0.4873 0.271 8.37 0.2764 0.0817 2.18 7.4558 0.8624 2041 SPBio_002845 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O08 compound treatment 0.1709 -0.0459 -1.42 0.1966 0.00187 0.05 -0.9676 -0.6818 1242 SPBio_002846 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O09 compound treatment 0.3076 0.0908 2.81 0.235 0.0403 1.07 2.7457 0.913 1015808 SPBio_002847 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(CC(O)C(O)C(O)CO)c2cc1C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O10 compound treatment 0.2261 0.00934 0.29 0.1914 -0.00333 -0.09 0.1414 0.4681 1064 SPBio_002848 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O11 compound treatment 0.2433 0.0265 0.82 0.2424 0.0477 1.27 1.4791 0.9776 3189582 SPBio_002849 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O12 compound treatment 0.2043 -0.0125 -0.39 0.2054 0.0107 0.28 -0.0713 -0.1489 1668673 SPBio_002850 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O13 compound treatment 0.2469 0.0301 0.93 0.2146 0.0199 0.53 1.0337 0.9642 824 SPBio_002851 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O14 compound treatment 0.2162 -5.64E-4 -0.02 0.1758 -0.0189 -0.5 -0.3692 -0.7311 1467 SPBio_002852 CCCCOc1ccc(OCCCN2CCOCC2)cc1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O15 compound treatment 0.2186 0.00184 0.06 0.1859 -0.00883 -0.24 -0.1263 -0.5216 3069528 SPBio_002853 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O16 compound treatment 0.2057 -0.0111 -0.34 0.1937 -0.00103 -0.03 -0.2613 -0.7613 3069574 SPBio_002854 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O17 compound treatment 0.1941 -0.0227 -0.7 0.161 -0.0337 -0.9 -1.1315 -0.9924 3187609 SPBio_002855 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O18 compound treatment 0.2295 0.0127 0.39 0.1773 -0.0174 -0.46 -0.0501 -0.0823 2081008 SPBio_002856 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O19 compound treatment 0.201 -0.0158 -0.49 0.1961 0.00137 0.04 -0.3188 -0.6522 3187610 SPBio_002857 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)C(C)(O)CC 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O20 compound treatment 0.279 0.0622 1.92 0.1799 -0.0148 -0.4 1.0813 0.5503 759 SPBio_002858 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O21 compound treatment 0.181 -0.0358 -1.11 0.1713 -0.0234 -0.62 -1.2238 -0.9634 3069529 SPBio_002859 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]6(C[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)[C@@H](O)C(CO)O6)O[C@H]8OC(C)[C@H](O)[C@H](O)C8O)N9C[C@@H](C)CC[C@H]19 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O22 compound treatment 0.2449 0.0281 0.87 0.287 0.0923 2.46 2.3551 0.9024 3187749 SPBio_002860 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O23 mock treatment 0.2008 -0.016 -0.49 0.1856 -0.00913 -0.24 -0.5212 -0.9469 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 O24 mock treatment 0.2113 -0.00546 -0.17 0.1775 -0.0172 -0.46 -0.4443 -0.9077 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P01 mock treatment 0.1873 -0.0295 -0.91 0.1801 -0.0146 -0.39 -0.9201 -0.9283 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P02 mock treatment 0.2172 4.36E-4 0.01 0.18 -0.0147 -0.39 -0.2682 -0.6824 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P03 compound treatment 0.2067 -0.0101 -0.31 0.195 2.72E-4 0.01 -0.2149 -0.6904 890 SPBio_002861 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P04 compound treatment 0.2017 -0.0151 -0.47 0.1632 -0.0315 -0.84 -0.9239 -0.9612 3069701 SPBio_002862 C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P05 compound treatment 0.2018 -0.015 -0.46 0.1921 -0.00263 -0.07 -0.3768 -0.805 244 SPBio_002863 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P06 compound treatment 0.192 -0.0248 -0.77 0.1965 0.00177 0.05 -0.5081 -0.6622 3487261 SPBio_002864 COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P07 compound treatment 0.2127 -0.00406 -0.13 0.18 -0.0147 -0.39 -0.3666 -0.889 1431 SPBio_002865 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P08 compound treatment 0.2263 0.00954 0.29 0.1813 -0.0134 -0.36 -0.0447 -0.0963 856 SPBio_002866 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P09 compound treatment 0.2173 5.36E-4 0.02 0.1917 -0.00303 -0.08 -0.0454 -0.5505 3187762 SPBio_002867 CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P10 compound treatment 0.2099 -0.00686 -0.21 0.19 -0.00473 -0.13 -0.2392 -0.9691 1222 SPBio_002868 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P11 compound treatment 0.2376 0.0208 0.64 0.2259 0.0312 0.83 1.0434 0.9921 3383 SPBio_002869 Cc1cc(no1)C(=O)NNCc2ccccc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P12 compound treatment 0.957 0.74 22.89 0.5443 0.35 9.32 22.7781 0.9216 687 SPBio_002870 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P13 compound treatment 0.1739 -0.0429 -1.33 0.1788 -0.0159 -0.42 -1.2376 -0.8891 2105063 SPBio_002871 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P14 compound treatment 0.2081 -0.00866 -0.27 0.1804 -0.0143 -0.38 -0.4596 -0.9849 989 SPBio_002872 NC(=N)NCCCCNC(=N)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P15 compound treatment 0.2055 -0.0113 -0.35 0.1938 -9.28E-4 -0.02 -0.2638 -0.7554 2752 SPBio_002873 COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P16 compound treatment 0.2063 -0.0105 -0.32 0.1845 -0.0102 -0.27 -0.4217 -0.9964 3060919 SPBio_002874 CN1C2CC(CC1C3OC32)OC(=O)[C@H](CO)c4ccccc4 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P17 compound treatment 1.557 1.34 41.45 0.9568 0.762 20.32 43.6762 0.9462 1370 SPBio_002875 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P18 compound treatment 0.2138 -0.00296 -0.09 0.1876 -0.00713 -0.19 -0.1992 -0.9441 3487262 SPBio_002876 OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P19 compound treatment 0.2036 -0.0132 -0.41 0.1633 -0.0314 -0.84 -0.8804 -0.945 1328 SPBio_002877 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P20 compound treatment 0.195 -0.0218 -0.67 0.1735 -0.0212 -0.57 -0.8762 -0.9963 446 SPBio_002878 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P21 compound treatment 0.2036 -0.0132 -0.41 0.1825 -0.0122 -0.33 -0.5184 -0.9939 794 SPBio_002879 Nc1cc(c[nH]c1=O)c2ccncc2 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P22 compound treatment 0.2014 -0.0154 -0.48 0.1783 -0.0164 -0.44 -0.6457 -0.9992 1327 SPBio_002880 C[N+](C)(C)CCOC(=O)N 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P23 mock treatment 0.1981 -0.0187 -0.58 0.1777 -0.017 -0.45 -0.7292 -0.9929 1082.0014 FreeHeme(1082.0014) HemeCrystalization 1082.0014.2166 P24 mock treatment 0.2082 -0.00856 -0.26 0.1682 -0.0265 -0.71 -0.6875 -0.9101