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 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A01 compound treatment 0.0995 0.00417 0.3 0.1051 0.00389 0.24 0.38 0.9952 3026305 ChemDiv3_005985 CC1C=C(C)CC2C1C(=O)N(C2=O)c3ccc[n+](C)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A02 compound treatment 0.1167 0.0214 1.51 0.1164 0.0152 0.95 1.737 0.9745 1470316 ChemDiv3_005986 CC1Cc2ccccc2N1C(=O)c3ccc(COc4ccc(C)c(C)c4)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A03 compound treatment 0.0972 0.00187 0.13 0.1046 0.00339 0.21 0.243 0.9747 3120082 ChemDiv3_005987 CC1CC(C)(C)OC(C[N+]2(C)CCCCC2)O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A04 compound treatment 1.41 1.31 92.93 1.3106 1.21 75.28 118.9381 0.9945 3026306 ChemDiv3_005988 CN(C)c1ccc2sc(S)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A05 compound treatment 0.6935 0.598 42.28 0.6952 0.594 36.97 56.0409 0.9978 3026307 ChemDiv3_005989 NNc1nc(cc(n1)C(F)(F)F)c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A06 compound treatment 0.4642 0.369 26.07 0.4865 0.385 23.98 35.3947 0.9991 3120083 ChemDiv3_005990 OC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A07 compound treatment 0.0993 0.00397 0.28 0.0943 -0.00691 -0.43 -0.1053 -0.2051 3120084 ChemDiv3_005991 Nn1c(CCCc2nc3ccccc3c(=O)n2N)nc4ccccc4c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A08 compound treatment 0.2129 0.118 8.31 0.1705 0.0693 4.31 8.9263 0.9533 3026308 ChemDiv3_005992 CC1CCC/C(=C\Nc2ccc(cc2C)C(=O)O)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A09 compound treatment 0.1989 0.104 7.32 0.2103 0.109 6.79 9.9783 0.9993 1620261 ChemDiv3_005993 COc1ccc(NC(=O)c2ccc(COc3ccc(cc3)C(C)C)o2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A10 compound treatment 0.0952 -1.26E-4 -0.01 0.115 0.0138 0.86 0.6008 0.6997 3026309 ChemDiv3_005994 O=C(Nc1nncs1)C2CC(=O)OC2c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A11 compound treatment 0.0986 0.00327 0.23 0.1069 0.00569 0.35 0.4142 0.9787 1567947 ChemDiv3_005995 Brc1cnn(Cc2ccc(o2)C(=O)NCc3ccccn3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A12 compound treatment 0.1074 0.0121 0.85 0.1194 0.0182 1.13 1.4042 0.9903 3026310 ChemDiv3_005996 Cc1cc(C)c2c(cc(O)nc2c1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A13 compound treatment 0.1084 0.0131 0.92 0.0949 -0.00631 -0.39 0.3759 0.3744 1123919 ChemDiv3_005997 COC(=O)c1ccc(COc2ccccc2OC)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A14 compound treatment 0.0934 -0.00193 -0.14 0.0905 -0.0107 -0.67 -0.5675 -0.8343 3120085 ChemDiv3_005998 CC1(C)CC(=C(C(=O)C1)C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A15 compound treatment 0.3761 0.281 19.85 0.0927 -0.00851 -0.53 13.659 0.688 1560602 ChemDiv3_005999 Cc1cccc2sc(NC(=O)c3ccc(COc4ccc5ccccc5c4)o3)nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A16 compound treatment 0.1033 0.00797 0.56 0.0977 -0.00351 -0.22 0.2442 0.4041 1019709 ChemDiv3_006000 C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A17 compound treatment 0.1217 0.0264 1.86 0.0974 -0.00381 -0.24 1.1507 0.6123 1517127 ChemDiv3_006001 OC(=O)c1ccc(Cn2cccn2)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A18 compound treatment 0.1025 0.00717 0.51 0.1024 0.00119 0.07 0.4111 0.8021 3026361 ChemDiv3_006002 O=C1N(NS(=O)(=O)c2ccccc2)C(Nc3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A19 compound treatment 0.0855 -0.00983 -0.69 0.0902 -0.011 -0.69 -0.9755 -1.0 3026362 ChemDiv3_006003 CC(C)c1ccc(OCc2ccc(cc2)C(=O)NCc3ccco3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A20 compound treatment 1.8282 1.73 122.49 1.8907 1.79 111.38 165.3722 0.9989 3026363 ChemDiv3_006004 CSCCC(N1C(=O)/C(=C/c2cccnc2)/SC1=S)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A21 compound treatment 0.0928 -0.00253 -0.18 0.0815 -0.0197 -1.23 -0.9936 -0.8016 1636669 ChemDiv3_006005 Cc1ccc(OCc2ccc(o2)C(=O)Nc3nccs3)cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A22 compound treatment 0.108 0.0127 0.9 0.1079 0.00669 0.42 0.9281 0.9393 3026364 ChemDiv3_006006 Cc1nc(N)[nH]c(=O)c1CC(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A23 mock treatment 0.0968 0.00147 0.1 0.1032 0.00199 0.12 0.1614 0.9962 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 A24 mock treatment 0.1029 0.00757 0.54 0.1136 0.0124 0.77 0.924 0.9841 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B01 compound treatment 1.3997 1.3 92.2 1.3928 1.29 80.39 122.0411 0.9977 3026365 ChemDiv3_006007 CC(C)(C)c1nc(c(NCc2ccccc2)o1)S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B02 compound treatment 0.0891 -0.00623 -0.44 0.0935 -0.00771 -0.48 -0.6504 -0.9991 1058723 ChemDiv3_006008 COc1ccc(NCc2ccccc2O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B03 compound treatment 0.0917 -0.00363 -0.26 0.0851 -0.0161 -1.0 -0.8901 -0.8602 3120086 ChemDiv3_006009 Cc1cc(C)c(N(CC(O)Cn2c3ccccc3c4ccccc24)S(=O)(=O)C)c(C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B04 compound treatment 0.098 0.00267 0.19 0.1026 0.00139 0.09 0.195 0.9376 3026366 ChemDiv3_006010 C=CCSc1n[nH]c(=O)[nH]c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B05 compound treatment 0.0826 -0.0127 -0.9 0.0875 -0.0137 -0.85 -1.2393 -0.9997 3026367 ChemDiv3_006011 NC(=O)C1CCCN(C1)C(=O)NC2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B06 compound treatment 0.078 -0.0173 -1.22 0.0807 -0.0205 -1.28 -1.7685 -0.9998 3120087 ChemDiv3_006012 Cc1cccc(c1)N/2C3CS(=O)(=O)CC3S\C2=N\C(=O)c4ccc(Br)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B07 compound treatment 0.0908 -0.00453 -0.32 0.0864 -0.0148 -0.92 -0.8779 -0.8999 3026368 ChemDiv3_006013 COc1ccc(/C=C/C(=O)NCCNC2=NS(=O)(=O)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B08 compound treatment 0.1034 0.00807 0.57 0.0922 -0.00901 -0.56 0.0072 0.0089 3120088 ChemDiv3_006014 COc1ccc(cc1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B09 compound treatment 0.1013 0.00597 0.42 0.0932 -0.00801 -0.5 -0.0538 -0.0823 3117797 ChemDiv3_006015 CCc1ccc(cc1)C2CC(c3ccccc3)n4ncnc4N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B10 compound treatment 0.0905 -0.00483 -0.34 0.0956 -0.00561 -0.35 -0.488 -0.9999 3026369 ChemDiv3_006016 Cn1nnnc1SCC(=O)NCc2cccc(c2)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B11 compound treatment 1.5254 1.43 101.08 1.576 1.47 91.8 136.387 0.9988 3117798 ChemDiv3_006017 COc1ccc(cc1OC)c2cn3c(n2)n(N)c4ccccc43 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B12 compound treatment 0.2481 0.153 10.8 0.1822 0.081 5.04 11.2006 0.9398 3026370 ChemDiv3_006018 COc1ccccc1CNc2ccc(O)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B13 compound treatment 0.3408 0.245 17.35 0.3112 0.21 13.07 21.5115 0.9902 3117799 ChemDiv3_006019 Clc1ccc2[nH]c(=O)c(CN3CCCCC3)c(c4ccccc4)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B14 compound treatment 0.0842 -0.0111 -0.79 0.0939 -0.00731 -0.45 -0.8777 -0.9661 3026371 ChemDiv3_006020 COc1cccc(CNC(C)c2ccccc2)c1OCc3ccccc3F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B15 compound treatment 0.0834 -0.0119 -0.84 0.0899 -0.0113 -0.7 -1.0937 -0.996 3117800 ChemDiv3_006021 CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B16 compound treatment 0.1053 0.00997 0.71 0.0994 -0.00181 -0.11 0.419 0.5869 3117801 ChemDiv3_006022 CCOc1ccc(cc1)c2nc(C#N)c(NCC(C)C)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B17 compound treatment 0.1374 0.0421 2.97 0.1316 0.0304 1.89 3.4406 0.9761 3026372 ChemDiv3_006023 CCOC(=O)c1sc(Nc2ccc(C)cc2C)nc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B18 compound treatment 1.2481 1.15 81.48 1.2879 1.19 73.86 109.847 0.9988 3117802 ChemDiv3_006024 COc1ccc(CC(=O)Nc2ccc(cc2)c3nnc(S)s3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B19 compound treatment 0.1079 0.0126 0.89 0.091 -0.0102 -0.64 0.1793 0.1641 3026373 ChemDiv3_006025 Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B20 compound treatment 0.241 0.146 10.3 0.2079 0.107 6.64 11.9769 0.9775 3117803 ChemDiv3_006026 Cc1ccc(cc1)C2=NNC(S2)c3cccc(C)n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B21 compound treatment 0.3204 0.225 15.91 0.3317 0.23 14.35 21.3942 0.9987 3117804 ChemDiv3_006027 Cc1ccc(cc1)C(=O)/C=c/2\[nH]c(=O)\c(=C\c3cccnc3)\s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B22 compound treatment 0.1133 0.018 1.27 0.1025 0.00129 0.08 0.9553 0.7504 3026374 ChemDiv3_006028 COC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)sc5CCCCc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B23 mock treatment 0.0963 9.74E-4 0.07 0.1003 -9.06E-4 -0.06 0.0088 0.0988 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 B24 mock treatment 0.0946 -7.26E-4 -0.05 0.0971 -0.00411 -0.26 -0.217 -0.8324 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C01 compound treatment 0.0932 -0.00213 -0.15 0.0961 -0.00511 -0.32 -0.331 -0.9415 3117805 ChemDiv3_006029 C[N+]1(CCCC1)C2CCC3CCC2C3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C02 compound treatment 0.1035 0.00817 0.58 0.1049 0.00369 0.23 0.5711 0.9184 1645761 ChemDiv3_006030 CN(C)S(=O)(=O)c1ccc(CCNC(=O)C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C03 compound treatment 0.0954 7.42E-5 0.01 0.0996 -0.00161 -0.1 -0.067 -0.6691 3117806 ChemDiv3_006031 C1OC(OCC12COC(OC2)c3ccncc3)c4ccncc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C04 compound treatment 0.185 0.0897 6.34 0.172 0.0708 4.41 7.5979 0.9842 1262889 ChemDiv3_006032 CC1CCC2(CC1)Nc3ccccc3C(=O)N2CCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C05 compound treatment 0.0971 0.00177 0.13 0.0954 -0.00581 -0.36 -0.1669 -0.4362 3026375 ChemDiv3_006033 COc1nc(cc(n1)C(F)(F)F)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C06 compound treatment 0.5121 0.417 29.46 0.515 0.414 25.76 39.0432 0.9978 3117807 ChemDiv3_006034 COc1ccccc1Oc2ccc(N/C=C/C(=O)c3ccco3)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C07 compound treatment 0.0998 0.00447 0.32 0.0985 -0.00271 -0.17 0.1045 0.2917 3026376 ChemDiv3_006035 Cc1nn(CC(=O)O)c(C)c1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C08 compound treatment 0.132 0.0367 2.59 0.1155 0.0143 0.89 2.4621 0.8984 3117808 ChemDiv3_006036 CN(C)c1ccc(/C=[N+]/2\[N-]C(=O)C(NC(=O)c3ccc(F)cc3)C2c4ccc(C)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C09 compound treatment 0.1761 0.0808 5.71 0.1545 0.0533 3.32 6.3828 0.9666 3026377 ChemDiv3_006037 CC1Cc2ccc(F)cc2CN1C(=O)c3ccc(COc4ccccc4Br)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C10 compound treatment 0.097 0.00167 0.12 0.0863 -0.0149 -0.93 -0.5724 -0.612 3117809 ChemDiv3_006038 COc1ccc(C)cc1NC(=S)NC2(CN3CN4CN(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C11 compound treatment 0.0842 -0.0111 -0.79 0.0875 -0.0137 -0.85 -1.1593 -0.9992 1539793 ChemDiv3_006039 Brc1cnn(Cc2ccc(o2)C(=O)Nc3sc4CCCCCc4c3C#N)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C12 compound treatment 0.1076 0.0123 0.87 0.1102 0.00899 0.56 1.0093 0.9775 3117810 ChemDiv3_006040 COc1ccc2c(cc(O)nc2c1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C13 compound treatment 0.0971 0.00177 0.13 0.092 -0.00921 -0.57 -0.3165 -0.5396 1482452 ChemDiv3_006041 COC(=O)c1ccc(COc2ccc3ccccc3c2)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C14 compound treatment 0.091 -0.00433 -0.31 0.0795 -0.0217 -1.35 -1.1716 -0.8457 3117811 ChemDiv3_006042 COc1ccc(cc1)C(=O)NC(c2c(C)[nH]n(c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C15 compound treatment 0.1523 0.057 4.03 0.1375 0.0363 2.26 4.445 0.9626 1692576 ChemDiv3_006043 O=C(N1CCCCC1)c2ccc(COc3cccc4ccccc34)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C16 compound treatment 0.093 -0.00233 -0.16 0.0996 -0.00161 -0.1 -0.187 -0.9716 3117812 ChemDiv3_006044 Cn1c(=O)n(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc4ccccc4)c2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C17 compound treatment 0.0739 -0.0214 -1.51 0.092 -0.00921 -0.57 -1.4761 -0.9116 3117813 ChemDiv3_006045 O=C(OCCN1CCCCC1)c2cccc(COc3ccc4ccccc4c3)c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C18 compound treatment 0.0998 0.00447 0.32 0.1116 0.0104 0.65 0.6811 0.9458 3026378 ChemDiv3_006046 CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C19 compound treatment 0.0881 -0.00723 -0.51 0.0878 -0.0134 -0.83 -0.9512 -0.9722 3117814 ChemDiv3_006047 Cc1ccc(Cl)cc1NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C20 compound treatment 1.5374 1.44 101.93 0.7196 0.618 38.49 99.294 0.9113 3026379 ChemDiv3_006048 OC(=O)CC(N1C(=O)/C(=C\c2c[nH]c3ccccc23)/SC1=S)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C21 compound treatment 0.0901 -0.00523 -0.37 0.0855 -0.0157 -0.98 -0.9525 -0.9114 3117815 ChemDiv3_006049 CC(C)OC(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C22 compound treatment 0.096 6.74E-4 0.05 0.1002 -0.00101 -0.06 -0.0106 -0.1347 3117816 ChemDiv3_006050 CC(C)COC(=O)C1C2OC3(CN(Cc4cccs4)C(=O)C13)C=C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C23 mock treatment 0.0915 -0.00383 -0.27 0.0869 -0.0143 -0.89 -0.8209 -0.8821 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 C24 mock treatment 0.094 -0.00133 -0.09 0.0958 -0.00541 -0.34 -0.3042 -0.8709 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D01 compound treatment 0.0997 0.00437 0.31 0.116 0.0148 0.92 0.8697 0.8954 3026380 ChemDiv3_006051 CCOc1ccc2nc(sc2c1)c3nc4ccccc4s3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D02 compound treatment 0.0856 -0.00973 -0.69 0.087 -0.0142 -0.88 -1.1114 -0.9923 3026381 ChemDiv3_006052 Cc1ccccc1NCc2ccccc2O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D03 compound treatment 0.0997 0.00437 0.31 0.1164 0.0152 0.95 0.8873 0.8918 1362120 ChemDiv3_006053 Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D04 compound treatment 0.1114 0.0161 1.14 0.108 0.00679 0.42 1.1024 0.9093 3117817 ChemDiv3_006054 O=C1N(C(c2c1oc3ccccc3c2=O)c4ccccc4)c5nccs5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D05 compound treatment 0.0985 0.00317 0.22 0.1065 0.00529 0.33 0.3916 0.9825 1533324 ChemDiv3_006055 CC(=C)c1cccc(c1)C(C)(C)NC(=O)N2CCCC(C2)C(=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D06 compound treatment 0.1166 0.0213 1.5 0.1068 0.00559 0.35 1.3095 0.8484 3117818 ChemDiv3_006056 COc1ccc2c3c4c(=O)n(C)c(=O)n(C)c4cn3ccc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D07 compound treatment 0.0973 0.00197 0.14 0.1028 0.00159 0.1 0.1688 0.986 3026382 ChemDiv3_006057 Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc23)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D08 compound treatment 0.1023 0.00697 0.49 0.1143 0.0131 0.81 0.9249 0.971 3117819 ChemDiv3_006058 CC(C)CC(NS(=O)(=O)c1cccs1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D09 compound treatment 0.0931 -0.00223 -0.16 0.0905 -0.0107 -0.67 -0.5825 -0.8507 3117820 ChemDiv3_006059 Cc1ccc(cc1)C2CC(c3c(F)cccc3Cl)n4nc(N)nc4N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D10 compound treatment 0.0926 -0.00273 -0.19 0.0851 -0.0161 -1.0 -0.8451 -0.8279 3026383 ChemDiv3_006060 FC(F)(F)c1cccc(NC(=O)Cn2cnc(SCc3ccccc3)n2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D11 compound treatment 0.0862 -0.00913 -0.65 0.0851 -0.0161 -1.0 -1.165 -0.9773 3117821 ChemDiv3_006061 O=C(Nc1ccc2[nH]c(nc2c1)c3ccccn3)C4CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D12 compound treatment 0.1919 0.0966 6.83 0.1469 0.0457 2.84 6.838 0.9247 3026384 ChemDiv3_006062 CCOc1ccc(CNc2ccc(O)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D13 compound treatment 0.1138 0.0185 1.31 0.1079 0.00669 0.42 1.218 0.8886 1136263 ChemDiv3_006063 Fc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D14 compound treatment 0.0877 -0.00763 -0.54 0.0858 -0.0154 -0.96 -1.0592 -0.9629 3117822 ChemDiv3_006064 CC(C)(C)NC(=O)COc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D15 compound treatment 0.1068 0.0115 0.81 0.095 -0.00621 -0.39 0.3003 0.3343 3026385 ChemDiv3_006065 CC1CCCC(C)N1C(=O)c2ccc(NC(=O)C(O)(c3ccccc3)c4ccccc4)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D16 compound treatment 0.1089 0.0136 0.96 0.0986 -0.00261 -0.16 0.5637 0.5793 3117952 ChemDiv3_006066 CCOc1ccc(cc1)c2nc(C#N)c(NCCCN(CC)CC)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D17 compound treatment 0.9424 0.847 59.87 0.6017 0.5 31.15 64.366 0.9537 3026386 ChemDiv3_006067 FC(F)(F)c1cc(nc(NC(=N)Nc2cccc(Cl)c2)n1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D18 compound treatment 0.1039 0.00857 0.61 0.0989 -0.00231 -0.14 0.327 0.5251 3117953 ChemDiv3_006068 CCCCc1c(C)nc(SCc2ccccc2)nc1O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D19 compound treatment 1.4029 1.31 92.42 1.2122 1.11 69.15 114.2523 0.9898 1283248 ChemDiv3_006069 Cc1[nH]c2ccccc2c1C(=O)CSc3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D20 compound treatment 0.1125 0.0172 1.21 0.084 -0.0172 -1.07 0.1011 0.0624 3117954 ChemDiv3_006070 Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D21 compound treatment 0.1021 0.00677 0.48 0.0947 -0.00651 -0.4 0.0522 0.0833 3026387 ChemDiv3_006071 O=C(Cn1cc(/C=N/n2cnnc2)c3ccccc13)Nc4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D22 compound treatment 0.0951 -2.26E-4 -0.02 0.0922 -0.00901 -0.56 -0.4077 -0.7269 3117955 ChemDiv3_006072 Clc1cccc(c1)N2CCN(CC2)C(=O)CN3C(=O)c4ccccc4S3(=O)=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D23 mock treatment 0.1007 0.00537 0.38 0.0949 -0.00631 -0.39 -0.009 -0.0164 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 D24 mock treatment 0.0898 -0.00553 -0.39 0.0929 -0.00831 -0.52 -0.6418 -0.9904 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E01 compound treatment 0.1015 0.00617 0.44 0.1017 4.94E-4 0.03 0.3303 0.755 1119813 ChemDiv3_006073 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E02 compound treatment 0.1335 0.0382 2.7 0.1144 0.0132 0.82 2.4887 0.8824 3117956 ChemDiv3_006074 Sc1nnc(Cn2cnc3ccccc23)n1c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E03 compound treatment 0.1133 0.018 1.27 0.1122 0.011 0.68 1.3822 0.9579 3026388 ChemDiv3_006075 CCN(CC)CC(=O)OCC1C(C)CC(=CC1C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E04 compound treatment 0.1108 0.0155 1.09 0.1094 0.00819 0.51 1.134 0.9397 3117957 ChemDiv3_006076 Nc1nc2CCCCc2c(c1C#N)c3ccncc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E05 compound treatment 0.102 0.00667 0.47 0.1233 0.0221 1.38 1.306 0.8983 3117958 ChemDiv3_006077 FC(F)(F)c1cc(C2CC2)n(CCC(=O)NCCC3=CCCCC3)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E06 compound treatment 0.3307 0.235 16.64 0.3068 0.206 12.8 20.8131 0.9916 3026389 ChemDiv3_006078 Cc1ccc(O)c(N/C=C\2/CCCC2=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E07 compound treatment 0.1069 0.0116 0.82 0.1019 6.94E-4 0.04 0.609 0.7434 3026390 ChemDiv3_006079 CCOC(=O)Cn1nc(c(Br)c1C2CC2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E08 compound treatment 0.1148 0.0195 1.38 0.1054 0.00419 0.26 1.1579 0.8265 3117959 ChemDiv3_006080 COc1ccc(cc1)c2ccc(CCC(=O)O)n2Cc3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E09 compound treatment 0.3387 0.243 17.2 0.188 0.0868 5.4 15.9842 0.8865 3117960 ChemDiv3_006081 Nn1c(CSc2ccccn2)nc3ccccc3c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E10 compound treatment 0.258 0.163 11.5 0.2612 0.16 9.96 15.1725 0.9974 3117961 ChemDiv3_006082 NC(=O)Nc1nc2ccccc2[nH]c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E11 compound treatment 0.095 -3.26E-4 -0.02 0.0734 -0.0278 -1.73 -1.2401 -0.7165 3026510 ChemDiv3_006083 FC(F)(F)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)c(Cl)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E12 compound treatment 0.1026 0.00727 0.51 0.1092 0.00799 0.5 0.7154 0.9999 3117962 ChemDiv3_006084 CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)/c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E13 compound treatment 0.0939 -0.00143 -0.1 0.1068 0.00559 0.35 0.1749 0.4826 3026511 ChemDiv3_006085 COC(=O)c1ccc(COc2cc(C)cc(C)c2)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E14 compound treatment 0.0953 -2.58E-5 0.0 0.1119 0.0107 0.67 0.4694 0.7052 1191701 ChemDiv3_006086 O=C1N(CN2CCCCCC2)c3ccccc3C41OCCO4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E15 compound treatment 0.0947 -6.26E-4 -0.04 0.1054 0.00419 0.26 0.1533 0.579 1130164 ChemDiv3_006087 COC(=O)c1ccc(COc2cccc(Cl)c2)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E16 compound treatment 0.1062 0.0109 0.77 0.1022 9.94E-4 0.06 0.5872 0.7615 3117963 ChemDiv3_006088 COC(=O)c1cccc(Oc2nc(Nc3ccccc3F)nc(n2)N4CCC5C=CC=CC5C4)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E17 compound treatment 0.0876 -0.00773 -0.55 0.0951 -0.00611 -0.38 -0.6549 -0.9843 3026512 ChemDiv3_006089 FC(F)(F)COCc1ccc(cc1)C(=O)Nc2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E18 compound treatment 0.1089 0.0136 0.96 0.115 0.0138 0.86 1.2856 0.9985 3117964 ChemDiv3_006090 CC(=O)NN1C(Nc2ccccc2C1=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E19 compound treatment 0.1153 0.02 1.41 0.1138 0.0126 0.78 1.5526 0.9615 3117965 ChemDiv3_006091 CC(C)c1ccc(C)cc1OCc2ccc(o2)C(=O)Nc3ccccc3C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E20 compound treatment 0.1569 0.0616 4.35 0.1275 0.0263 1.64 4.2348 0.9107 3026513 ChemDiv3_006092 CCC1(C)CC2=C(CO1)Cc3c(N2)nc(SCC(=C)C)n(c4ccccc4)c3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E21 compound treatment 0.16 0.0647 4.57 0.1564 0.0552 3.44 5.6617 0.9901 1473483 ChemDiv3_006093 Brc1ccccc1OCc2ccc(cc2)C(=O)N3CCc4ccccc4C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E22 compound treatment 0.0964 0.00107 0.08 0.0949 -0.00631 -0.39 -0.2239 -0.56 3117966 ChemDiv3_006094 CCc1ccc(cc1)N2CC3(OC4C=C3)C(C4C(=O)OC)C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E23 mock treatment 0.0962 8.74E-4 0.06 0.1131 0.0119 0.74 0.5672 0.7635 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 E24 mock treatment 0.1022 0.00687 0.49 0.1003 -9.06E-4 -0.06 0.3037 0.6208 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F01 compound treatment 0.0918 -0.00353 -0.25 0.1004 -8.06E-4 -0.05 -0.2117 -0.8328 3026514 ChemDiv3_006095 COc1cc(cc(OC)c1OC)c2nc3ccccc3n2CC=C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F02 compound treatment 0.0881 -0.00723 -0.51 0.0787 -0.0225 -1.4 -1.3517 -0.9065 3026515 ChemDiv3_006096 Cc1cccc(NCc2ccccc2O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F03 compound treatment 0.1367 0.0414 2.92 0.1229 0.0217 1.35 3.0227 0.9384 3117967 ChemDiv3_006097 CCc1ccc(cc1)N2C(=O)CN(CC(=O)OC)C2=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F04 compound treatment 0.1776 0.0823 5.82 0.1797 0.0785 4.89 7.5669 0.9962 3117968 ChemDiv3_006098 O=c1c(/C=C(\C#N)/S(=O)(=O)c2ccccc2)c(Oc3ccccc3)nc4ccccn14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F05 compound treatment 0.1081 0.0128 0.9 0.108 0.00679 0.42 0.9375 0.9403 3026516 ChemDiv3_006099 CC1CCN(CC1)C(=O)NC(C)(C)c2cccc(c2)C(=C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F06 compound treatment 0.0969 0.00157 0.11 0.1207 0.0195 1.21 0.9366 0.7687 1004614 ChemDiv3_006100 OC(=O)CNS(=O)(=O)c1ccccc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F07 compound treatment 0.1032 0.00787 0.56 0.1112 0.00999 0.62 0.8334 0.9985 3117969 ChemDiv3_006101 Cc1cccc(c1)c2noc(COc3ccccc3)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F08 compound treatment 0.0907 -0.00463 -0.33 0.0828 -0.0184 -1.15 -1.0413 -0.874 3026517 ChemDiv3_006102 C(Sc1nc2ccccc2[nH]1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F09 compound treatment 0.0897 -0.00563 -0.4 0.1009 -3.06E-4 -0.02 -0.2947 -0.7402 3117970 ChemDiv3_006103 Cc1ccc(cc1)C2CC(c3ccccc3C)n4nc(N)nc4N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F10 compound treatment 0.1166 0.0213 1.5 0.1235 0.0223 1.39 2.0445 0.9992 3026518 ChemDiv3_006104 Cc1cc(C)c(Cn2c(nc3ccccc23)S(=O)(=O)Cc4ccccc4)c(C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F11 compound treatment 0.0883 -0.00703 -0.5 0.0924 -0.00881 -0.55 -0.7388 -0.9988 3117971 ChemDiv3_006105 COC(=O)c1ccc(cc1)C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccn4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F12 compound treatment 0.0959 5.74E-4 0.04 0.1079 0.00669 0.42 0.3233 0.7723 3026519 ChemDiv3_006106 CC(C)(CO)NCc1cccs1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F13 compound treatment 0.0977 0.00237 0.17 0.0998 -0.00141 -0.09 0.0568 0.2999 3117972 ChemDiv3_006107 Cc1ccc2NC(CC(N3CCCC3=O)c2c1)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F14 compound treatment 0.0839 -0.0114 -0.81 0.1 -0.00121 -0.08 -0.6242 -0.7695 3026520 ChemDiv3_006108 COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F15 compound treatment 0.1085 0.0132 0.93 0.1172 0.016 1.0 1.3624 0.9994 3117973 ChemDiv3_006109 COC(=O)[C@@]1(C)CCCC2(C)C1CCc3cc(ccc32)C(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F16 compound treatment 0.0857 -0.00963 -0.68 0.0832 -0.018 -1.12 -1.2736 -0.9714 3026553 ChemDiv3_006110 CCOc1ccc(cc1)c2nc(C#N)c(o2)N(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F17 compound treatment 0.0782 -0.0171 -1.21 0.0821 -0.0191 -1.19 -1.6969 -1.0 3117974 ChemDiv3_006111 N=C(NCCc1c[nH]c2ccccc12)NC(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F18 compound treatment 0.1092 0.0139 0.98 0.1091 0.00789 0.49 1.0409 0.9489 3117975 ChemDiv3_006112 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)c3ccccc3N(Cc4ccccc4)S(=O)(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F19 compound treatment 0.165 0.0697 4.92 0.1261 0.0249 1.55 4.578 0.8867 3026554 ChemDiv3_006113 COc1ccc(/C=C/C(=O)N2C(OCc3ccccc23)c4ccccc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F20 compound treatment 0.1149 0.0196 1.38 0.1123 0.0111 0.69 1.4666 0.9484 3117976 ChemDiv3_006114 CCN1C(=O)N/C(=C/c2cn(Cc3ccccc3)c4ccccc24)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F21 compound treatment 0.1087 0.0134 0.95 0.1085 0.00729 0.45 0.9895 0.9435 2117939 ChemDiv3_006115 Cc1cc(/C=N/O)nc(O)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F22 compound treatment 0.0827 -0.0126 -0.89 0.0782 -0.023 -1.43 -1.6436 -0.9741 3117977 ChemDiv3_006116 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCc3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F23 mock treatment 0.0988 0.00347 0.25 0.1069 0.00569 0.35 0.4242 0.9839 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 F24 mock treatment 0.1059 0.0106 0.75 0.0994 -0.00181 -0.11 0.449 0.594 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G01 compound treatment 0.0913 -0.00403 -0.28 0.0964 -0.00481 -0.3 -0.4128 -0.9997 1118910 ChemDiv3_006117 Nc1ccc(cc1)S(=O)(=O)NCCC2=CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G02 compound treatment 0.1014 0.00607 0.43 0.1094 0.00819 0.51 0.6642 0.9963 1155616 ChemDiv3_006118 CC(=O)NCCc1ccc(cc1)S(=O)(=O)N2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G03 compound treatment 0.0948 -5.26E-4 -0.04 0.1037 0.00249 0.16 0.0835 0.523 3026556 ChemDiv3_006119 CC(C)CC1(C)OCC(C[N+]2(C)CCCCC2)O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G04 compound treatment 0.143 0.0477 3.37 0.1237 0.0225 1.4 3.3728 0.9243 3118114 ChemDiv3_006120 Cc1c(nc(N)c(C#N)c1c2ccco2)c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G05 compound treatment 0.1144 0.0191 1.35 0.1072 0.00599 0.37 1.2171 0.8701 3026557 ChemDiv3_006121 C[N+]1(CC2COC(O2)C3CCC=CC3)CCCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G06 compound treatment 0.1621 0.0668 4.72 0.1666 0.0654 4.07 6.2156 0.9973 3118115 ChemDiv3_006122 CN(C)c1ccc(N/C=C\2/CCCC2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G07 compound treatment 0.1384 0.0431 3.04 0.1219 0.0207 1.29 3.0637 0.9267 3118116 ChemDiv3_006123 CS(=O)c1nc(cc(n1)C(F)(F)F)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G08 compound treatment 0.1128 0.0175 1.24 0.1079 0.00669 0.42 1.168 0.896 3118117 ChemDiv3_006124 COc1ccccc1/C=[N+]/2\[N-]C(=O)C(NC(=O)c3cccc(C)c3)C2c4ccc(Cl)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G09 compound treatment 0.0907 -0.00463 -0.33 0.1031 0.00189 0.12 -0.1479 -0.4254 3026558 ChemDiv3_006125 CC(C1OCC(C[N+]2(C)CCCCC2)O1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G10 compound treatment 0.2698 0.174 12.33 0.2567 0.155 9.68 15.5642 0.9928 3026559 ChemDiv3_006126 NC(=S)Nc1nc2ccccc2[nH]c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G11 compound treatment 0.0824 -0.0129 -0.91 0.0852 -0.016 -1.0 -1.3505 -0.9991 1437584 ChemDiv3_006127 Cc1nn(Cc2ccc(o2)C(=O)NCc3ccc(C)cc3)c(C)c1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G12 compound treatment 0.1308 0.0355 2.51 0.126 0.0248 1.54 2.8643 0.9728 3026560 ChemDiv3_006128 CC(=S)Nc1c(O)[nH]c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G13 compound treatment 0.104 0.00867 0.61 0.1064 0.00519 0.32 0.6621 0.9553 1641981 ChemDiv3_006129 Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G14 compound treatment 0.0934 -0.00193 -0.14 0.094 -0.00721 -0.45 -0.4134 -0.882 3026561 ChemDiv3_006130 CC1SC2(CCCCC2)N(C1=O)c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G15 compound treatment 0.1687 0.0734 5.19 0.1564 0.0552 3.44 6.0966 0.98 1387920 ChemDiv3_006131 CC1Cc2ccccc2N1C(=O)c3cccc(COc4ccc(Cl)cc4)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G16 compound treatment 0.092 -0.00333 -0.24 0.1068 0.00559 0.35 0.08 0.1903 3026562 ChemDiv3_006132 CS(=O)(=O)c1nnnn1c2ccc3OCOc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G17 compound treatment 0.0999 0.00457 0.32 0.1046 0.00339 0.21 0.378 0.9787 3118118 ChemDiv3_006133 FC(F)(F)COCc1ccc(cc1)C(=O)NCc2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G18 compound treatment 0.1035 0.00817 0.58 0.1092 0.00799 0.5 0.7604 0.9972 3118119 ChemDiv3_006134 O=C(NN1C(Nc2ccccc2C1=O)c3ccccn3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G19 compound treatment 0.1157 0.0204 1.44 0.1149 0.0137 0.85 1.621 0.9687 3026563 ChemDiv3_006135 Cn1cc(Cl)c(n1)C(=O)NCC(=O)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G20 compound treatment 0.1066 0.0113 0.8 0.1014 1.94E-4 0.01 0.572 0.7177 1552729 ChemDiv3_006136 CCC1(C)Cc2c(CO1)sc3nc(SC)n4c(SCc5ccccc5)nnc4c23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G21 compound treatment 0.2066 0.111 7.87 0.1378 0.0366 2.28 7.1722 0.8759 1129557 ChemDiv3_006137 CCOc1ccc(OCc2ccc(o2)C(=O)NN)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G22 compound treatment 0.0937 -0.00163 -0.11 0.1041 0.00289 0.18 0.0461 0.2157 1160784 ChemDiv3_006138 CC(C)N1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G23 mock treatment 0.0817 -0.0136 -0.96 0.0945 -0.00671 -0.42 -0.9762 -0.93 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 G24 mock treatment 0.0765 -0.0188 -1.33 0.0828 -0.0184 -1.15 -1.7511 -0.9972 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H01 compound treatment 0.4185 0.323 22.84 0.3239 0.223 13.86 25.9541 0.9713 3026564 ChemDiv3_006139 CCCCn1c2ccccc2c3nnc(SCC(=O)NC4=NC(=O)CS4)nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H02 compound treatment 0.1073 0.012 0.85 0.1166 0.0154 0.96 1.276 0.9981 1508512 ChemDiv3_006140 CC(=O)N1N=C(OC1(C)C)c2ccc(cc2)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H03 compound treatment 0.0856 -0.00973 -0.69 0.0904 -0.0108 -0.67 -0.9617 -0.9999 3118120 ChemDiv3_006141 OC(=O)CC1(CC(=O)Nc2ccc(Cl)cc2)CCCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H04 compound treatment 0.1071 0.0118 0.83 0.1077 0.00649 0.4 0.8743 0.945 3026565 ChemDiv3_006142 S=C1NC(C2=C(N1)C3CCN2CC3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H05 compound treatment 0.1033 0.00797 0.56 0.0994 -0.00181 -0.11 0.3191 0.5551 3118121 ChemDiv3_006143 Cc1cc(=O)n(CC=C)c(O)c1C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H06 compound treatment 0.0951 -2.26E-4 -0.02 0.1073 0.00609 0.38 0.2569 0.6768 3026566 ChemDiv3_006144 CC1(C)N(C(=O)N(C1=N)c2ccccc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H07 compound treatment 0.0865 -0.00883 -0.62 0.0871 -0.0141 -0.88 -1.062 -0.986 1251296 ChemDiv3_006145 O=S(=O)(NCc1ccc2OCOc2c1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H08 compound treatment 0.1129 0.0176 1.24 0.1063 0.00509 0.32 1.1026 0.86 3118122 ChemDiv3_006146 O=C(NC1=C(N(Cc2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H09 compound treatment 0.0861 -0.00923 -0.65 0.1026 0.00139 0.09 -0.3998 -0.6077 3026567 ChemDiv3_006147 Cc1cc(OCc2nc(no2)c3ccc(OCC(=O)N)cc3)cc(C)c1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H10 compound treatment 0.0859 -0.00943 -0.67 0.1015 2.94E-4 0.02 -0.4582 -0.6875 1494546 ChemDiv3_006148 CC(NCc1cccnc1)C2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H11 compound treatment 0.3732 0.278 19.64 0.3544 0.253 15.76 25.0323 0.994 3026602 ChemDiv3_006149 Cc1nc2cc(ccc2[nH]1)c3nc4cc(NC(=O)c5cccs5)ccc4[nH]3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H12 compound treatment 0.0854 -0.00993 -0.7 0.1024 0.00119 0.07 -0.4436 -0.6287 3118123 ChemDiv3_006150 COc1cccc(CNC(C)(C)CO)c1OCc2ccc(Cl)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H13 compound treatment 0.0888 -0.00653 -0.46 0.0958 -0.00541 -0.34 -0.5641 -0.988 3026603 ChemDiv3_006151 C1C[C@@H]2[C@H](O1)c3ccccc3N[C@@H]2c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H14 compound treatment 0.0865 -0.00883 -0.62 0.088 -0.0132 -0.82 -1.0224 -0.9907 3118124 ChemDiv3_006152 COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H15 compound treatment 0.0781 -0.0172 -1.22 0.0809 -0.0203 -1.26 -1.7547 -0.9998 3026604 ChemDiv3_006153 Cc1ccc(c(C)c1C)S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H16 compound treatment 0.0989 0.00357 0.25 0.0991 -0.00211 -0.13 0.0859 0.3019 3118125 ChemDiv3_006154 CN(C)CCCNc1oc(nc1C#N)c2ccc(C)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H17 compound treatment 0.084 -0.0113 -0.8 0.0812 -0.02 -1.25 -1.4466 -0.9772 3118126 ChemDiv3_006155 Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H18 compound treatment 0.1925 0.0972 6.87 0.1472 0.046 2.86 6.8812 0.9247 3026605 ChemDiv3_006156 O=C(CN1C(=O)CSC1=O)N2CCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H19 compound treatment 0.1826 0.0873 6.17 0.1389 0.0377 2.35 6.0211 0.9123 3026606 ChemDiv3_006157 CCc1ccc(cc1)n2c(=O)oc3ccc(Cl)cc3c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H20 compound treatment 0.1121 0.0168 1.19 0.1047 0.00349 0.22 0.9922 0.8231 3118127 ChemDiv3_006158 CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(cc3)C(=O)O)cc2)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H21 compound treatment 0.0939 -0.00143 -0.1 0.0967 -0.00451 -0.28 -0.2696 -0.9046 3026607 ChemDiv3_006159 C[N+](C)(C)CCC(O)c1ccccc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H22 compound treatment 0.0975 0.00217 0.15 0.0914 -0.00981 -0.61 -0.3229 -0.5131 3118128 ChemDiv3_006160 O=C(CC1SC2=NCCN2C1=O)Nc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H23 mock treatment 0.0795 -0.0158 -1.12 0.083 -0.0182 -1.13 -1.5923 -1.0 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 H24 mock treatment 0.0823 -0.013 -0.92 0.0869 -0.0143 -0.89 -1.2807 -0.9999 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I01 compound treatment 0.1085 0.0132 0.93 0.1287 0.0275 1.71 1.8685 0.9591 3118129 ChemDiv3_006161 O=C1C2C3CC(C=C3)C2C(=O)N1CCC4=CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I02 compound treatment 0.0947 -6.26E-4 -0.04 0.1024 0.00119 0.07 0.0213 0.2458 1625760 ChemDiv3_006162 OC(=O)c1ccc(CSC2CCCCC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I03 compound treatment 0.1087 0.0134 0.95 0.118 0.0168 1.05 1.4076 0.9987 3026608 ChemDiv3_006163 Oc1ccc(cc1CC=C)C(=O)N2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I04 compound treatment 2.1277 2.03 143.66 2.0084 1.91 118.71 185.5219 0.9955 3118130 ChemDiv3_006164 CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C21C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I05 compound treatment 1.4292 1.33 94.28 1.0873 0.986 61.38 110.0696 0.9784 3026609 ChemDiv3_006165 CC1CCc2nc(NN)nc(c2C1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I06 compound treatment 1.3119 1.22 85.99 0.5323 0.431 26.83 79.7796 0.8856 3118131 ChemDiv3_006166 CC1(O)CC(=NN1S(=O)(=O)c2ccccc2)C(F)(F)OC(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I07 compound treatment 0.1002 0.00487 0.34 0.1168 0.0156 0.97 0.9299 0.9029 3118132 ChemDiv3_006167 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)OCCCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I08 compound treatment 0.1183 0.023 1.62 0.113 0.0118 0.73 1.6673 0.9356 3026610 ChemDiv3_006168 CCOC(=O)Cc1c(C)nc2c(c(nn2c1C)C(F)(F)F)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I09 compound treatment 0.0996 0.00427 0.3 0.1157 0.0145 0.9 0.8515 0.8951 3118133 ChemDiv3_006169 C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I10 compound treatment 0.105 0.00967 0.68 0.1056 0.00439 0.27 0.6769 0.9191 3026611 ChemDiv3_006170 CC1=NC(=O)CN1c2ccc(N)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I11 compound treatment 0.0988 0.00347 0.25 0.1081 0.00689 0.43 0.4771 0.9649 3118134 ChemDiv3_006171 Cc1cc(nn1Cc2ccc(o2)C(=O)NCc3ccco3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I12 compound treatment 0.3348 0.239 16.93 0.3396 0.238 14.84 22.4616 0.9978 3026612 ChemDiv3_006172 Cc1ccc2S/C(=C\c3sc4ccccc4[n+]3C)/N(CCO)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I13 compound treatment 0.1369 0.0416 2.94 0.1461 0.0449 2.79 4.0538 0.9997 1573342 ChemDiv3_006173 CCN(CC)C(=O)c1ccc(COc2cccc3ccccc23)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I14 compound treatment 0.1016 0.00627 0.44 0.1163 0.0151 0.94 0.9779 0.9413 3118261 ChemDiv3_006174 O=C(CCN1C(=O)c2ccccc2C1=O)N3CCC(C3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I15 compound treatment 0.0913 -0.00403 -0.28 0.1117 0.0105 0.65 0.2606 0.3658 1720015 ChemDiv3_006175 Clc1ccccc1OCc2cccc(c2)C(=O)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I16 compound treatment 0.1497 0.0544 3.84 0.1687 0.0675 4.2 5.6883 0.999 3118262 ChemDiv3_006176 CCN1C(=O)N/C(=C/c2ccc(Sc3ccc(C)cc3)o2)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I17 compound treatment 0.0856 -0.00973 -0.69 0.0999 -0.00131 -0.08 -0.5436 -0.7853 3026613 ChemDiv3_006177 CCn1nccc1C(=O)Nc2cc(Cl)ccc2Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I18 compound treatment 1.039 0.944 66.7 0.8571 0.756 47.05 80.4351 0.9854 3118263 ChemDiv3_006178 O=C(COc1ccc(cc1)C2Nc3cccc4cccc(N2)c34)Nc5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I19 compound treatment 0.1058 0.0105 0.74 0.1058 0.00459 0.29 0.7257 0.9144 3026614 ChemDiv3_006179 CCn1nccc1C(=O)NC2=C(CCC2)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I20 compound treatment 0.106 0.0107 0.75 0.097 -0.00421 -0.26 0.3484 0.4362 3118264 ChemDiv3_006180 COc1ccc(CSc2nnc3c4c5CC(C)(C)OCc5sc4nc(SC)n23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I21 compound treatment 0.0886 -0.00673 -0.48 0.0875 -0.0137 -0.85 -0.9394 -0.9619 1646334 ChemDiv3_006181 O=C(NCc1cccnc1)c2ccc(COc3cccc4ccccc34)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I22 compound treatment 0.0941 -0.00123 -0.09 0.1052 0.00399 0.25 0.1145 0.435 3118265 ChemDiv3_006182 CCOC(=O)C1C2OC3(CN(C(C)C)C(=O)C13)C=C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I23 mock treatment 0.1035 0.00817 0.58 0.1073 0.00609 0.38 0.6768 0.9792 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 I24 mock treatment 0.1053 0.00997 0.71 0.1071 0.00589 0.37 0.7579 0.9537 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J01 compound treatment 2.2896 2.19 155.1 2.4054 2.3 143.42 211.087 0.9992 3118266 ChemDiv3_006183 CC(N1C(=O)/C(=C\2/C(=O)N(C)c3ccccc23)/SC1=S)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J02 compound treatment 0.1263 0.031 2.19 0.1054 0.00419 0.26 1.7327 0.7858 1213293 ChemDiv3_006184 COc1ccc(CC2(C)OC(=NN2C(=O)C)c3ccncc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J03 compound treatment 0.0994 0.00407 0.29 0.1039 0.00269 0.17 0.3222 0.9669 3118267 ChemDiv3_006185 COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J04 compound treatment 0.1078 0.0125 0.88 0.1029 0.00169 0.11 0.698 0.786 1515449 ChemDiv3_006186 COc1ccc2C3=NN(C(C3CCc2c1)c4ccccc4)C(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J05 compound treatment 0.1103 0.015 1.06 0.1143 0.0131 0.81 1.3247 0.9917 3118268 ChemDiv3_006187 Clc1ccc(OCCN2CCNCC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J06 compound treatment 0.1347 0.0394 2.78 0.122 0.0208 1.29 2.8832 0.9393 3026615 ChemDiv3_006188 Cc1ccccc1Nc2nnc(C)c(=O)n2N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J07 compound treatment 0.1025 0.00717 0.51 0.1113 0.0101 0.63 0.8028 0.9944 3118269 ChemDiv3_006189 Fc1ccccc1N2CCN(CC2)C(=O)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J08 compound treatment 0.2108 0.115 8.16 0.1718 0.0706 4.39 8.8786 0.9578 3118270 ChemDiv3_006190 CN1C(=C(OC(=O)C)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J09 compound treatment 0.2729 0.178 12.55 0.276 0.175 10.88 16.5686 0.9975 3026616 ChemDiv3_006191 C(c1ccccc1)n2c3nc(nn3c4ccccc24)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J10 compound treatment 0.0903 -0.00503 -0.36 0.1004 -8.06E-4 -0.05 -0.2867 -0.7991 3118271 ChemDiv3_006192 CC(NCc1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J11 compound treatment 0.1077 0.0124 0.87 0.1092 0.00799 0.5 0.9703 0.9642 3026654 ChemDiv3_006193 Cc1ccc(cc1)S(=O)(=O)Nc2ccc3nc([nH]c3c2)c4ccccn4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J12 compound treatment 0.0978 0.00247 0.17 0.1033 0.00209 0.13 0.2158 0.9895 3118272 ChemDiv3_006194 COc1cc(CNC(C)(C)CO)cc(Br)c1OCc2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J13 compound treatment 0.098 0.00267 0.19 0.1344 0.0332 2.07 1.5946 0.7686 3026655 ChemDiv3_006195 CCc1cccc2C(C)CC3(CCCC3)Nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J14 compound treatment 0.0906 -0.00473 -0.33 0.0979 -0.00331 -0.21 -0.3817 -0.9729 3118273 ChemDiv3_006196 CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)NC(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J15 compound treatment 0.1125 0.0172 1.21 0.0991 -0.00211 -0.13 0.7657 0.6271 3118274 ChemDiv3_006197 COc1cccc(NC(=S)NC(=N)Nc2nc(C)c3ccccc3n2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J16 compound treatment 1.218 1.12 79.36 1.1499 1.05 65.27 102.2688 0.9953 1490556 ChemDiv3_006198 COc1ccc(Nc2oc(nc2C#N)c3ccc(OC)cc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J17 compound treatment 0.9919 0.897 63.37 0.2608 0.16 9.93 51.8361 0.8081 3118275 ChemDiv3_006199 CCNC(=S)N1CCN=C1Nc2nc(C)cc(C)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J18 compound treatment 0.1018 0.00647 0.46 0.0992 -0.00201 -0.12 0.2353 0.496 3026656 ChemDiv3_006200 S=C(N1CCCCC1)c2cn(Cc3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J19 compound treatment 0.0884 -0.00693 -0.49 0.0994 -0.00181 -0.11 -0.4257 -0.8475 1547515 ChemDiv3_006201 COC(=O)c1ccc(NC(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)C(=O)OC)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J20 compound treatment 0.3636 0.268 18.96 0.3404 0.239 14.89 23.9363 0.9928 3026657 ChemDiv3_006202 CCN1C(=O)N/C(=C/c2cccn2c3ccc(cc3)C(=O)O)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J21 compound treatment 0.1051 0.00977 0.69 0.1003 -9.06E-4 -0.06 0.4486 0.6472 3118276 ChemDiv3_006203 CNS(=O)(=O)c1ccc2c(c1)oc(=O)c3cc(ccc32)S(=O)(=O)NC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J22 compound treatment 0.81 0.715 50.52 0.3844 0.283 17.63 48.1845 0.9006 3118277 ChemDiv3_006204 Fc1ccc(CN2C(=O)SC(C3SC(=O)N(Cc4ccc(F)cc4)C3=O)C2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J23 mock treatment 0.0988 0.00347 0.25 0.114 0.0128 0.8 0.7367 0.8841 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 J24 mock treatment 0.1011 0.00577 0.41 0.1111 0.00989 0.62 0.724 0.98 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K01 compound treatment 0.0978 0.00247 0.17 0.1222 0.021 1.31 1.0477 0.7947 1399766 ChemDiv3_006205 OC(=O)c1ccc(COc2ccccc2CC=C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K02 compound treatment 0.1449 0.0496 3.5 0.1376 0.0364 2.27 4.0796 0.9777 3118278 ChemDiv3_006206 COc1cc(OC)c(/N=C/2\C=C(O)C(=O)c3ccccc23)cc1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K03 compound treatment 0.1084 0.0131 0.92 0.0967 -0.00451 -0.28 0.4551 0.4713 3026658 ChemDiv3_006207 COC(=O)c1ccc(COc2ccc(cc2OC)C3OC(C)CC(C)(C)O3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K04 compound treatment 0.1546 0.0593 4.19 0.1672 0.066 4.11 5.8672 1.0 3118279 ChemDiv3_006208 COc1ccc(cc1)C2C3(C#N)C(=NC4(OCCO4)C23C#N)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K05 compound treatment 0.0961 7.74E-4 0.05 0.1188 0.0176 1.1 0.813 0.7415 3026659 ChemDiv3_006209 CC1CCc2nc(NCCO)nc(c2C1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K06 compound treatment 0.2549 0.16 11.28 0.1721 0.0709 4.41 11.096 0.9161 3118280 ChemDiv3_006210 OC(=O)c1ccccc1N/C=C\2/CCCCC2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K07 compound treatment 0.1939 0.0986 6.97 0.206 0.105 6.52 9.5391 0.9995 3118281 ChemDiv3_006211 CC1=NN(C(C1)c2ccc(OCC(=O)NCCC3=CCCCC3)cc2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K08 compound treatment 0.1108 0.0155 1.09 0.1333 0.0321 2.0 2.186 0.9598 3026660 ChemDiv3_006212 CCOc1ccc(NC2=CC(=O)CCC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K09 compound treatment 0.1268 0.0315 2.22 0.144 0.0428 2.66 3.4566 0.996 3026661 ChemDiv3_006213 C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K10 compound treatment 1.7648 1.67 118.01 1.4289 1.33 82.64 141.8781 0.9848 3118282 ChemDiv3_006214 CSc1[n+](C)ccc2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K11 compound treatment 0.0932 -0.00213 -0.15 0.105 0.00379 0.24 0.0607 0.2169 1702476 ChemDiv3_006215 CCc1ccc(OCc2ccc(o2)C(=O)OC)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K12 compound treatment 1.1389 1.04 73.76 1.2562 1.15 71.89 102.9938 0.9999 3026662 ChemDiv3_006216 Cc1cc2N=C(CC(c3ccccc3)n2n1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K13 compound treatment 0.1017 0.00637 0.45 0.1203 0.0191 1.19 1.159 0.9118 3118283 ChemDiv3_006217 CCn1ccc(n1)C(=O)Nc2nccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K14 compound treatment 0.0901 -0.00523 -0.37 0.1013 9.35E-5 0.01 -0.2571 -0.6959 3118284 ChemDiv3_006218 O=C(/C=C/c1ccccc1)N2CCC(C2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K15 compound treatment 0.0936 -0.00173 -0.12 0.0973 -0.00391 -0.24 -0.2582 -0.9491 3026663 ChemDiv3_006219 CCn1ccc(n1)C(=O)Nc2ccccc2Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K16 compound treatment 0.1133 0.018 1.27 0.1206 0.0194 1.21 1.7519 0.9997 3026664 ChemDiv3_006220 CCOC(=O)NN1CNc2ccccc2C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K17 compound treatment 0.1015 0.00617 0.44 0.0994 -0.00181 -0.11 0.2291 0.5083 3118285 ChemDiv3_006221 OC(=O)c1cccc(COCC(F)(F)F)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K18 compound treatment 0.1234 0.0281 1.98 0.1125 0.0113 0.7 1.9002 0.9026 3118286 ChemDiv3_006222 COc1ccc(cc1OC)c2nnc3s/c(=C\c4ccco4)/c(=O)n23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K19 compound treatment 0.0917 -0.00363 -0.26 0.1064 0.00519 0.32 0.0474 0.1148 3026665 ChemDiv3_006223 CC1CN(CC(C)O1)C(=O)c2ccc(COCC(F)(F)F)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K20 compound treatment 0.0921 -0.00323 -0.23 0.0991 -0.00211 -0.13 -0.2539 -0.9655 3118287 ChemDiv3_006224 CCn1c(=O)c2c3CCCCc3sc2n4c(SCc5ccc(OC)cc5)nnc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K21 compound treatment 0.0828 -0.0125 -0.89 0.1035 0.00229 0.14 -0.5251 -0.5855 1606512 ChemDiv3_006225 CCOc1ccc(OCc2ccc(o2)C(=O)NC(C)C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K22 compound treatment 0.094 -0.00133 -0.09 0.1126 0.0114 0.71 0.4352 0.6084 3118288 ChemDiv3_006226 CCOC(=O)C1C2OC3(CN(CC(C)C)C(=O)C13)C=C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K23 mock treatment 0.095 -3.26E-4 -0.02 0.106 0.00479 0.3 0.1947 0.6506 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 K24 mock treatment 0.092 -0.00333 -0.24 0.1213 0.0201 1.25 0.7181 0.5643 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L01 compound treatment 0.1034 0.00807 0.57 0.106 0.00479 0.3 0.6145 0.9542 1377574 ChemDiv3_006227 Cc1ccc(CCNc2ccccc2)cn1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L02 compound treatment 0.1026 0.00727 0.51 0.0972 -0.00401 -0.25 0.1872 0.3277 2076714 ChemDiv3_006228 CCOC(=O)CSc1nnnn1c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L03 compound treatment 0.1021 0.00677 0.48 0.1121 0.0109 0.68 0.818 0.9855 3118409 ChemDiv3_006229 OC(=O)CC1(CC(=O)Nc2cccnc2)CCCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L04 compound treatment 0.1615 0.0662 4.68 0.1684 0.0672 4.18 6.2649 0.9984 3026666 ChemDiv3_006230 CCc1ccc2[nH]c3nc(C)cc(C)c3c(=O)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L05 compound treatment 0.0967 0.00137 0.1 0.1265 0.0253 1.57 1.1819 0.7493 3118410 ChemDiv3_006231 CC(C)c1ccc(OCCN2CCNCC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L06 compound treatment 0.1669 0.0716 5.06 0.1364 0.0352 2.19 5.1263 0.9299 3118411 ChemDiv3_006232 Cc1nnc(NCc2ccccc2)n(N)c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L07 compound treatment 0.1391 0.0438 3.09 0.1554 0.0542 3.37 4.5731 0.9991 3026667 ChemDiv3_006233 CN(C(=O)N1c2ccccc2Sc3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L08 compound treatment 0.0969 0.00157 0.11 0.1179 0.0167 1.04 0.8134 0.7784 1467460 ChemDiv3_006234 O=C(Cn1n(CC(=O)N2CCOCC2)c(=O)n(c3ccccc3)c1=O)N4CCOCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L09 compound treatment 1.8742 1.78 125.74 2.0278 1.93 119.92 173.7055 0.9997 3118412 ChemDiv3_006235 COc1ccc(cc1OC)C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L10 compound treatment 0.1068 0.0115 0.81 0.1289 0.0277 1.72 1.7924 0.9409 3118413 ChemDiv3_006236 CN(C)c1ccc(NCc2cccc(Br)c2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L11 compound treatment 0.0966 0.00127 0.09 0.1168 0.0156 0.97 0.75 0.7694 3118414 ChemDiv3_006237 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L12 compound treatment 0.086 -0.00933 -0.66 0.1011 -1.06E-4 -0.01 -0.4708 -0.7142 3026716 ChemDiv3_006238 CCOc1ccc(CNc2ccc(cc2)N3CCN(Cc4ccccc4)CC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L13 compound treatment 0.093 -0.00233 -0.16 0.1196 0.0184 1.14 0.6933 0.5994 1024590 ChemDiv3_006239 COc1ccc(cc1)C(=O)CCN2CCC(C)CC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L14 compound treatment 0.0867 -0.00863 -0.61 0.1003 -9.06E-4 -0.06 -0.471 -0.7693 3026717 ChemDiv3_006240 CCOc1cc(CNc2nc[nH]n2)ccc1OCC(=O)NC(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L15 compound treatment 0.2826 0.187 13.24 0.1979 0.0967 6.02 13.616 0.9364 3118415 ChemDiv3_006241 CC1=Nc2ccccc2N=C(N)C1c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L16 compound treatment 0.0874 -0.00793 -0.56 0.0984 -0.00281 -0.17 -0.5197 -0.8855 1485170 ChemDiv3_006242 COc1ccc(cc1)c2nc(C#N)c(o2)N3CCN(C)CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L17 compound treatment 0.0825 -0.0128 -0.91 0.0971 -0.00411 -0.26 -0.8218 -0.8725 3026718 ChemDiv3_006243 N=C(NC(=O)c1ccccc1)N2N=CCC2c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L18 compound treatment 0.088 -0.00733 -0.52 0.0995 -0.00171 -0.11 -0.4413 -0.8348 1548077 ChemDiv3_006244 OC(=O)C1CC=CCC1C(=O)Nc2ccccc2S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L19 compound treatment 0.1014 0.00607 0.43 0.0939 -0.00731 -0.45 -0.018 -0.0288 3118416 ChemDiv3_006245 COC(Cn1c(cc(C2=C(O)CC(C)(C)CC2=O)c1c3ccccc3)c4ccccc4)OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L20 compound treatment 0.0792 -0.0161 -1.14 0.0914 -0.00981 -0.61 -1.2376 -0.9572 3026719 ChemDiv3_006246 Cc1ccc2cccc(OCc3ccc(Br)cc3)c2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L21 compound treatment 0.1041 0.00877 0.62 0.1141 0.0129 0.8 1.006 0.9919 3026720 ChemDiv3_006247 CN(C)c1ccc(CNc2cc(C)ccn2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L22 compound treatment 2.1295 2.03 143.78 2.1391 2.04 126.85 191.3643 0.998 3118417 ChemDiv3_006248 COC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L23 mock treatment 0.0971 0.00177 0.13 0.1055 0.00429 0.27 0.2776 0.9405 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 L24 mock treatment 0.0951 -2.26E-4 -0.02 0.1127 0.0115 0.72 0.4946 0.6912 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M01 compound treatment 0.0991 0.00377 0.27 0.1129 0.0117 0.73 0.7033 0.9073 3026721 ChemDiv3_006249 CC1CC(CC(C)(C)C1)OC(=O)CN2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M02 compound treatment 0.0968 0.00147 0.1 0.1056 0.00439 0.27 0.2671 0.9125 1691540 ChemDiv3_006250 Fc1ccccc1C2N(Cc3ccccc3)CCCN2Cc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M03 compound treatment 0.1172 0.0219 1.55 0.1149 0.0137 0.85 1.696 0.9606 3118418 ChemDiv3_006251 FC(F)(F)c1cc(nc(SCC(=O)OCCCc2ccccc2)n1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M04 compound treatment 0.2615 0.166 11.75 0.2562 0.155 9.65 15.1273 0.9952 3026722 ChemDiv3_006252 COc1ccc(cc1)C2C3(C#N)C(=NC(OC)(OC)C23C#N)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M05 compound treatment 0.1509 0.0556 3.93 0.1484 0.0472 2.94 4.8548 0.9897 3118419 ChemDiv3_006253 FC(F)(F)c1nc(SCC(=O)NCCC2=CCCCC2)nc3CCCCCc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M06 compound treatment 0.2955 0.2 14.15 0.2555 0.154 9.6 16.7959 0.9822 3026723 ChemDiv3_006254 CC1CCC/C(=C/Nc2ccc3OCOc3c2)/C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M07 compound treatment 0.1785 0.0832 5.88 0.1682 0.067 4.17 7.1057 0.9858 3118420 ChemDiv3_006255 CC1=NN(C(C1)c2ccc(OCC(=O)N3CCCC3)cc2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M08 compound treatment 0.128 0.0327 2.31 0.144 0.0428 2.66 3.5166 0.9975 3118421 ChemDiv3_006256 C/N=C/1\S/C(=C/c2cccn2c3ccc(cc3)N(C)C)/C(=O)N1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M09 compound treatment 0.0933 -0.00203 -0.14 0.1031 0.00189 0.12 -0.0179 -0.0966 3026724 ChemDiv3_006257 CCOC(=O)C1CCCN(CCP(=O)(c2ccccc2)c3ccccc3)C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M10 compound treatment 0.1148 0.0195 1.38 0.1217 0.0205 1.28 1.8753 0.9993 3118422 ChemDiv3_006258 Cc1ccccc1/N=C/2\Nc3ccc4ccccc4c3C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M11 compound treatment 0.0812 -0.0141 -1.0 0.0902 -0.011 -0.69 -1.1905 -0.9831 1171394 ChemDiv3_006259 Clc1cnn(Cc2cccc(c2)C(=O)NC3CCCCC3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M12 compound treatment 0.4607 0.365 25.83 0.4545 0.353 21.99 33.8114 0.9968 3118423 ChemDiv3_006260 NCCn1c(N)c(C#N)c2nc3ccccc3nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M13 compound treatment 0.249 0.154 10.86 0.2093 0.108 6.73 12.4383 0.9735 1308018 ChemDiv3_006261 Cc1ccc(OCc2ccc(o2)C(=O)NC(c3ccccc3)c4ccccc4)cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M14 compound treatment 0.0968 0.00147 0.1 0.1043 0.00309 0.19 0.2098 0.9584 1706518 ChemDiv3_006262 O=C(CCN1CCc2ccccc2C1)c3ccc4OCCOc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M15 compound treatment 0.0864 -0.00893 -0.63 0.1029 0.00169 0.11 -0.3716 -0.5809 3118424 ChemDiv3_006263 COC(=O)c1ccc(Cn2nc(cc2C)C(F)(F)F)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M16 compound treatment 0.099 0.00367 0.26 0.1106 0.00939 0.58 0.5971 0.9333 3026725 ChemDiv3_006264 CCOC(=O)NN1C(Nc2ccccc2C1=O)c3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M17 compound treatment 0.0887 -0.00663 -0.47 0.1064 0.00519 0.32 -0.1026 -0.1803 3118425 ChemDiv3_006265 FC(F)(F)COCc1ccc(o1)C(=O)NC2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M18 compound treatment 0.0916 -0.00373 -0.26 0.1155 0.0143 0.89 0.4429 0.4773 3026726 ChemDiv3_006266 N(c1nc2ccccc2[nH]1)n3cnnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M19 compound treatment 0.0749 -0.0204 -1.44 0.0889 -0.0123 -0.77 -1.5626 -0.956 3118426 ChemDiv3_006267 FC(F)(F)COCc1cccc(c1)C(=O)N/C=N/c2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M20 compound treatment 0.1236 0.0283 2.0 0.1122 0.011 0.68 1.897 0.898 1375388 ChemDiv3_006268 CCCOc1ccc(cc1)c2cnc(S)nc2N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M21 compound treatment 0.0806 -0.0147 -1.04 0.0939 -0.00731 -0.45 -1.0576 -0.9311 3118427 ChemDiv3_006269 FC(F)(F)COC(=O)c1ccc(COc2ccc3ccccc3c2)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M22 compound treatment 0.2636 0.168 11.89 0.2384 0.137 8.54 14.4489 0.9868 3118428 ChemDiv3_006270 CCN1C(=O)/C(=C/c2cn(CC)c3ccccc23)/NC1=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M23 mock treatment 0.0907 -0.00463 -0.33 0.1092 0.00799 0.5 0.1206 0.2026 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 M24 mock treatment 0.09 -0.00533 -0.38 0.1083 0.00709 0.44 0.046 0.0793 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N01 compound treatment 0.0979 0.00257 0.18 0.1197 0.0185 1.15 0.9426 0.8088 1348089 ChemDiv3_006271 OCc1ccccc1CN2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N02 compound treatment 0.0988 0.00347 0.25 0.1091 0.00789 0.49 0.5211 0.9486 3026727 ChemDiv3_006272 CCCSc1nnc(N)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N03 compound treatment 0.0969 0.00157 0.11 0.0891 -0.0121 -0.75 -0.4542 -0.5962 3118429 ChemDiv3_006273 OC(=O)CC1(CC(=O)Nc2cccc(c2)C(F)(F)F)CCCC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N04 compound treatment 0.0866 -0.00873 -0.62 0.0814 -0.0198 -1.23 -1.3079 -0.9488 3118430 ChemDiv3_006274 Cc1cccc(c1)N2C3CS(=O)(=O)CC3N(C2=O)c4cccc(Cl)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N05 compound treatment 0.1 0.00467 0.33 0.1072 0.00599 0.37 0.4974 0.9982 3026728 ChemDiv3_006275 COc1cccc(OCCCN2CCNCC2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N06 compound treatment 0.1194 0.0241 1.7 0.1235 0.0223 1.39 2.1845 0.9949 3026729 ChemDiv3_006276 Cc1nnc(NCCc2ccccc2)n(N)c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N07 compound treatment 0.1364 0.0411 2.9 0.144 0.0428 2.66 3.9364 0.9991 1129689 ChemDiv3_006277 COc1cc2c(cc1NC(=O)CCC3CCCCC3)oc4ccccc42 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N08 compound treatment 0.0945 -8.26E-4 -0.06 0.1189 0.0177 1.1 0.7375 0.6687 3118431 ChemDiv3_006278 OC(=O)Cn1nnnc1SCC(=O)Nc2ccccc2F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N09 compound treatment 0.0787 -0.0166 -1.18 0.0977 -0.00351 -0.22 -0.9853 -0.8243 3025868 ChemDiv3_006279 C(N1CCOCC1)c2c(nc3c4ccccc4ccn23)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N10 compound treatment 0.1892 0.0939 6.64 0.1815 0.0803 5.0 8.2259 0.9902 3025869 ChemDiv3_006280 CC(=O)N(Cc1cccc(Br)c1)c2ccc3oc(nc3c2)c4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N11 compound treatment 0.0938 -0.00153 -0.11 0.0982 -0.00301 -0.19 -0.2086 -0.9657 1668136 ChemDiv3_006281 COC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3NC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N12 compound treatment 0.0964 0.00107 0.08 0.0956 -0.00561 -0.35 -0.1931 -0.5406 3118551 ChemDiv3_006282 O=C(N1CCN(CC1)c2ccc(NCc3ccc4OCOc4c3)cc2)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N13 compound treatment 0.0981 0.00277 0.2 0.1203 0.0191 1.19 0.979 0.8128 3025870 ChemDiv3_006283 CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N14 compound treatment 0.1027 0.00737 0.52 0.1026 0.00139 0.09 0.4299 0.8136 3118552 ChemDiv3_006284 CN(C)CCCNc1oc(nc1C#N)c2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N15 compound treatment 1.2638 1.17 82.59 0.9504 0.849 52.86 95.7773 0.9767 3025871 ChemDiv3_006285 COc1ccc(cc1)C(=O)NC2=Nc3ccccc3N=C(C)C2c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N16 compound treatment 0.0895 -0.00583 -0.41 0.1128 0.0116 0.72 0.2191 0.2637 3118553 ChemDiv3_006286 CCOC(=O)N1CCC(CC1)Nc2nc(OC)nc(OC)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N17 compound treatment 0.0925 -0.00283 -0.2 0.1069 0.00569 0.35 0.1094 0.2688 3118554 ChemDiv3_006287 CN1CCN(CC1)C(=S)SCC(=O)Nc2nc(=O)c3ccccc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N18 compound treatment 0.0883 -0.00703 -0.5 0.0984 -0.00281 -0.17 -0.4747 -0.9017 1736377 ChemDiv3_006288 OC(=O)CCC(=O)Nc1cccc(O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N19 compound treatment 2.1061 2.01 142.13 2.1487 2.05 127.44 190.6173 0.9985 3118555 ChemDiv3_006289 CCOCC(=O)NC1CCSC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N20 compound treatment 0.0886 -0.00673 -0.48 0.0952 -0.00601 -0.37 -0.6005 -0.9929 3025872 ChemDiv3_006290 O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc3cccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N21 compound treatment 0.0875 -0.00783 -0.55 0.0926 -0.00861 -0.54 -0.7699 -0.9999 3118556 ChemDiv3_006291 CCCn1c(NCc2ccc(OC)cc2)nc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N22 compound treatment 0.0832 -0.0121 -0.86 0.1055 0.00429 0.27 -0.4171 -0.4646 3025873 ChemDiv3_006292 CC(C)C1CCC(C)CC1OCC[N+](C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N23 mock treatment 0.0952 -1.26E-4 -0.01 0.0969 -0.00431 -0.27 -0.1958 -0.7302 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 N24 mock treatment 0.0957 3.74E-4 0.03 0.0988 -0.00241 -0.15 -0.0872 -0.5734 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O01 compound treatment 0.1061 0.0108 0.76 0.0975 -0.00371 -0.23 0.3754 0.4717 1217799 ChemDiv3_006293 OC(=O)c1cccc(COc2ccccc2CC=C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O02 compound treatment 0.1002 0.00487 0.34 0.1007 -5.06E-4 -0.03 0.2213 0.6397 1711668 ChemDiv3_006294 OC(=O)c1ccc(CSCC(=O)Nc2ccccc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O03 compound treatment 0.0952 -1.26E-4 -0.01 0.0979 -0.00331 -0.21 -0.1518 -0.737 3025874 ChemDiv3_006295 Cc1ccc(cc1)S(=O)(=O)CC(N2CCOCC2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O04 compound treatment 2.0191 1.92 135.98 1.8593 1.76 109.43 173.5316 0.9942 3118557 ChemDiv3_006296 CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)cc3)C21C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O05 compound treatment 0.0952 -1.26E-4 -0.01 0.0959 -0.00531 -0.33 -0.2398 -0.7259 3025875 ChemDiv3_006297 CCn1cc(Br)c(n1)c2nc3ccccc3c(=O)n2N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O06 compound treatment 0.273 0.178 12.56 0.4594 0.358 22.3 24.6455 0.9631 3118558 ChemDiv3_006298 CCOc1ccc(N/C=C\2/CCCC(C)C2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O07 compound treatment 0.2753 0.18 12.72 0.2304 0.129 8.04 14.6815 0.9755 3118559 ChemDiv3_006299 CCOC(=O)COc1ccc(cc1)C2CC(=NN2c3ccccc3)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O08 compound treatment 1.572 1.48 104.38 1.1828 1.08 67.32 121.4102 0.9775 3025876 ChemDiv3_006300 Cc1ccc(cc1)C2=C/C(=C/c3ccc(o3)c4cccc(c4)C(=O)O)/C(=O)O2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O09 compound treatment 0.0916 -0.00373 -0.26 0.0932 -0.00801 -0.5 -0.5386 -0.9556 3118560 ChemDiv3_006301 COC(=O)c1ccc(Cn2cc(Cl)cn2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O10 compound treatment 0.0935 -0.00183 -0.13 0.0959 -0.00531 -0.33 -0.3248 -0.916 3025877 ChemDiv3_006302 Cc1cc(C)c2nc(O)cc(C(=O)O)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O11 compound treatment 0.0784 -0.0169 -1.2 0.0851 -0.0161 -1.0 -1.5549 -0.9961 1294303 ChemDiv3_006303 CCCc1ccc(OCc2ccc(cc2)C(=O)n3cc(Br)cn3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O12 compound treatment 0.1183 0.023 1.62 0.1096 0.00839 0.52 1.5177 0.8897 3118561 ChemDiv3_006304 Cc1nn(c(N)c1C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O13 compound treatment 0.0812 -0.0141 -1.0 0.0956 -0.00561 -0.35 -0.9528 -0.9008 3025878 ChemDiv3_006305 O=C(NC1CCOC1=O)c2ccc(COc3ccc4ccccc4c3)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O14 compound treatment 0.0786 -0.0167 -1.18 0.0835 -0.0177 -1.1 -1.6153 -0.9994 1507755 ChemDiv3_006306 OC1(CN(CCC(=O)c2ccc3OCCOc3c2)CCc4ccccc41)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O15 compound treatment 0.0581 -0.0372 -2.63 0.0563 -0.0449 -2.8 -3.8371 -0.9995 3025879 ChemDiv3_006307 O=C(Nc1ccncc1)c2cccc(COc3ccc4ccccc4c3)c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O16 compound treatment 0.0905 -0.00483 -0.34 0.1153 0.0141 0.88 0.3791 0.4028 3118562 ChemDiv3_006308 CS(=O)(=O)NN1C(=O)c2ccccc2NC31CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O17 compound treatment 0.0859 -0.00943 -0.67 0.0991 -0.00211 -0.13 -0.5638 -0.8303 3025880 ChemDiv3_006309 CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O18 compound treatment 2.1482 2.05 145.11 1.9316 1.83 113.93 183.1663 0.9928 3118563 ChemDiv3_006310 OC(=O)C(N1C(=O)/C(=C/c2ccncc2)/SC1=S)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O19 compound treatment 0.0685 -0.0268 -1.9 0.0753 -0.0259 -1.61 -2.481 -0.9967 3118564 ChemDiv3_006311 COC(=O)c1ccccc1NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O20 compound treatment 0.0737 -0.0216 -1.53 0.0774 -0.0238 -1.48 -2.1287 -0.9999 3025881 ChemDiv3_006312 OC(=O)CC1N(C(=S)N(C1=O)c2ccccc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O21 compound treatment 0.0843 -0.011 -0.78 0.0973 -0.00391 -0.24 -0.723 -0.8856 1248802 ChemDiv3_006313 CCOc1ccc(OCc2cccc(c2)C(=O)N3CCCC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O22 compound treatment 0.1118 0.0165 1.16 0.1075 0.00629 0.39 1.1004 0.8957 3025882 ChemDiv3_006314 COc1cccc(c1)c2nc(c(o2)N(C)C)S(=O)(=O)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O23 mock treatment 0.0998 0.00447 0.32 0.0921 -0.00911 -0.57 -0.1772 -0.273 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 O24 mock treatment 0.1172 0.0219 1.55 0.1053 0.00409 0.25 1.2735 0.8127 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P01 compound treatment 0.1055 0.0102 0.72 0.1176 0.0164 1.02 1.23 0.9853 1267325 ChemDiv3_006315 CC1CCN(Cc2ccccc2CO)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P02 compound treatment 0.0945 -8.26E-4 -0.06 0.0906 -0.0106 -0.66 -0.5081 -0.7666 3025883 ChemDiv3_006316 O=c1n(CCSc2nnnn2c3ccccc3)nnn1c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P03 compound treatment 0.1057 0.0104 0.73 0.1118 0.0106 0.66 0.9848 0.9986 3118565 ChemDiv3_006317 Cc1cc(c2c(nn(c3ccccc3)c2n1)c4ccccc4)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P04 compound treatment 0.2179 0.123 8.66 0.1855 0.0843 5.25 9.8364 0.9711 3118566 ChemDiv3_006318 OC(=O)Cn1c(nc(=S)c2CCCCc21)c3ccc(Br)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P05 compound treatment 0.1031 0.00777 0.55 0.0917 -0.00951 -0.59 -0.0298 -0.037 1877641 ChemDiv3_006319 COc1ccc2C(NC(=O)c3cnn(c3N)c4ccccc4)OC(=O)c2c1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P06 compound treatment 0.3598 0.264 18.69 0.2896 0.188 11.73 21.5105 0.9748 3118567 ChemDiv3_006320 Cc1nn2N=C(CSc2nc1=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P07 compound treatment 0.098 0.00267 0.19 0.1054 0.00419 0.26 0.3182 0.9874 1851771 ChemDiv3_006321 CCCC(=O)Nc1ccc2n(CC)c3ccccc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P08 compound treatment 0.0933 -0.00203 -0.14 0.0917 -0.00951 -0.59 -0.5197 -0.8536 3025884 ChemDiv3_006322 CCSc1nc2ccccc2n1S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P09 compound treatment 0.1 0.00467 0.33 0.0931 -0.00811 -0.5 -0.1232 -0.2042 3025939 ChemDiv3_006323 CC(C)(C)c1cn2c(n1)n(N)c3ccccc32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P10 compound treatment 0.0759 -0.0194 -1.37 0.0801 -0.0211 -1.31 -1.8999 -0.9998 3118568 ChemDiv3_006324 Clc1ccccc1COc2cccc(CNCc3cccnc3)c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P11 compound treatment 0.1086 0.0133 0.94 0.1222 0.021 1.31 1.5874 0.9868 3025940 ChemDiv3_006325 Clc1ccc2N=C3CNC(=O)CN3C(c4ccccc4)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P12 compound treatment 0.0898 -0.00553 -0.39 0.1001 -0.00111 -0.07 -0.3249 -0.8192 3118569 ChemDiv3_006326 COc1cc(CNc2ccc(cc2)C(=O)O)ccc1OCc3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P13 compound treatment 0.0885 -0.00683 -0.48 0.1017 4.94E-4 0.03 -0.3194 -0.6607 3025941 ChemDiv3_006327 CCOC(=O)N1CCN(CCC(=O)c2ccc(Br)cc2)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P14 compound treatment 0.1492 0.0539 3.81 0.1351 0.0339 2.11 4.1845 0.9612 1294667 ChemDiv3_006328 Fc1ccc(cc1)c2nc(C#N)c(NC3CCCCC3)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P15 compound treatment 0.2231 0.128 9.03 0.1664 0.0652 4.06 9.2557 0.9348 3118570 ChemDiv3_006329 CN(C1CCCCC1)C(=S)SCC(=O)c2c(C)[nH]c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P16 compound treatment 0.0937 -0.00163 -0.11 0.1063 0.00509 0.32 0.1429 0.4238 3025942 ChemDiv3_006330 Cc1ccc(cc1)C(=O)CC(C(=O)O)c2cn(CCC#N)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P17 compound treatment 0.1867 0.0914 6.46 0.1553 0.0541 3.37 6.9478 0.9539 3118571 ChemDiv3_006331 Clc1ccc2[nH]c(=O)c(SC(=S)N3CCOCC3)c(c4ccccc4)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P18 compound treatment 0.1091 0.0138 0.97 0.0982 -0.00301 -0.19 0.5561 0.5609 3025943 ChemDiv3_006332 OC(=O)Cn1cc(C(=S)N2CCCCC2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P19 compound treatment 0.1066 0.0113 0.8 0.1254 0.0242 1.51 1.6283 0.9557 3118572 ChemDiv3_006333 Clc1ccc(cc1)C(=O)/C=c/2\[nH]c(=O)\c(=C\c3cccnc3)\s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P20 compound treatment 0.0841 -0.0112 -0.79 0.0814 -0.0198 -1.23 -1.4328 -0.9773 1860014 ChemDiv3_006334 Cc1c(NC(=O)CCSc2ccc(C)cc2)c(=O)n(c3ccccc3)n1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P21 compound treatment 0.0755 -0.0198 -1.4 0.0762 -0.025 -1.56 -2.0915 -0.9986 1074405 ChemDiv3_006335 Oc1ccccc1CNc2ccc(Br)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P22 compound treatment 0.0892 -0.00613 -0.43 0.0888 -0.0124 -0.77 -0.8522 -0.9626 3025944 ChemDiv3_006336 CC[N+]1(C)CC2CCC(C)(C1)C2(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P23 mock treatment 0.1044 0.00907 0.64 0.1828 0.0816 5.08 4.0447 0.7901 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2018 P24 mock treatment 0.1017 0.00637 0.45 0.0902 -0.011 -0.69 -0.1658 -0.2022 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A01 compound treatment 0.0908 -0.015 -1.06 0.0834 -0.018 -1.12 -1.5432 -0.9996 3118695 ChemDiv3_006337 CNC(=O)COc1ccc(cc1)c2nn(C)c(=O)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A02 compound treatment 0.0904 -0.0154 -1.09 0.1009 -4.97E-4 -0.03 -0.793 -0.7269 3118696 ChemDiv3_006338 CCOC(=O)N1CCC(CC1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A03 compound treatment 0.0901 -0.0157 -1.11 0.0833 -0.0181 -1.13 -1.5826 -1.0 3025945 ChemDiv3_006339 COc1nnc(c2ccc(N3CCCCC3)c(NC(=O)C)c2)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A04 compound treatment 0.9752 0.869 61.45 0.8035 0.702 43.7 74.3539 0.9861 3118697 ChemDiv3_006340 O=C(CSc1nnc2ccc3ccccc3n12)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A05 compound treatment 0.096 -0.00983 -0.69 0.0781 -0.0233 -1.45 -1.5166 -0.9432 3025946 ChemDiv3_006341 CC(C)Nc1nc(NC(C)C)nc(Sc2nn(C)c(=S)s2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A06 compound treatment 0.0822 -0.0236 -1.67 0.0768 -0.0246 -1.53 -2.2635 -0.9991 3118698 ChemDiv3_006342 CCC(=O)c1c(OCC(=O)N)ccc2c(C)cc(=O)oc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A07 compound treatment 0.0953 -0.0105 -0.74 0.0866 -0.0148 -0.92 -1.1775 -0.9944 3118699 ChemDiv3_006343 CCOc1ccc(Nc2nc(N)nc(CN3CC(C)CC(C)C3)n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A08 compound treatment 0.0889 -0.0169 -1.2 0.0947 -0.0067 -0.42 -1.1408 -0.9004 3025947 ChemDiv3_006344 CCOc1ccc(Nc2oc(COc3ccccc3Cl)nc2C#N)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A09 compound treatment 0.1002 -0.00563 -0.4 0.094 -0.0074 -0.46 -0.6069 -0.9974 3118700 ChemDiv3_006345 Cc1nc(SCSc2nc3ccccc3s2)nc4CCCCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A10 compound treatment 1.5292 1.42 100.61 0.9738 0.872 54.3 109.539 0.9581 3025948 ChemDiv3_006346 Cc1cccc(c1)c2nc3SC(CC(=O)n3n2)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A11 compound treatment 0.0871 -0.0187 -1.32 0.0947 -0.0067 -0.42 -1.2308 -0.8868 3118701 ChemDiv3_006347 Cc1cc(C)c2CN(Cc3ccc(Cl)cc3)COc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A12 compound treatment 0.2959 0.19 13.44 0.3199 0.219 13.6 19.117 1.0 3118702 ChemDiv3_006348 O=C(Cn1cc(/C=C\2/C(=O)Nc3ccccc23)c4ccccc14)NCC5CCCO5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A13 compound treatment 0.1115 0.00567 0.4 0.1113 0.0099 0.62 0.7194 0.9783 3025949 ChemDiv3_006349 CC1CC(C)N(C(C)C1)C(=O)CSc2nc(c3CCc4ccccc4-c3n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A14 compound treatment 0.0998 -0.00603 -0.43 0.0997 -0.0017 -0.11 -0.376 -0.8565 3118703 ChemDiv3_006350 COc1ccc(cc1)C2(CCOCC2)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A15 compound treatment 0.0902 -0.0156 -1.1 0.0843 -0.0171 -1.06 -1.5336 -0.9998 3118704 ChemDiv3_006351 Cc1cc(nc(SCCNC(=O)Cc2ccc(F)cc2)n1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A16 compound treatment 0.1044 -0.00143 -0.1 0.097 -0.0044 -0.27 -0.2649 -0.9081 3025950 ChemDiv3_006352 CCOC(=O)c1ccc(NC(=O)CCC(C)C(=O)O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A17 compound treatment 0.1183 0.0125 0.88 0.1326 0.0312 1.94 1.9967 0.9361 3118705 ChemDiv3_006353 COc1cccc(NC(=O)C(C)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A18 compound treatment 0.1138 0.00797 0.56 0.1104 0.009 0.56 0.7947 1.0 1220163 ChemDiv3_006354 COc1cc2c(C(=O)N3CCN(CC3)c4ccccc4C)c(C)oc2cc1Br 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A19 compound treatment 0.1075 0.00167 0.12 0.1059 0.0045 0.28 0.2818 0.9263 3118706 ChemDiv3_006355 CC1Cc2ccccc2N1C(=O)CSc3nc(cc(n3)C(F)(F)F)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A20 compound treatment 0.1669 0.0611 4.32 0.1521 0.0507 3.16 5.284 0.9881 3118707 ChemDiv3_006356 Cc1ccc(Sc2c(CS(=O)(=O)c3ccccc3)[nH]c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A21 compound treatment 0.0998 -0.00603 -0.43 0.0969 -0.0045 -0.28 -0.4992 -0.9792 3025951 ChemDiv3_006357 COc1ccc(cc1)c2cc(nc(SCCC(=O)N3CCCC3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A22 compound treatment 0.1119 0.00607 0.43 0.1011 -2.97E-4 -0.02 0.2904 0.676 3118708 ChemDiv3_006358 O=C(c1ccncc1)n2nc3-c4ccccc4C(=O)c5cccc2c35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A23 mock treatment 0.1027 -0.00313 -0.22 0.118 0.0166 1.03 0.5744 0.5435 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 A24 mock treatment 0.1076 0.00177 0.13 0.0992 -0.0022 -0.14 -0.0081 -0.0438 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B01 compound treatment 0.0962 -0.00963 -0.68 0.1007 -6.97E-4 -0.04 -0.5119 -0.7506 3025952 ChemDiv3_006359 CCC(=O)n1nc(nc1SC)c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B02 compound treatment 0.1548 0.049 3.46 0.1628 0.0614 3.82 5.1502 0.9988 3118709 ChemDiv3_006360 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(cc3)C(=O)O)/c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B03 compound treatment 0.1017 -0.00413 -0.29 0.0936 -0.0078 -0.49 -0.5495 -0.9704 3025953 ChemDiv3_006361 Nc1nc2ccccc2n1C(=O)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B04 compound treatment 0.0919 -0.0139 -0.98 0.0957 -0.0057 -0.35 -0.9469 -0.9049 1713239 ChemDiv3_006362 NCCC(=O)N1c2ccccc2Sc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B05 compound treatment 0.0851 -0.0207 -1.47 0.0791 -0.0223 -1.39 -2.0174 -0.9996 3118710 ChemDiv3_006363 CCC1(C2c3cc(Br)ccc3OC(=O)C21C(=O)c4ccco4)C(=O)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B06 compound treatment 0.0858 -0.02 -1.42 0.0846 -0.0168 -1.05 -1.7403 -0.9889 3118711 ChemDiv3_006364 Cc1cccc(C)c1NC(=O)Cn2c(nc3ccccc23)S(=O)(=O)CC(=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B07 compound treatment 0.3824 0.277 19.55 0.3847 0.283 17.63 26.2924 0.9987 3025954 ChemDiv3_006365 COc1ccc(cc1)c2c/c(=N\c3ccc(OC)c(OC)c3)/c4ccccc4o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B08 compound treatment 0.122 0.0162 1.14 0.1153 0.0139 0.87 1.4202 0.9906 3118712 ChemDiv3_006366 FC(F)(F)c1ccccc1NC(=O)Cn2cc(C(=O)c3cccs3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B09 compound treatment 0.1153 0.00947 0.67 0.1022 8.03E-4 0.05 0.5088 0.7578 3026005 ChemDiv3_006367 C=CCOc1nnc(OCC=C)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B10 compound treatment 0.1195 0.0137 0.97 0.1186 0.0172 1.07 1.4405 0.9987 3026006 ChemDiv3_006368 Cc1cc(Oc2ccccc2)nc(SCc3ccccc3)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B11 compound treatment 0.1455 0.0397 2.8 0.1467 0.0453 2.82 3.9768 1.0 3118713 ChemDiv3_006369 Nn1c(=O)c2ccccc2n3c(SCC(=O)N(c4ccccc4)c5ccccc5)nnc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B12 compound treatment 0.119 0.0132 0.93 0.1074 0.006 0.37 0.9226 0.9196 3026007 ChemDiv3_006370 COc1ccccc1CN2CCCC(C2)C(=O)N(C)Cc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B13 compound treatment 0.1048 -0.00103 -0.07 0.0952 -0.0062 -0.39 -0.3241 -0.8258 3118714 ChemDiv3_006371 O=S(=O)(/N=C(/Nc1cc(ncn1)N2CCOCC2)\c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B14 compound treatment 0.0946 -0.0112 -0.79 0.0997 -0.0017 -0.11 -0.6359 -0.7942 3118715 ChemDiv3_006372 Cc1ccc(cc1)C(=O)Nc2nonc2NC(=O)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B15 compound treatment 0.1465 0.0407 2.87 0.1691 0.0677 4.21 5.0127 0.9826 3026008 ChemDiv3_006373 CS(=O)(=O)Nc1nc2NC(=CC(c3ccccc3)n2n1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B16 compound treatment 0.098 -0.00783 -0.55 0.0967 -0.0047 -0.29 -0.598 -0.9555 1138557 ChemDiv3_006374 Nc1nonc1n2nnc(C(=O)O)c2c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B17 compound treatment 0.2278 0.122 8.62 0.2163 0.115 7.15 11.1535 0.9957 3026009 ChemDiv3_006375 CCOC=C1C(=O)c2ccccc2C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B18 compound treatment 0.1147 0.00887 0.63 0.1073 0.0059 0.37 0.7032 0.9676 3118716 ChemDiv3_006376 COc1cccc2c3nc(nc(NC(=O)C)c3c(=O)oc12)c4cccs4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B19 compound treatment 0.1114 0.00557 0.39 0.094 -0.0074 -0.46 -0.0471 -0.0777 1327186 ChemDiv3_006377 CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4[nH]c3n2)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B20 compound treatment 0.75 0.644 45.53 0.444 0.343 21.32 47.2755 0.9403 3026010 ChemDiv3_006378 CC(C)(C)c1ccc2OCN(Cc2c1)c3cccc(c3)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B21 compound treatment 0.1421 0.0363 2.56 0.1593 0.0579 3.6 4.3614 0.9861 3118717 ChemDiv3_006379 CCOC(=O)Cc1cc(sc1c2ccc(OC)cc2)C(=O)c3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B22 compound treatment 2.0351 1.93 136.37 2.2461 2.14 133.49 190.8222 0.9999 3026011 ChemDiv3_006380 Cc1ccc2NC(=O)/C(=C/3\SC(=O)N(CC(=O)O)C3=O)/c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B23 mock treatment 0.1075 0.00167 0.12 0.099 -0.0024 -0.15 -0.0219 -0.1152 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 B24 mock treatment 0.1002 -0.00563 -0.4 0.1012 -1.97E-4 -0.01 -0.29 -0.7285 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C01 compound treatment 0.0899 -0.0159 -1.13 0.0836 -0.0178 -1.11 -1.5794 -1.0 3118718 ChemDiv3_006381 Cn1nc(c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c5ccccc5c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C02 compound treatment 0.1134 0.00757 0.54 0.1079 0.0065 0.4 0.6647 0.9905 3026012 ChemDiv3_006382 CN(C)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c2ccc(C)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C03 compound treatment 0.1052 -6.28E-4 -0.04 0.1044 0.003 0.19 0.1008 0.5246 3118719 ChemDiv3_006383 CCNc1nc(Oc2ccc(O)nn2)nc(n1)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C04 compound treatment 0.2687 0.163 11.51 0.2347 0.133 8.3 14.0076 0.9871 3026013 ChemDiv3_006384 Clc1ccc(cc1)c2csc3nnc(SCC(=O)c4ccc5OCOc5c4)n23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C05 compound treatment 0.1135 0.00767 0.54 0.1058 0.0044 0.27 0.5772 0.95 3118720 ChemDiv3_006385 CCNc1nc(NCC)nc(n1)C(=O)OCCO 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C06 compound treatment 0.1102 0.00437 0.31 0.1134 0.012 0.75 0.7468 0.9237 1634799 ChemDiv3_006386 CCc1c(oc2c(C)c3oc(=O)cc(C)c3cc12)C(=O)c4ccc(OC)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C07 compound treatment 0.1069 0.00107 0.08 0.1014 3.23E-6 0.0 0.0537 0.709 3026014 ChemDiv3_006387 COC(=O)/C=C/1\NC2CCCCC2NC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C08 compound treatment 0.1113 0.00547 0.39 0.1022 8.03E-4 0.05 0.3088 0.7919 3118855 ChemDiv3_006388 Clc1cccc(OCc2nc(C#N)c(o2)N3CCCC3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C09 compound treatment 0.13 0.0242 1.71 0.1125 0.0111 0.69 1.6968 0.9207 3026015 ChemDiv3_006389 S=C(SCSc1nc2ccccc2s1)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C10 compound treatment 0.1716 0.0658 4.65 0.1424 0.041 2.55 5.092 0.9601 3118856 ChemDiv3_006390 Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C11 compound treatment 0.1823 0.0765 5.41 0.1662 0.0648 4.03 6.6743 0.9896 3026016 ChemDiv3_006391 Cc1ccc(cc1C)N2NC(=O)/C(=N/O)/C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C12 compound treatment 0.1207 0.0149 1.05 0.1354 0.034 2.12 2.2399 0.9478 3118857 ChemDiv3_006392 O=C/1Nc2ccccc2\C1=C/C3=Cc4ccccc4OC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C13 compound treatment 0.0989 -0.00693 -0.49 0.1056 0.0042 0.26 -0.1613 -0.2905 3026017 ChemDiv3_006393 COc1ccc(cc1)c2cc(nc(SCC(=O)N)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C14 compound treatment 0.1004 -0.00543 -0.38 0.1008 -5.97E-4 -0.04 -0.2976 -0.772 1220737 ChemDiv3_006394 CCOC(=O)c1c(c2ccccc2)n(Cc3ccccc3)c4ccc(O)c(CN(C)C)c14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C15 compound treatment 0.104 -0.00183 -0.13 0.1082 0.0068 0.42 0.2081 0.4699 3026018 ChemDiv3_006395 CCOC(=O)CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C16 compound treatment 0.1074 0.00157 0.11 0.1101 0.0087 0.54 0.4616 0.8348 3118858 ChemDiv3_006396 COC(=O)c1ccc(NC(=O)CC(CC(=O)O)c2ccccc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C17 compound treatment 0.1044 -0.00143 -0.1 0.1045 0.0031 0.19 0.0652 0.2992 3118859 ChemDiv3_006397 CCCNC(=O)CSc1nc(cc(n1)C(F)(F)F)c2cccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C18 compound treatment 0.0981 -0.00773 -0.55 0.0942 -0.0072 -0.45 -0.703 -0.9951 1323060 ChemDiv3_006398 CC1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C19 compound treatment 0.1078 0.00197 0.14 0.0896 -0.0118 -0.73 -0.4207 -0.5628 3118860 ChemDiv3_006399 COC(=O)c1c(NC(=O)CSc2nc(cc(n2)C(F)(F)F)c3ccco3)sc4CCCCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C20 compound treatment 0.0931 -0.0127 -0.9 0.0983 -0.0031 -0.19 -0.7725 -0.8396 1256796 ChemDiv3_006400 O=c1[nH]c(CSc2ccccn2)nc3c4ccccc4oc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C21 compound treatment 0.3342 0.228 16.14 0.3207 0.219 13.65 21.0665 0.9965 3118861 ChemDiv3_006401 COc1ccc(cc1)c2cc(nc(SCCC(=O)NCCc3ccccc3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C22 compound treatment 0.1134 0.00757 0.54 0.1058 0.0044 0.27 0.5723 0.9517 3026019 ChemDiv3_006402 O=C(Cc1ccccc1)n2nc3-c4ccccc4C(=O)c5cccc2c35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C23 mock treatment 0.1042 -0.00163 -0.12 0.0944 -0.007 -0.44 -0.3893 -0.8643 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 C24 mock treatment 0.102 -0.00383 -0.27 0.0969 -0.0045 -0.28 -0.3893 -0.9999 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D01 compound treatment 0.0964 -0.00943 -0.67 0.1007 -6.97E-4 -0.04 -0.5019 -0.7515 3118862 ChemDiv3_006403 CSc1nc(nn1C(=O)c2ccccc2)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D02 compound treatment 0.1161 0.0103 0.73 0.1394 0.038 2.37 2.186 0.8835 3118863 ChemDiv3_006404 CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c4ccccc24)/c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D03 compound treatment 0.1903 0.0845 5.97 0.1907 0.0893 5.56 8.1525 0.9994 1476567 ChemDiv3_006405 CCOc1ccc(NC(=O)CSC2=NCCS2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D04 compound treatment 0.1679 0.0621 4.39 0.19 0.0886 5.51 7.0021 0.9936 3118864 ChemDiv3_006406 CCOC(=O)C1=C(N)c2ccccc2CC1(C)CC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D05 compound treatment 0.1003 -0.00553 -0.39 0.0972 -0.0042 -0.26 -0.461 -0.9808 3026020 ChemDiv3_006407 COC(=O)C(C)(C)C1C(C(=O)N2CCOCC2)C(=O)Oc3ccc(Br)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D06 compound treatment 0.1351 0.0293 2.07 0.1709 0.0695 4.33 4.5221 0.943 3118865 ChemDiv3_006408 COC(=O)c1ccccc1NC(=O)CS(=O)(=O)c2nnnn2c3cccc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D07 compound treatment 0.4123 0.306 21.66 0.3827 0.281 17.51 27.6988 0.9944 3118866 ChemDiv3_006409 COc1ccc(OC)c(/N=c/2\cc(oc3ccccc23)c4ccc5OCOc5c4)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D08 compound treatment 0.1808 0.075 5.3 0.2009 0.0995 6.19 8.1266 0.997 3026021 ChemDiv3_006410 Cc1ccc(OCCn2cc(C(=O)c3ccccc3)c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D09 compound treatment 0.0804 -0.0254 -1.8 0.0722 -0.0292 -1.82 -2.556 -1.0 3118867 ChemDiv3_006411 Cc1cc(C)c(C#N)c(SCC(=O)Nc2nsc(n2)c3ccc(Cl)cc3)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D10 compound treatment 0.089 -0.0168 -1.19 0.0874 -0.014 -0.87 -1.4571 -0.9883 3026022 ChemDiv3_006412 Cc1cc(C)nc(n1)N2CC(=O)N(CCOc3ccc(Br)cc3)C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D11 compound treatment 1.9272 1.82 128.74 2.0925 1.99 123.93 178.6688 0.9998 3026072 ChemDiv3_006413 Nn1c(=O)c2ccccc2n3c(SCC(=O)c4ccccc4)nnc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D12 compound treatment 0.0906 -0.0152 -1.08 0.0908 -0.0106 -0.66 -1.2275 -0.9724 3118868 ChemDiv3_006414 O=C(NCn1nnc(n1)c2ccncc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D13 compound treatment 0.09 -0.0158 -1.12 0.0895 -0.0119 -0.74 -1.3147 -0.9799 3026073 ChemDiv3_006415 CCOC(=O)NC1(Nc2ccccc2Cl)Oc3ccccc3O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D14 compound treatment 0.1098 0.00397 0.28 0.0987 -0.0027 -0.17 0.0798 0.244 3118869 ChemDiv3_006416 O=C(COc1ccccc1)Nc2nonc2NC(=O)COc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D15 compound treatment 0.0915 -0.0143 -1.01 0.0897 -0.0117 -0.73 -1.2309 -0.9869 3118870 ChemDiv3_006417 NS(=O)(=O)c1ccc(cc1)S(=O)(=O)NCCc2c[nH]c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D16 compound treatment 0.0867 -0.0191 -1.35 0.0886 -0.0128 -0.8 -1.5193 -0.9682 3026074 ChemDiv3_006418 OC(=O)CC(c1ccccc1)c2cc(Cl)ccc2O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D17 compound treatment 0.1319 0.0261 1.84 0.1242 0.0228 1.42 2.3067 0.9917 1472447 ChemDiv3_006419 OC1(NC(=O)c2ccccc2)C(=O)c3ccccc3C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D18 compound treatment 0.1101 0.00427 0.3 0.1042 0.0028 0.17 0.3369 0.966 3118871 ChemDiv3_006420 O=C1CSC2(N1c3ccccc3)C(=O)N(CN4CCCCC4)c5ccccc52 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D19 compound treatment 0.1141 0.00827 0.58 0.1356 0.0342 2.13 1.9188 0.8691 3026075 ChemDiv3_006421 CCCSc1nnc2c3ccccc3n(CC)c2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D20 compound treatment 0.099 -0.00683 -0.48 0.0886 -0.0128 -0.8 -0.9045 -0.9712 1015796 ChemDiv3_006422 CC(C)(C)c1ccc2OCN(Cc2c1)C3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D21 compound treatment 0.8555 0.75 52.99 1.0293 0.928 57.76 78.3093 0.9991 3118872 ChemDiv3_006423 CCOc1ccc(NC(=O)c2sc(C)c(CC(=O)Nc3ccc(Cl)cc3)c2O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D22 compound treatment 0.4686 0.363 25.64 0.4075 0.306 19.05 31.6043 0.9893 3118873 ChemDiv3_006424 OC(=O)CC12CSc3[nH]c(=O)sc3C2c4ccccc4OC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D23 mock treatment 0.1054 -4.28E-4 -0.03 0.0946 -0.0068 -0.42 -0.3205 -0.7558 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 D24 mock treatment 0.1025 -0.00333 -0.24 0.094 -0.0074 -0.46 -0.4919 -0.9514 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E01 compound treatment 0.1001 -0.00573 -0.4 0.097 -0.0044 -0.27 -0.4798 -0.9818 3026076 ChemDiv3_006425 CN(CCO)C(=O)c1ccc(cc1)c2nn(C)c(=O)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E02 compound treatment 0.1087 0.00287 0.2 0.1081 0.0067 0.42 0.4386 0.9452 3118874 ChemDiv3_006426 CN(C(=O)N1CCN(CC1)c2ccccn2)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E03 compound treatment 0.111 0.00517 0.37 0.0971 -0.0043 -0.27 0.0694 0.1532 3026077 ChemDiv3_006427 CCOc1ccc(Oc2nc(NCC(C)C)nc(OC)n2)nn1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E04 compound treatment 0.3846 0.279 19.7 0.3415 0.24 14.94 24.501 0.9907 3118875 ChemDiv3_006428 Cc1ccccc1C2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c5ccccc5C3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E05 compound treatment 0.104 -0.00183 -0.13 0.105 0.0036 0.22 0.0672 0.2597 3026078 ChemDiv3_006429 CC(C)(C)Nc1nc(nc(n1)C(=O)O)N2CCOCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E06 compound treatment 0.1254 0.0196 1.38 0.1008 -5.97E-4 -0.04 0.952 0.6879 3118876 ChemDiv3_006430 CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1C(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E07 compound treatment 0.0954 -0.0104 -0.74 0.1024 0.001 0.06 -0.4771 -0.6449 3118877 ChemDiv3_006431 O=C(CSc1nn(c2ccccc2)c(=S)s1)N3N=CCC3c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E08 compound treatment 0.1088 0.00297 0.21 0.1037 0.0023 0.14 0.2499 0.9827 3026079 ChemDiv3_006432 CC1CN(CC(C)O1)c2oc(COc3ccc(C)cc3)nc2C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E09 compound treatment 0.1043 -0.00153 -0.11 0.1121 0.0107 0.67 0.3947 0.5848 3118878 ChemDiv3_006433 CCOC(=O)c1cnc(SCSc2nc3ccccc3s2)nc1N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E10 compound treatment 0.0854 -0.0204 -1.44 0.0838 -0.0176 -1.1 -1.7955 -0.9907 3026080 ChemDiv3_006434 CC(=O)Nc1ccc(cc1)c2cn3cccc(C)c3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E11 compound treatment 0.9416 0.836 59.08 0.593 0.492 30.6 63.4098 0.9531 1483046 ChemDiv3_006435 CC(C)OC(=O)c1ccc2[nH]c3CCCCc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E12 compound treatment 0.1375 0.0317 2.24 0.1179 0.0165 1.03 2.3094 0.9376 3118879 ChemDiv3_006436 O=C(Cn1cc(/C=C\2/C(=O)Nc3ccccc23)c4ccccc14)N5CCCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E13 compound treatment 0.1043 -0.00153 -0.11 0.0994 -0.002 -0.12 -0.1643 -0.9976 3026081 ChemDiv3_006437 CCOC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccc(OC)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E14 compound treatment 0.1018 -0.00403 -0.28 0.1014 3.23E-6 0.0 -0.2012 -0.7066 3026082 ChemDiv3_006438 CCOc1ccc(c2ccccc12)S(=O)(=O)n3ccc(C)n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E15 compound treatment 0.1293 0.0235 1.66 0.1263 0.0249 1.55 2.2692 0.9994 3118880 ChemDiv3_006439 CCOC(=O)CS(=O)c1nc(c2CCc3ccccc3-c2n1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E16 compound treatment 0.1143 0.00847 0.6 0.1036 0.0022 0.14 0.5204 0.8471 3118998 ChemDiv3_006440 OC(=O)c1ccc(NC(=O)C2CC(=O)OC2c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E17 compound treatment 0.1073 0.00147 0.1 0.096 -0.0054 -0.34 -0.164 -0.4663 3026083 ChemDiv3_006441 CN(C(=O)CSc1nc(cc(n1)C(F)(F)F)c2cccs2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E18 compound treatment 0.1129 0.00707 0.5 0.1113 0.0099 0.62 0.7893 0.9946 3118999 ChemDiv3_006442 CCCCN1CCc2c(C1)c3ccccc3n2Cc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E19 compound treatment 0.1129 0.00707 0.5 0.0933 -0.0081 -0.5 -0.0029 -0.0041 3119000 ChemDiv3_006443 FC(F)(F)C1CC(Nc2cc(nn12)C(=O)N3CCCCC3)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E20 compound treatment 0.4083 0.302 21.38 0.4118 0.31 19.32 28.7797 0.9987 3026084 ChemDiv3_006444 COc1cccc(OC)c1C2=NCC(=O)Nc3c2oc4ccc(Br)cc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E21 compound treatment 0.1815 0.0757 5.35 0.1695 0.0681 4.24 6.7796 0.9934 3119001 ChemDiv3_006445 COc1ccc(cc1)c2cc(nc(SCCC(=O)N(C)Cc3ccccc3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E22 compound treatment 0.1245 0.0187 1.32 0.1626 0.0612 3.81 3.627 0.8996 3025905 ChemDiv3_006446 O=C(c1ccco1)n2nc3-c4ccccc4C(=O)c5cccc2c35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E23 mock treatment 0.1047 -0.00113 -0.08 0.0933 -0.0081 -0.5 -0.4127 -0.8089 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 E24 mock treatment 0.113 0.00717 0.51 0.1056 0.0042 0.26 0.5435 0.9526 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F01 compound treatment 0.1031 -0.00273 -0.19 0.0978 -0.0036 -0.22 -0.2947 -0.9972 3119002 ChemDiv3_006447 CSc1nc(nn1S(=O)(=O)C)c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F02 compound treatment 0.3388 0.233 16.47 0.3259 0.225 13.97 21.5253 0.9967 3119003 ChemDiv3_006448 CCN(CC)C(=O)Cn1cc(/C=C\2/C(=O)N(C)c3ccccc23)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F03 compound treatment 0.1127 0.00687 0.49 0.1033 0.0019 0.12 0.4272 0.8545 3025907 ChemDiv3_006449 FC(F)(F)c1ccccc1NC(=O)CSC2=NCCS2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F04 compound treatment 0.1173 0.0115 0.81 0.1288 0.0274 1.71 1.7795 0.9422 3119004 ChemDiv3_006450 O=C(C1CN2C(=C(C1)C(=O)c3ccccc3)Sc4ccccc24)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F05 compound treatment 0.1117 0.00587 0.42 0.1054 0.004 0.25 0.4697 0.9702 3025910 ChemDiv3_006451 CC(C1C(C(=O)c2ccccc2)C(=O)Oc3ccc(Br)cc13)C(=O)c4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F06 compound treatment 0.0983 -0.00753 -0.53 0.0921 -0.0093 -0.58 -0.7854 -0.9991 3119005 ChemDiv3_006452 OC(=O)CSc1ncnc2scc(c3ccc(Br)cc3)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F07 compound treatment 0.6281 0.522 36.92 0.6207 0.519 32.32 48.9599 0.9978 3119006 ChemDiv3_006453 Nc1ccccc1/N=c/2\cc(oc3ccccc23)c4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F08 compound treatment 0.1777 0.0719 5.08 0.2102 0.109 6.77 8.381 0.99 3025912 ChemDiv3_006454 Fc1ccc(Cn2cc(C(=O)c3ccccc3)c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F09 compound treatment 0.0865 -0.0193 -1.37 0.0804 -0.021 -1.31 -1.8902 -0.9998 3119007 ChemDiv3_006455 Cc1ccc(C)c(c1)S(=O)(=O)NCC(=O)Nc2nsc(n2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F10 compound treatment 0.1091 0.00327 0.23 0.0972 -0.0042 -0.26 -0.0212 -0.0607 3025914 ChemDiv3_006456 CSc1nc(C)cc(OCC(=O)N2CCCCC2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F11 compound treatment 0.1685 0.0627 4.43 0.1244 0.023 1.43 4.1449 0.8903 3119008 ChemDiv3_006457 CC(=O)Nc1sc-2c(CCc3ccccc23)c1C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F12 compound treatment 0.0881 -0.0177 -1.25 0.0878 -0.0136 -0.85 -1.4845 -0.9817 3025917 ChemDiv3_006458 Clc1ccc(cc1)N(CCOC(=O)c2cccs2)C3=NS(=O)(=O)c4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F13 compound treatment 0.0993 -0.00653 -0.46 0.1066 0.0052 0.32 -0.0973 -0.1725 3119009 ChemDiv3_006459 FC(F)(F)C1(NS(=O)(=O)c2ccccc2)OCCO1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F14 compound treatment 0.1064 5.72E-4 0.04 0.1073 0.0059 0.37 0.2884 0.7802 3119010 ChemDiv3_006460 COc1ccc(cc1)C(=O)Nc2nonc2NC(=O)c3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F15 compound treatment 0.097 -0.00883 -0.62 0.0912 -0.0102 -0.63 -0.89 -1.0 3025920 ChemDiv3_006461 COc1ccc(NC(=O)C2CCCN2c3cccc(c3)C(F)(F)F)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F16 compound treatment 0.1084 0.00257 0.18 0.1001 -0.0013 -0.08 0.0715 0.3593 3119011 ChemDiv3_006462 COc1cc2CCN(CCC(=O)N)C(C)c2cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F17 compound treatment 0.1073 0.00147 0.1 0.101 -3.97E-4 -0.02 0.0561 0.5247 3119012 ChemDiv3_006463 CCC(N)CC1(CC2CC3CC(C2)C1)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F18 compound treatment 0.2299 0.124 8.77 0.1894 0.088 5.48 10.0746 0.9743 1787529 ChemDiv3_006464 COc1ccc(OC)c(c1)c2nc(Nc3ccccc3F)sc2CC(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F19 compound treatment 0.1258 0.02 1.41 0.1142 0.0128 0.8 1.5617 0.9634 1696294 ChemDiv3_006465 CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)NC(C)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F20 compound treatment 0.1116 0.00577 0.41 0.0884 -0.013 -0.81 -0.2835 -0.313 3025978 ChemDiv3_006466 CC(C)(C)N1COc2ccc(cc2C1)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F21 compound treatment 0.107 0.00117 0.08 0.0934 -0.008 -0.5 -0.2934 -0.5814 3119013 ChemDiv3_006467 Clc1ccc(Nc2nnns2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F22 compound treatment 0.1086 0.00277 0.2 0.102 6.03E-4 0.04 0.1651 0.8276 3119014 ChemDiv3_006468 CCC(C)c1ccc(OCCCN2CCN(C)CC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F23 mock treatment 0.1055 -3.28E-4 -0.02 0.1024 0.001 0.06 0.0278 0.4167 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 F24 mock treatment 0.1216 0.0158 1.11 0.1096 0.0082 0.51 1.1493 0.9373 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G01 compound treatment 0.0901 -0.0157 -1.11 0.0898 -0.0116 -0.72 -1.2965 -0.9781 3025980 ChemDiv3_006469 Cn1nc(c2ccc(cc2)C(=O)NCC3CCCO3)c4ccccc4c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G02 compound treatment 0.1038 -0.00203 -0.14 0.0979 -0.0035 -0.22 -0.2553 -0.9795 3119015 ChemDiv3_006470 Cc1ccc(cc1)C(=O)CC(C(=O)O)n2cccn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G03 compound treatment 0.1483 0.0425 3.0 0.1355 0.0341 2.12 3.6238 0.9856 3119016 ChemDiv3_006471 C(Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G04 compound treatment 1.1621 1.06 74.66 0.6866 0.585 36.43 78.5503 0.9456 3025983 ChemDiv3_006472 CCn1c2NC3=C(C(c4ccsc4)c2c(=O)[nH]c1=O)C(=O)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G05 compound treatment 0.0844 -0.0214 -1.51 0.0807 -0.0207 -1.29 -1.9819 -0.9968 3119017 ChemDiv3_006473 CCNc1cc(nc(Oc2ccc(OCCOc3ccccc3C)nn2)n1)N(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G06 compound treatment 0.0959 -0.00993 -0.7 0.0974 -0.004 -0.25 -0.6721 -0.9027 3119018 ChemDiv3_006474 CCc1c(oc2ccc3c(C)cc(=O)oc3c12)C(C)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G07 compound treatment 0.1011 -0.00473 -0.33 0.0953 -0.0061 -0.38 -0.5047 -0.998 3025986 ChemDiv3_006475 Cc1ccnc(SCC(=O)N2N=CCC2c3ccccc3)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G08 compound treatment 0.1112 0.00537 0.38 0.1119 0.0105 0.65 0.7308 0.9666 3026041 ChemDiv3_006476 CN(C)CCNc1oc(COc2ccc(C)cc2)nc1C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G09 compound treatment 0.1522 0.0464 3.28 0.1304 0.029 1.81 3.5942 0.9605 3119019 ChemDiv3_006477 COC(=O)/C=c\1/sc2=NC(C)(C)C=C(C)n2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G10 compound treatment 0.0772 -0.0286 -2.02 0.067 -0.0344 -2.14 -2.9448 -0.9996 3026044 ChemDiv3_006478 CC(=O)NCCSc1nc(cc(c1C#N)c2ccc(F)cc2)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G11 compound treatment 0.1578 0.052 3.67 0.1579 0.0565 3.52 5.0845 0.9998 3119020 ChemDiv3_006479 FC(F)(F)c1nn(CC(=O)N(Cc2ccccc2)Cc3ccccc3)c4CCCCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G12 compound treatment 0.2289 0.123 8.7 0.251 0.15 9.31 12.7358 0.9994 3119021 ChemDiv3_006480 CC1CCCC(C)N1C(=O)Cn2cc(/C=C\3/C(=O)N(C)c4ccccc34)c5ccccc25 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G13 compound treatment 0.1936 0.0878 6.2 0.2042 0.103 6.4 8.9116 0.9999 3026047 ChemDiv3_006481 COc1ccc(cc1)c2cc(nc(SCC(=O)N(C)C3CCCCC3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G14 compound treatment 0.1051 -7.28E-4 -0.05 0.1019 5.03E-4 0.03 -0.0142 -0.2364 3119022 ChemDiv3_006482 CCc1ccc(cc1)n2cc3C(=O)CC(C)(C)Cc3c(C#N)c2=N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G15 compound treatment 0.0959 -0.00993 -0.7 0.0916 -0.0098 -0.61 -0.9274 -0.9976 3026050 ChemDiv3_006483 CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G16 compound treatment 1.7577 1.65 116.76 1.6951 1.59 99.2 152.7062 0.9967 3119023 ChemDiv3_006484 CC1(C)CC(CCc2nnc(S)[nH]2)C(=O)O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G17 compound treatment 0.1105 0.00467 0.33 0.1008 -5.97E-4 -0.04 0.2072 0.6236 3119024 ChemDiv3_006485 FC(F)(F)c1cc(nc(SCC(=O)NCc2ccncc2)n1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G18 compound treatment 0.1088 0.00297 0.21 0.0986 -0.0028 -0.17 0.0254 0.0933 3026052 ChemDiv3_006486 CCOC(=O)c1oc2ccccc2c1CN3CCN(CC3)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G19 compound treatment 0.1092 0.00337 0.24 0.0925 -0.0089 -0.55 -0.223 -0.37 3119025 ChemDiv3_006487 CC(C)CNC(=O)c1cc2NC(CC(n2n1)C(F)(F)F)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G20 compound treatment 0.1013 -0.00453 -0.32 0.0954 -0.006 -0.37 -0.4903 -0.9971 3026055 ChemDiv3_006488 Cc1cc(C)nc(SCCc2ccncc2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G21 compound treatment 0.1969 0.0911 6.44 0.1724 0.071 4.42 7.6769 0.9832 3119026 ChemDiv3_006489 COc1ccc(cc1)c2cc(nc(SCCC(=O)N(C)c3ccccc3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G22 compound treatment 0.113 0.00717 0.51 0.1051 0.0037 0.23 0.5214 0.9364 3026105 ChemDiv3_006490 O=C(C1CCCCC1)n2nc3-c4ccccc4C(=O)c5cccc2c35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G23 mock treatment 0.1027 -0.00313 -0.22 0.0899 -0.0115 -0.72 -0.6624 -0.8843 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 G24 mock treatment 0.1076 0.00177 0.13 0.0955 -0.0059 -0.37 -0.171 -0.4409 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H01 compound treatment 0.1031 -0.00273 -0.19 0.0926 -0.0088 -0.55 -0.5235 -0.9018 3119150 ChemDiv3_006491 CSc1nc(nn1S(=O)(=O)c2ccc(Cl)cc2)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H02 compound treatment 0.1049 -9.28E-4 -0.07 0.104 0.0026 0.16 0.0682 0.3901 3119151 ChemDiv3_006492 CCc1cccc2c(/C=C\3/C(=O)N(C)c4ccccc34)cn(CC(=O)NC5CCCC5)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H03 compound treatment 0.1913 0.0855 6.04 0.1843 0.0829 5.16 7.9208 0.9969 3026108 ChemDiv3_006493 O=C(CSC1=NCCS1)N2CCN(CC2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H04 compound treatment 0.096 -0.00983 -0.69 0.0941 -0.0073 -0.45 -0.8124 -0.9788 3026109 ChemDiv3_006494 CC(CN(C)Cc1ccccc1)OC(=O)c2cc3ccccc3o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H05 compound treatment 0.0814 -0.0244 -1.73 0.1071 0.0057 0.35 -0.9699 -0.5502 3119152 ChemDiv3_006495 CC1(C2c3cc(Br)ccc3OC(=O)C21C(=O)N4CCCCC4)C(=O)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H06 compound treatment 0.0978 -0.00803 -0.57 0.11 0.0086 0.54 -0.0226 -0.029 1700700 ChemDiv3_006496 CC(C(=O)O)n1cnc2scc(c3ccc(Cl)cc3)c2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H07 compound treatment 1.3755 1.27 89.75 1.155 1.05 65.58 109.832 0.9881 3119153 ChemDiv3_006497 Cc1cc2c3c(C)n(C4CCCCC4)c(C)c3c(C)nn2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H08 compound treatment 0.1864 0.0806 5.7 0.2126 0.111 6.92 8.9215 0.9953 3119154 ChemDiv3_006498 O=C(c1cn(CCCOc2ccccc2)c3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H09 compound treatment 0.1428 0.037 2.61 0.1363 0.0349 2.17 3.3841 0.9958 3026112 ChemDiv3_006499 CCC(C)c1ccc(OCC(=O)Nc2cccc(c3nc4ncccc4o3)c2C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H10 compound treatment 0.0867 -0.0191 -1.35 0.0834 -0.018 -1.12 -1.7481 -0.9956 3119155 ChemDiv3_006500 COc1ccc(cc1OC)c2nc3ccccc3n2C(=O)c4ccccc4C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H11 compound treatment 0.1246 0.0188 1.33 0.1122 0.0108 0.67 1.4137 0.9504 3119156 ChemDiv3_006501 Cn1cc(C2CC(=O)N(C2=O)c3ccc(Br)cc3)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H12 compound treatment 0.0937 -0.0121 -0.86 0.0929 -0.0085 -0.53 -0.9801 -0.9731 3026114 ChemDiv3_006502 FC(F)(F)c1cccc(c1)c2ccc(o2)c3nn4c(nnc4s3)c5ccco5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H13 compound treatment 0.0991 -0.00673 -0.48 0.0924 -0.009 -0.56 -0.7323 -0.9967 3119157 ChemDiv3_006503 COC(=O)c1ccc(NC(=O)NC(=O)C(F)(F)F)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H14 compound treatment 0.1358 0.03 2.12 0.159 0.0576 3.59 4.0333 0.9685 3026116 ChemDiv3_006504 Clc1cccc(Cl)c1COC(=O)CCc2c[nH]c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H15 compound treatment 0.1046 -0.00123 -0.09 0.0895 -0.0119 -0.74 -0.585 -0.7846 3119158 ChemDiv3_006505 Cc1cc(C)c(N2CCCC2C(=O)Nc3cccc(c3)C(F)(F)F)c(C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H16 compound treatment 0.1042 -0.00163 -0.12 0.0946 -0.0068 -0.42 -0.3805 -0.8679 1253000 ChemDiv3_006506 OC(=O)Cn1cnc(c1)c2ccc(Br)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H17 compound treatment 0.1153 0.00947 0.67 0.1045 0.0031 0.19 0.61 0.8754 3119159 ChemDiv3_006507 CC(C)(CN)C1(CC2CC3CC(C2)C1)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H18 compound treatment 0.5334 0.428 30.22 0.4353 0.334 20.78 36.0666 0.9833 3026118 ChemDiv3_006508 COc1ccc2-c3nc(NC(=O)c4ccc(OC)c(Br)c4)sc3Cc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H19 compound treatment 0.1455 0.0397 2.8 0.1433 0.0419 2.61 3.8271 0.9993 3119160 ChemDiv3_006509 CCCn1c2ccccc2c3nnc(SC(CC)C(=O)Nc4nc(C)c(s4)C(=O)OCC)nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H20 compound treatment 0.1201 0.0143 1.01 0.1063 0.0049 0.31 0.9291 0.8816 3119161 ChemDiv3_006510 CC(=O)Nc1ccc(cc1)N2COc3ccc(NC(=O)C)cc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H21 compound treatment 0.1098 0.00397 0.28 0.0924 -0.009 -0.56 -0.1975 -0.3152 3026188 ChemDiv3_006511 Cc1ccc(Nc2nnns2)cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H22 compound treatment 0.1097 0.00387 0.27 0.0984 -0.003 -0.19 0.0616 0.1861 3026189 ChemDiv3_006512 Cc1ccc(OCCn2ncc3ccccc3c2=O)c(C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H23 mock treatment 0.0981 -0.00773 -0.55 0.0862 -0.0152 -0.95 -1.0551 -0.966 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 H24 mock treatment 0.0958 -0.01 -0.71 0.0898 -0.0116 -0.72 -1.0116 -1.0 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I01 compound treatment 0.1029 -0.00293 -0.21 0.0891 -0.0123 -0.77 -0.6876 -0.8672 3119162 ChemDiv3_006513 CC1CCN(CC1)C(=O)c2ccc(cc2)c3nn(C)c(=O)c4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I02 compound treatment 0.1023 -0.00353 -0.25 0.104 0.0026 0.16 -0.0618 -0.2077 3026192 ChemDiv3_006514 COc1ccc(cc1)c2c(C#N)c(SCC(=O)c3ccccc3)nc4CC(C)(C)CC(=O)c24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I03 compound treatment 0.2072 0.101 7.17 0.1987 0.0973 6.06 9.3493 0.9965 3119163 ChemDiv3_006515 CCCn1c2ccc(CC)cc2c3nc4ccccc4nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I04 compound treatment 0.1042 -0.00163 -0.12 0.1093 0.0079 0.49 0.2665 0.5274 3119164 ChemDiv3_006516 CCC(=O)c1ccc(N2CCN(CC2)C(=O)c3ccco3)c(F)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I05 compound treatment 0.1071 0.00127 0.09 0.1041 0.0027 0.17 0.1825 0.9569 3026195 ChemDiv3_006517 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4ccc5ncccc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I06 compound treatment 0.0993 -0.00653 -0.46 0.1244 0.023 1.43 0.6862 0.4561 3119165 ChemDiv3_006518 CC(Nc1oc(COc2ccccc2C)nc1C#N)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I07 compound treatment 0.1152 0.00937 0.66 0.0965 -0.0049 -0.3 0.2529 0.3468 3119166 ChemDiv3_006519 O=C(NCc1ccccc1)C2CC(=O)NC(=N2)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I08 compound treatment 0.1138 0.00797 0.56 0.1019 5.03E-4 0.03 0.4206 0.7453 3026198 ChemDiv3_006520 COc1ccc(OCc2nc(C#N)c(o2)N3CCOCC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I09 compound treatment 0.1035 -0.00233 -0.16 0.1051 0.0037 0.23 0.0466 0.1646 3119167 ChemDiv3_006521 Cc1nc(NC2=NCN(Cc3ccccc3)CN2)nc4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I10 compound treatment 0.1101 0.00427 0.3 0.1023 9.03E-4 0.06 0.2533 0.8246 3026200 ChemDiv3_006522 CC(C)Cn1c(=O)oc2ccc(C)cc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I11 compound treatment 0.0956 -0.0102 -0.72 0.0936 -0.0078 -0.49 -0.8544 -0.9812 3119168 ChemDiv3_006523 CN(C(=O)Cn1nc(c2CCCCc21)C(F)(F)F)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I12 compound treatment 0.2218 0.116 8.2 0.2211 0.12 7.45 11.0649 0.9989 3026203 ChemDiv3_006524 CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c4ccccc24)/c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I13 compound treatment 0.116 0.0102 0.72 0.1169 0.0155 0.96 1.1907 0.9895 3119169 ChemDiv3_006525 COc1ccc(cc1)c2cc(nc(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I14 compound treatment 0.9763 0.87 61.53 0.6576 0.556 34.62 67.9874 0.963 3026268 ChemDiv3_006526 Cc1[nH]c2ccccc2c1Cc3n[nH]c(=S)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I15 compound treatment 0.1092 0.00337 0.24 0.1069 0.0055 0.34 0.4107 0.9843 3119170 ChemDiv3_006527 CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)Nc3cc(C)on3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I16 compound treatment 0.1233 0.0175 1.23 0.1273 0.0259 1.61 2.0133 0.9913 3119171 ChemDiv3_006528 CC(CC1CC(C)(C)OC1=O)c2nnc(S)[nH]2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I17 compound treatment 0.0805 -0.0253 -1.79 0.0846 -0.0168 -1.05 -2.0052 -0.9672 3026271 ChemDiv3_006529 FC(F)(F)c1cc(nc(SCC(=O)N2CCSCC2)n1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I18 compound treatment 0.1108 0.00497 0.35 0.1203 0.0189 1.18 1.0805 0.8799 3119172 ChemDiv3_006530 OC(=O)c1oc2ccc(Br)cc2c1n3cccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I19 compound treatment 0.1254 0.0196 1.38 0.1106 0.0092 0.57 1.3833 0.9238 3119173 ChemDiv3_006531 FC(F)(F)C1CC(Nc2cc(nn12)C(=O)NCc3ccncc3)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I20 compound treatment 0.1133 0.00747 0.53 0.1174 0.016 1.0 1.0778 0.956 3026273 ChemDiv3_006532 COc1ccc2oc(C(=O)CCC(=O)O)c(N)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I21 compound treatment 0.1658 0.06 4.24 0.228 0.127 7.88 8.5697 0.9577 3119174 ChemDiv3_006533 COc1ccc(cc1)c2cc(nc(SCCC(=O)Nc3ccccc3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I22 compound treatment 0.1176 0.0118 0.83 0.1131 0.0117 0.73 1.1035 0.9978 3026275 ChemDiv3_006534 CN(C)CCN1C(=O)C(=C(C(=O)c2ccc(C)cc2)C13C(=O)N(C)c4ccccc43)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I23 mock treatment 0.1113 0.00547 0.39 0.1006 -7.97E-4 -0.05 0.2384 0.6114 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 I24 mock treatment 0.1064 5.72E-4 0.04 0.1033 0.0019 0.12 0.1123 0.8976 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J01 compound treatment 0.1114 0.00557 0.39 0.0936 -0.0078 -0.49 -0.0647 -0.1035 3119175 ChemDiv3_006535 CCS(=O)(=O)n1nc(nc1SC)c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J02 compound treatment 0.6464 0.541 38.21 0.661 0.56 34.83 51.6483 0.9989 3026278 ChemDiv3_006536 CN1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)/c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J03 compound treatment 0.1051 -7.28E-4 -0.05 0.1128 0.0114 0.71 0.4655 0.6541 3119176 ChemDiv3_006537 CC(Nc1nc(nc2ccccc12)N3CCNCC3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J04 compound treatment 0.106 1.72E-4 0.01 0.1028 0.0014 0.09 0.0704 0.7978 3119177 ChemDiv3_006538 CC(CN(C)Cc1ccccc1)OC(=O)C2COc3ccccc3O2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J05 compound treatment 0.0958 -0.01 -0.71 0.1047 0.0033 0.21 -0.3558 -0.4821 3026280 ChemDiv3_006539 OC1(C(OC(=O)C21CCCCC2)c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J06 compound treatment 0.0837 -0.0221 -1.56 0.0853 -0.0161 -1.0 -1.8145 -0.9768 3119178 ChemDiv3_006540 Cc1ccc(OCCn2cc(/C=C\3/C(=O)Nc4cc(Cl)ccc34)c5ccccc25)cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J07 compound treatment 1.4313 1.33 93.69 1.5083 1.41 87.57 128.1707 0.9994 3026350 ChemDiv3_006541 CCOc1ccc(cc1)C2C(=C(N)Oc3c2ccc(=O)c4c(C)oc(C)c34)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J08 compound treatment 0.0989 -0.00693 -0.49 0.1116 0.0102 0.64 0.1028 0.1282 3119295 ChemDiv3_006542 CC1CCCCN1C(=O)Cn2cc(C(=O)c3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J09 compound treatment 0.1058 -2.81E-5 0.0 0.1107 0.0093 0.58 0.4081 0.7047 3026352 ChemDiv3_006543 COc1ccc(C[N+](C)(C)C2CCCCC2)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J10 compound treatment 0.1545 0.0487 3.44 0.1619 0.0605 3.77 5.0956 0.999 3119296 ChemDiv3_006544 Cc1ccc(Cn2c(nc3ccccc23)C4CN(C(=O)C4)c5ccccc5)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J11 compound treatment 0.1105 0.00467 0.33 0.1028 0.0014 0.09 0.2953 0.8644 1183983 ChemDiv3_006545 CC1(CN2CC3(C)CN(C1)C2c4ccccc4)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J12 compound treatment 0.1339 0.0281 1.98 0.1585 0.0571 3.55 3.9164 0.9621 3119297 ChemDiv3_006546 Clc1ccc(cc1)S(=O)(=O)NC2CCCCC2SC3=NCCS3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J13 compound treatment 0.1084 0.00257 0.18 0.1029 0.0015 0.09 0.1947 0.9523 3119298 ChemDiv3_006547 CC(C)C1CCC(C)CC1OC(=O)NC(=O)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J14 compound treatment 0.1102 0.00437 0.31 0.119 0.0176 1.1 0.9933 0.8725 3026356 ChemDiv3_006548 CCc1ccc(cc1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5ccccn5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J15 compound treatment 0.1452 0.0394 2.78 0.1259 0.0245 1.53 3.0463 0.9599 1556642 ChemDiv3_006549 OC(=O)CCC(=O)N1CCN(CC1)c2nc(c3ccccc3)c4cc(Br)ccc4n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J16 compound treatment 0.0909 -0.0149 -1.06 0.0967 -0.0047 -0.29 -0.9528 -0.8702 3026357 ChemDiv3_006550 CCCN(CCC)Cc1c(nnn1c2nonc2N)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J17 compound treatment 0.1175 0.0117 0.83 0.1288 0.0274 1.71 1.7895 0.9444 1720359 ChemDiv3_006551 Cc1c(CCNS(=O)(=O)c2ccc(Br)cc2)c3ccccc3n1Cc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J18 compound treatment 0.091 -0.0148 -1.05 0.0981 -0.0033 -0.21 -0.8862 -0.8298 3119299 ChemDiv3_006552 COc1ccc2-c3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3CCc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J19 compound treatment 0.1162 0.0104 0.73 0.1041 0.0027 0.17 0.6374 0.8474 3026360 ChemDiv3_006553 Cc1c(NC(=O)CSc2ccccn2)c(=O)n(c3ccccc3)n1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J20 compound treatment 0.0851 -0.0207 -1.47 0.0898 -0.0116 -0.72 -1.5464 -0.9468 1032134 ChemDiv3_006554 Brc1ccc2OCN(Cc2c1)C3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J21 compound treatment 1.1716 1.07 75.33 0.7801 0.679 42.25 83.1404 0.9626 1787632 ChemDiv3_006555 Cc1ccc(cc1)c2nc(Nc3ccc(C)c(Cl)c3)sc2CC(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J22 compound treatment 0.1002 -0.00563 -0.4 0.0959 -0.0055 -0.34 -0.5232 -0.9972 3025861 ChemDiv3_006556 CC1CCN(CCCOc2c(C)cccc2CC=C)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J23 mock treatment 0.1074 0.00157 0.11 0.1097 0.0083 0.52 0.444 0.8399 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 J24 mock treatment 0.1075 0.00167 0.12 0.0958 -0.0056 -0.35 -0.1628 -0.4425 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K01 compound treatment 0.1011 -0.00473 -0.33 0.0909 -0.0105 -0.65 -0.6983 -0.9515 3119300 ChemDiv3_006557 CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K02 compound treatment 0.1043 -0.00153 -0.11 0.1181 0.0167 1.04 0.6588 0.6303 3025864 ChemDiv3_006558 CCc1c(C#N)c(SCC(=O)c2ccc3OCOc3c2)nc4CC(C)(C)CC(=O)c14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K03 compound treatment 0.1123 0.00647 0.46 0.1149 0.0135 0.84 0.9178 0.9591 3119301 ChemDiv3_006559 COc1ccc(CC(=O)n2nc(C)cc2C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K04 compound treatment 0.1977 0.0919 6.49 0.237 0.136 8.44 10.5602 0.9916 3119302 ChemDiv3_006560 COc1ccc(NC(=O)C(C)Oc2ccc3c(C)c(CCC(C)C)c(=O)oc3c2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K05 compound treatment 0.096 -0.00983 -0.69 0.0965 -0.0049 -0.3 -0.7067 -0.9316 3025867 ChemDiv3_006561 Cc1ccc(cc1)S(=O)(=O)/N=C(/Nc2nc(C)cc(C)n2)\N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K06 compound treatment 0.1011 -0.00473 -0.33 0.1022 8.03E-4 0.05 -0.201 -0.5947 3119303 ChemDiv3_006562 Fc1ccccc1OCc2nc(C#N)c(NCC=C)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K07 compound treatment 0.097 -0.00883 -0.62 0.0952 -0.0062 -0.39 -0.714 -0.9733 3119304 ChemDiv3_006563 C(N1CNC(=NC1)Nc2nc3ccccc3o2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K08 compound treatment 0.1709 0.0651 4.6 0.1892 0.0878 5.47 7.1169 0.9963 3025924 ChemDiv3_006564 Cc1cccc(OCc2nc(C#N)c(NCCc3ccccc3)o2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K09 compound treatment 0.1033 -0.00253 -0.18 0.0988 -0.0026 -0.16 -0.2407 -0.9987 3119305 ChemDiv3_006565 COC(=O)CC1N(CCNC1=O)C(=O)Nc2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K10 compound treatment 0.1208 0.015 1.06 0.105 0.0036 0.22 0.9069 0.8383 3119306 ChemDiv3_006566 CCOC(=O)Cn1c(=O)oc2ccc(C)cc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K11 compound treatment 0.131 0.0252 1.78 0.1182 0.0168 1.05 1.9977 0.9679 3025928 ChemDiv3_006567 COc1cccc(c1)c2cc(n3ncc(C(=O)N(C)CCc4ccccn4)c3n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K12 compound treatment 0.9557 0.85 60.07 0.8331 0.732 45.54 74.6821 0.9907 3119307 ChemDiv3_006568 COc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nnc(S)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K13 compound treatment 0.1061 2.72E-4 0.02 0.1014 3.23E-6 0.0 0.0137 0.7145 3119308 ChemDiv3_006569 CC(C)NC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K14 compound treatment 0.7943 0.688 48.66 0.3236 0.222 13.83 44.1905 0.8735 3025932 ChemDiv3_006570 Cc1[nH]c2ccccc2c1Cc3nnc(SCC=C)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K15 compound treatment 0.0973 -0.00853 -0.6 0.0897 -0.0117 -0.73 -0.9411 -0.9956 3119309 ChemDiv3_006571 CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K16 compound treatment 0.1132 0.00737 0.52 0.1168 0.0154 0.96 1.0464 0.9589 3025934 ChemDiv3_006572 CC1CC(CCC(=O)Nc2ccc(cc2)S(=O)(=O)N)C(=O)O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K17 compound treatment 0.1759 0.0701 4.95 0.1139 0.0125 0.78 4.0526 0.8083 3119310 ChemDiv3_006573 NC(=O)c1c(NC(=O)CSc2nc(cc(n2)C(F)(F)F)c3cccs3)sc4CCCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K18 compound treatment 0.1216 0.0158 1.11 0.1137 0.0123 0.77 1.3298 0.9832 3025938 ChemDiv3_006574 COC(=O)CCC(=O)c1oc2ccc(OC)cc2c1N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K19 compound treatment 0.0975 -0.00833 -0.59 0.0938 -0.0076 -0.47 -0.7506 -0.9941 3119311 ChemDiv3_006575 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K20 compound treatment 1.119 1.01 71.62 1.1743 1.07 66.78 97.8613 0.9994 3025991 ChemDiv3_006576 CCOC(=O)c1c(CSC(=N)N)n(c2ccccc2)c3cc(Br)c(OC(=O)C)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K21 compound treatment 0.1033 -0.00253 -0.18 0.0963 -0.0051 -0.32 -0.3507 -0.9631 3119312 ChemDiv3_006577 CCN1C(=O)c2ccc(cc2C1=O)c3nc4cc(Cl)ccc4c(=O)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K22 compound treatment 0.1386 0.0328 2.32 0.1119 0.0105 0.65 2.1003 0.8726 3025994 ChemDiv3_006578 COCCN1C(=O)C(=C(C(=O)c2ccccc2)C13C(=O)N(CC=C)c4ccccc43)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K23 mock treatment 0.1089 0.00307 0.22 0.1065 0.0051 0.32 0.3781 0.9828 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 K24 mock treatment 0.1156 0.00977 0.69 0.101 -3.97E-4 -0.02 0.4709 0.6814 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L01 compound treatment 0.1039 -0.00193 -0.14 0.0982 -0.0032 -0.2 -0.2371 -0.983 3119313 ChemDiv3_006579 Nc1nc(nn1S(=O)(=O)c2ccc(Cl)cc2)C(=O)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L02 compound treatment 0.1022 -0.00363 -0.26 0.132 0.0306 1.9 1.1656 0.6064 3119314 ChemDiv3_006580 CCn1cc(/C=C\2/C(=O)N(c3ccccc23)c4ccccc4)c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L03 compound treatment 0.1176 0.0118 0.83 0.1154 0.014 0.87 1.2047 0.9997 3025997 ChemDiv3_006581 OC1=NC(Nc2sc3CCCCc3c12)c4ccccc4Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L04 compound treatment 0.1012 -0.00463 -0.33 0.1136 0.0122 0.76 0.3058 0.3697 3025999 ChemDiv3_006582 OC(=O)CCNC1=NC(=O)CS1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L05 compound treatment 0.0978 -0.00803 -0.57 0.0922 -0.0092 -0.57 -0.806 -1.0 3119315 ChemDiv3_006583 O=C1N(NC(c2ccco2)C31CCCCC3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L06 compound treatment 0.0866 -0.0192 -1.36 0.0961 -0.0053 -0.33 -1.1942 -0.8539 3119316 ChemDiv3_006584 O=C(Cn1cc(C(=O)C2CC2)c3ccccc13)NCc4cccs4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L07 compound treatment 1.2804 1.17 83.02 1.3276 1.23 76.32 112.6754 0.9991 3026002 ChemDiv3_006585 Cc1cc2c3c(C)n(Cc4ccccc4)c(C)c3c(C)nn2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L08 compound treatment 0.1052 -6.28E-4 -0.04 0.1039 0.0025 0.16 0.0788 0.4863 3119317 ChemDiv3_006586 COc1ccc(OCc2nnc3SCC(=Nn23)c4ccc(Br)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L09 compound treatment 0.1107 0.00487 0.34 0.1165 0.0151 0.94 0.9082 0.9072 1874485 ChemDiv3_006587 Cc1ccc(cc1)S(=O)(=O)N2CCCC3(CCCCC3)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L10 compound treatment 0.0923 -0.0135 -0.96 0.0862 -0.0152 -0.95 -1.345 -1.0 3119318 ChemDiv3_006588 O=C(N1CCC(CC1)N(CCc2ccccc2)Cc3ccccc3)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L11 compound treatment 0.1113 0.00547 0.39 0.0984 -0.003 -0.19 0.1416 0.3297 3026058 ChemDiv3_006589 Cc1ccc(cc1)S(=O)(=O)N2CC3(C)CN(CC(C)(C2)C3)S(=O)(=O)c4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L12 compound treatment 0.1402 0.0344 2.43 0.1531 0.0517 3.22 3.9936 0.9904 3119319 ChemDiv3_006590 Clc1ccc(cc1)S(=O)(=O)NC2CCCCC2Sc3nc4ccccc4o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L13 compound treatment 0.1385 0.0327 2.31 0.1537 0.0523 3.26 3.935 0.9859 3119320 ChemDiv3_006591 OC(CSc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L14 compound treatment 0.1221 0.0163 1.15 0.0989 -0.0025 -0.16 0.7034 0.6061 3026062 ChemDiv3_006592 Fc1ccccc1c2n[nH]c(=S)n2CCCN3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L15 compound treatment 0.1037 -0.00213 -0.15 0.0967 -0.0047 -0.29 -0.3131 -0.9523 3026063 ChemDiv3_006593 Clc1ccc2c(c1)c(nc3nncn32)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L16 compound treatment 0.0987 -0.00713 -0.5 0.0988 -0.0026 -0.16 -0.4706 -0.8893 3119449 ChemDiv3_006594 CCOC(=O)c1nnn(c2nonc2N)c1c3cccc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L17 compound treatment 0.1508 0.045 3.18 0.1277 0.0263 1.64 3.4054 0.9524 3026067 ChemDiv3_006595 OC1=NN(CC1)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L18 compound treatment 0.1003 -0.00553 -0.39 0.0823 -0.0191 -1.19 -1.1168 -0.8926 3119450 ChemDiv3_006596 COc1ccc2CCc3sc(NC(=O)c4ccccc4Br)nc3-c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L19 compound treatment 0.1083 0.00247 0.17 0.1066 0.0052 0.32 0.3526 0.9581 3119451 ChemDiv3_006597 Cc1ccc(cc1)S(=O)(=O)/N=C\2/S\C(=C/c3ccc4ccccc4n3)\C(=O)N2CC=C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L20 compound treatment 0.3471 0.241 17.05 0.1984 0.097 6.04 16.3285 0.9026 3026070 ChemDiv3_006598 CC(=O)Nc1ccc(cc1)N2COc3ccc(Cl)cc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L21 compound treatment 1.229 1.12 79.39 1.0223 0.921 57.32 96.6692 0.9872 3119452 ChemDiv3_006599 Cc1ccc(cc1)c2nc(Nc3cccc(c3)C(F)(F)F)sc2CC(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L22 compound treatment 0.1011 -0.00473 -0.33 0.0972 -0.0042 -0.26 -0.421 -0.9926 3027037 ChemDiv3_006600 CC1CCN(CCCOc2ccc(Br)cc2C)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L23 mock treatment 0.1064 5.72E-4 0.04 0.0978 -0.0036 -0.22 -0.1297 -0.5702 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 L24 mock treatment 0.1022 -0.00363 -0.26 0.1184 0.017 1.06 0.567 0.5207 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M01 compound treatment 0.0857 -0.0201 -1.42 0.0789 -0.0225 -1.4 -1.9962 -1.0 3027038 ChemDiv3_006601 O=C(Nc1ccccc1)N2CCN(CC2)c3nnc(c4ccccc4)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M02 compound treatment 0.0935 -0.0123 -0.87 0.0972 -0.0042 -0.26 -0.8009 -0.8804 3027039 ChemDiv3_006602 C(Sc1nnc2ccccn12)c3ccc4OCCOc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M03 compound treatment 0.0914 -0.0144 -1.02 0.0971 -0.0043 -0.27 -0.9102 -0.8633 3027040 ChemDiv3_006603 NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M04 compound treatment 0.0877 -0.0181 -1.28 0.0924 -0.009 -0.56 -1.302 -0.9311 1240987 ChemDiv3_006604 CCc1cc2c(C)cc(=O)oc2c(CC=C)c1O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M05 compound treatment 0.0914 -0.0144 -1.02 0.1014 3.23E-6 0.0 -0.721 -0.707 3027041 ChemDiv3_006605 Cc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M06 compound treatment 0.0879 -0.0179 -1.27 0.0937 -0.0077 -0.48 -1.2348 -0.9115 3027042 ChemDiv3_006606 COc1ccccc1OCc2nc(C#N)c(o2)N3CC(C)CC(C)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M07 compound treatment 0.0925 -0.0133 -0.94 0.0869 -0.0145 -0.9 -1.3042 -0.9998 3119453 ChemDiv3_006607 C(N1CNC(=NC1)Nc2nc3ccccc3s2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M08 compound treatment 0.1691 0.0633 4.47 0.1833 0.0819 5.1 6.7672 0.9979 3119454 ChemDiv3_006608 Clc1ccc(OCc2nc(C#N)c(NCCc3ccccc3)o2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M09 compound treatment 0.0992 -0.00663 -0.47 0.1004 -9.97E-4 -0.06 -0.3752 -0.7938 3027043 ChemDiv3_006609 COC(=O)CC1N(CCNC1=O)C(=O)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M10 compound treatment 0.0969 -0.00893 -0.63 0.0909 -0.0105 -0.65 -0.9082 -0.9998 3119455 ChemDiv3_006610 Cc1cccc(c1)N(C2CS(=O)(=O)C=C2)S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M11 compound treatment 0.0895 -0.0163 -1.15 0.0862 -0.0152 -0.95 -1.485 -0.9951 3027044 ChemDiv3_006611 NC(=O)CSc1nc(c2CCc3ccccc3-c2n1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M12 compound treatment 0.1028 -0.00303 -0.21 0.0904 -0.011 -0.68 -0.6354 -0.8859 3119456 ChemDiv3_006612 Cc1ccc(cc1)C(=O)NCC2OCCc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M13 compound treatment 0.1474 0.0416 2.94 0.1299 0.0285 1.77 3.3323 0.9708 3119457 ChemDiv3_006613 CC(C)CNC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M14 compound treatment 0.1002 -0.00563 -0.4 0.0903 -0.0111 -0.69 -0.7697 -0.9657 3027045 ChemDiv3_006614 CCOC(=O)c1ccc(cc1)N2C(=O)C(C)C(Cc3cc(C)cc(C)c3)C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M15 compound treatment 0.113 0.00717 0.51 0.1109 0.0095 0.59 0.7767 0.997 3119458 ChemDiv3_006615 CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)NCc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M16 compound treatment 0.1072 0.00137 0.1 0.0944 -0.007 -0.44 -0.2394 -0.5365 3027046 ChemDiv3_006616 Oc1ccc(Br)cc1C(CC(=O)NCCCN2CCOCC2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M17 compound treatment 0.1275 0.0217 1.53 0.1424 0.041 2.55 2.8879 0.9702 3119459 ChemDiv3_006617 FC(F)(F)c1cc(nc(SCC(=O)N(Cc2ccccc2)Cc3ccccc3)n1)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M18 compound treatment 0.1215 0.0157 1.11 0.1047 0.0033 0.21 0.9287 0.8243 3027047 ChemDiv3_006618 Cc1nc(SCCC(=O)O)c2oc3ccccc3c2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M19 compound treatment 0.0892 -0.0166 -1.18 0.094 -0.0074 -0.46 -1.1566 -0.9163 3119460 ChemDiv3_006619 COc1ccc(cc1OC)c2cc(nc(SCC(=O)Nc3cn(C)nc3C)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M20 compound treatment 0.1509 0.0451 3.19 0.138 0.0366 2.28 3.8638 0.9865 3119461 ChemDiv3_006620 CCOC(=O)c1c(CSc2nc3ccccc3[nH]2)n(c4ccccc4)c5ccc(OC(=O)C)cc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M21 compound treatment 0.1063 4.72E-4 0.03 0.104 0.0026 0.16 0.1382 0.8352 3027048 ChemDiv3_006621 Clc1ccc(CC(=O)NC2=NCCS2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M22 compound treatment 0.1228 0.017 1.2 0.1136 0.0122 0.76 1.3854 0.9757 3119462 ChemDiv3_006622 CN1C(=O)C2(N(CC3CCCO3)C(=O)C(=C2C(=O)c4ccc(OCC=C)cc4)O)c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M23 mock treatment 0.0979 -0.00793 -0.56 0.1076 0.0062 0.39 -0.1232 -0.1811 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 M24 mock treatment 0.1004 -0.00543 -0.38 0.1087 0.0073 0.45 0.0501 0.0843 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N01 compound treatment 0.0905 -0.0153 -1.08 0.084 -0.0174 -1.08 -1.5318 -1.0 3027049 ChemDiv3_006623 COc1ccc(CNc2nc(N)n(n2)c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N02 compound treatment 0.4113 0.305 21.59 0.3612 0.26 16.17 26.7026 0.9899 3119463 ChemDiv3_006624 COCCn1c(C)cc(/C=C\2/C(=O)N(c3ccccc23)c4ccccc4)c1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N03 compound treatment 0.2378 0.132 9.33 0.1391 0.0377 2.35 8.2555 0.8583 3027050 ChemDiv3_006625 CCOC(=O)N1CCc2c(C1)sc3NC(N=C(O)c23)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N04 compound treatment 0.1223 0.0165 1.16 0.1076 0.0062 0.39 1.0963 0.8937 3119464 ChemDiv3_006626 COC(=O)c1ccc(cc1)n2nnnc2SCCCC(=O)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N05 compound treatment 0.1087 0.00287 0.2 0.1041 0.0027 0.17 0.2625 0.9957 3027051 ChemDiv3_006627 COC(=O)CNc1c(F)c(F)nc(F)c1F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N06 compound treatment 0.1793 0.0735 5.19 0.2104 0.109 6.78 8.4698 0.9913 3119465 ChemDiv3_006628 Cc1ccccc1OCCCn2cc(C(=O)C3CC3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N07 compound treatment 1.5716 1.47 103.61 0.7928 0.691 43.04 103.6918 0.9243 3027052 ChemDiv3_006629 Cc1ccc(cc1)c2nn(CCC(=O)O)cc2/C=C/3\SC(=N)NC3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N08 compound treatment 0.087 -0.0188 -1.33 0.0878 -0.0136 -0.85 -1.5395 -0.9761 3119466 ChemDiv3_006630 Cc1ccc2n(CC(O)CNCc3ccccc3)c4CCCCc4c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N09 compound treatment 0.0978 -0.00803 -0.57 0.1018 4.03E-4 0.03 -0.3835 -0.6752 1369071 ChemDiv3_006631 Cc1cc(NC(=O)C2COc3ccccc3O2)no1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N10 compound treatment 0.0896 -0.0162 -1.15 0.0898 -0.0116 -0.72 -1.3215 -0.9751 3027053 ChemDiv3_006632 COc1ccc(CN2CCC(CC2)N(C)Cc3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N11 compound treatment 0.1125 0.00667 0.47 0.1097 0.0083 0.52 0.6989 0.999 3119467 ChemDiv3_006633 FC(F)(F)C1(NC(=O)Sc2ccccc2)Oc3ccccc3O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N12 compound treatment 0.0893 -0.0165 -1.17 0.0948 -0.0066 -0.41 -1.1164 -0.9016 3119468 ChemDiv3_006634 Cc1cc(C)n2c(SC(CNS(=O)(=O)c3ccccc3)c4ccccc4)nnc2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N13 compound treatment 0.1381 0.0323 2.28 0.1108 0.0094 0.59 2.0269 0.8607 3027054 ChemDiv3_006635 CN1C(=O)CN(C2CCCCC2)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N14 compound treatment 0.102 -0.00383 -0.27 0.0981 -0.0033 -0.21 -0.3364 -0.9907 3027055 ChemDiv3_006636 CCCCc1c(C)nc(SCC(=O)O)nc1O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N15 compound treatment 1.6052 1.5 105.98 1.7718 1.67 103.97 148.4599 1.0 3119469 ChemDiv3_006637 CN(C)/C=C/C=C/1\CCc2ccccc2C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N16 compound treatment 0.0817 -0.0241 -1.71 0.0898 -0.0116 -0.72 -1.7164 -0.9268 3027056 ChemDiv3_006638 COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N17 compound treatment 0.1693 0.0635 4.49 0.1001 -0.0013 -0.08 3.1153 0.6943 3119470 ChemDiv3_006639 CC1CN(N=C1O)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N18 compound treatment 0.0907 -0.0151 -1.07 0.0873 -0.0141 -0.88 -1.3766 -0.9952 3119471 ChemDiv3_006640 CC(=O)Nc1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N19 compound treatment 0.0872 -0.0186 -1.32 0.0894 -0.012 -0.75 -1.4591 -0.9639 3027057 ChemDiv3_006641 Cc1oc2ccccc2c1c3csc(n3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N20 compound treatment 1.7701 1.66 117.64 1.9099 1.81 112.57 162.78 0.9998 3119472 ChemDiv3_006642 COc1ccc2cc(sc(=O)c2c1OC)C(=O)N3CCCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N21 compound treatment 0.1791 0.0733 5.18 0.1643 0.0629 3.92 6.4308 0.9905 3027058 ChemDiv3_006643 COC(=O)c1cn(CCOc2ccccc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N22 compound treatment 0.0909 -0.0149 -1.06 0.0919 -0.0095 -0.59 -1.1641 -0.9625 3119473 ChemDiv3_006644 CC(C)c1ccc(C)cc1OCCN2CC(C)CC(C)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N23 mock treatment 0.1017 -0.00413 -0.29 0.1027 0.0013 0.08 -0.149 -0.4919 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 N24 mock treatment 0.101 -0.00483 -0.34 0.0935 -0.0079 -0.49 -0.5889 -0.9841 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O01 compound treatment 0.0901 -0.0157 -1.11 0.0898 -0.0116 -0.72 -1.2965 -0.9781 3119474 ChemDiv3_006645 O=C(C1CCCCC1)N2CCN(CC2)c3nnc(c4ccccc4)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O02 compound treatment 0.1023 -0.00353 -0.25 0.1036 0.0022 0.14 -0.0794 -0.2789 3027059 ChemDiv3_006646 COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O03 compound treatment 0.1016 -0.00423 -0.3 0.0991 -0.0023 -0.14 -0.3124 -0.943 3027060 ChemDiv3_006647 CSC1=NN1c2cc(C)nc(N)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O04 compound treatment 0.0965 -0.00933 -0.66 0.0862 -0.0152 -0.95 -1.1351 -0.9844 1195811 ChemDiv3_006648 O=c1ccc2ccc(OCc3ccccc3)cc2o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O05 compound treatment 0.0949 -0.0109 -0.77 0.0753 -0.0261 -1.62 -1.6948 -0.9422 3119475 ChemDiv3_006649 Cc1ccc(Nc2nc(N)nc(CN3CCC(Cc4ccccc4)CC3)n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O06 compound treatment 0.0987 -0.00713 -0.5 0.089 -0.0124 -0.77 -0.9019 -0.9787 3027061 ChemDiv3_006650 CCN1CCN(CC1)c2oc(COc3ccccc3C)nc2C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O07 compound treatment 0.0954 -0.0104 -0.74 0.0895 -0.0119 -0.74 -1.0448 -1.0 3119608 ChemDiv3_006651 OC(=O)c1cccnc1SCC(=O)N2c3ccccc3CCc4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O08 compound treatment 0.0882 -0.0176 -1.25 0.0928 -0.0086 -0.54 -1.2594 -0.9287 3027062 ChemDiv3_006652 COc1ccccc1OCc2nc(C#N)c(o2)N(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O09 compound treatment 1.3964 1.29 91.22 1.4514 1.35 84.03 123.9221 0.9992 3119609 ChemDiv3_006653 CC1=Nc2ccccc2N=C(NC(=O)/C=C/C(=O)O)C1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O10 compound treatment 0.1653 0.0595 4.2 0.148 0.0466 2.9 5.0236 0.9836 3027063 ChemDiv3_006654 CC1CCCC(C)N1C(=O)Cn2cc(/C=C\3/C(=O)Nc4ccccc34)c5ccccc25 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O11 compound treatment 0.1313 0.0255 1.8 0.1511 0.0497 3.09 3.4607 0.9668 3119610 ChemDiv3_006655 CN(Cc1ccccc1)C(=O)CSc2nc(c3CCc4ccccc4-c3n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O12 compound treatment 0.0902 -0.0156 -1.1 0.0897 -0.0117 -0.73 -1.2959 -0.9795 3119611 ChemDiv3_006656 COc1ccc(cc1)C2(CCOCC2)C(=O)NCc3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O13 compound treatment 0.0911 -0.0147 -1.04 0.0768 -0.0246 -1.53 -1.8187 -0.9823 3027064 ChemDiv3_006657 Cc1cc(nc(SCCNC(=O)c2ccccc2F)n1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O14 compound treatment 0.0864 -0.0194 -1.37 0.0879 -0.0135 -0.84 -1.5651 -0.9722 3119612 ChemDiv3_006658 COc1ccc2oc(CS(=O)c3ccccc3)c(C(=O)O)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O15 compound treatment 0.0949 -0.0109 -0.77 0.084 -0.0174 -1.08 -1.3119 -0.9863 3119613 ChemDiv3_006659 CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)NCCCn3ccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O16 compound treatment 0.1013 -0.00453 -0.32 0.1033 0.0019 0.12 -0.1426 -0.4177 3027065 ChemDiv3_006660 COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O17 compound treatment 0.0929 -0.0129 -0.91 0.0915 -0.0099 -0.62 -1.0818 -0.9816 3119614 ChemDiv3_006661 CC1CN(CC(C)O1)C(=O)CSc2nc(cc(n2)C(F)(F)F)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O18 compound treatment 0.0885 -0.0173 -1.22 0.0956 -0.0058 -0.36 -1.1212 -0.8781 3027066 ChemDiv3_006662 CCOC(=O)c1c(CN(CC)CC)n(c2ccccc2)c3ccc(O)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O19 compound treatment 0.0982 -0.00763 -0.54 0.089 -0.0124 -0.77 -0.9269 -0.9846 3119615 ChemDiv3_006663 COc1ccc(cc1)c2cc(nc(SCCC(=O)NC(C)C)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O20 compound treatment 0.0861 -0.0197 -1.39 0.0861 -0.0153 -0.95 -1.6593 -0.9827 3027067 ChemDiv3_006664 O=C(ON1C(=O)c2cccc3cccc(C1=O)c23)c4ccncc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O21 compound treatment 0.1199 0.0141 0.99 0.1067 0.0053 0.33 0.9367 0.8938 3027068 ChemDiv3_006665 Cc1cc(C)n(n1)c2nncc(n2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O22 compound treatment 0.1123 0.00647 0.46 0.1126 0.0112 0.7 0.8166 0.9791 3119616 ChemDiv3_006666 CN1C(=O)C2(N(CCCN3CCOCC3)C(=O)C(=C2C(=O)c4ccc(C)c(F)c4)O)c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O23 mock treatment 0.0995 -0.00633 -0.45 0.1044 0.003 0.19 -0.1841 -0.3798 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 O24 mock treatment 0.1083 0.00247 0.17 0.1112 0.0098 0.61 0.555 0.8744 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P01 compound treatment 0.0915 -0.0143 -1.01 0.0901 -0.0113 -0.7 -1.2133 -0.9841 3027069 ChemDiv3_006667 Nc1nc(NCc2c(F)cccc2Cl)nn1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P02 compound treatment 0.1187 0.0129 0.91 0.1229 0.0215 1.34 1.5898 0.9823 3119617 ChemDiv3_006668 CCN(CC)CCSc1nc(O)c(C)c(=O)[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P03 compound treatment 0.0984 -0.00743 -0.53 0.0979 -0.0035 -0.22 -0.5252 -0.924 3119618 ChemDiv3_006669 CCCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c3cc(Br)ccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P04 compound treatment 0.1638 0.058 4.1 0.1204 0.019 1.18 3.7339 0.8755 3027070 ChemDiv3_006670 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCc4ccccn4)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P05 compound treatment 0.3243 0.218 15.44 0.2746 0.173 10.78 18.5427 0.9846 3119619 ChemDiv3_006671 COc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P06 compound treatment 0.1753 0.0695 4.91 0.1905 0.0891 5.55 7.394 0.9982 3027071 ChemDiv3_006672 O=C(c1cccs1)c2cn(CCOc3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P07 compound treatment 0.9219 0.816 57.68 0.9347 0.833 51.87 77.4644 0.9986 3119620 ChemDiv3_006673 CC(C)OC(=O)C1C2C3CCCCC3(NC1=O)Oc4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P08 compound treatment 0.1346 0.0288 2.03 0.1225 0.0211 1.31 2.3669 0.9776 3119621 ChemDiv3_006674 Cc1ccc2n(CC(O)CN(CC=C)CC=C)c3CCCCc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P09 compound treatment 0.4937 0.388 27.42 0.256 0.155 9.62 26.1909 0.9014 1148562 ChemDiv3_006675 Cc1c(sc(=S)n1CCOc2ccccc2)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P10 compound treatment 0.1092 0.00337 0.24 0.0987 -0.0027 -0.17 0.0498 0.171 3119622 ChemDiv3_006676 CN(Cc1ccccc1)C(=O)C2CCCN(Cc3ccc(Cl)cc3)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P11 compound treatment 0.0955 -0.0103 -0.73 0.1124 0.011 0.68 -0.0319 -0.0319 3027072 ChemDiv3_006677 FC(F)(F)C(=O)NC(=O)N1CCCc2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P12 compound treatment 0.0833 -0.0225 -1.59 0.0974 -0.004 -0.25 -1.3019 -0.8078 3119623 ChemDiv3_006678 Cc1cc(C)n2c(SC3CCCCC3NS(=O)(=O)c4ccccc4)nnc2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P13 compound treatment 0.1001 -0.00573 -0.4 0.0929 -0.0085 -0.53 -0.6603 -0.9913 3027134 ChemDiv3_006679 Cc1cc(=O)n2nc(nc2[nH]1)N3C(=O)c4ccccc4C3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P14 compound treatment 0.0739 -0.0319 -2.26 0.0789 -0.0225 -1.4 -2.586 -0.9737 3027135 ChemDiv3_006680 Clc1ccc2OC(=O)CC(c3ccccc3)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P15 compound treatment 0.1367 0.0309 2.18 0.1407 0.0393 2.45 3.2729 0.9984 1922162 ChemDiv3_006681 CN(C)/C=C/C=C1C(=O)CCCC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P16 compound treatment 0.0946 -0.0112 -0.79 0.099 -0.0024 -0.15 -0.6667 -0.8256 3027136 ChemDiv3_006682 C(Nc1ccccn1)c2ccc3OCOc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P17 compound treatment 0.111 0.00517 0.37 0.1024 0.001 0.06 0.3027 0.8161 1722485 ChemDiv3_006683 Cc1cc(N)n(n1)c2ccccc2C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P18 compound treatment 0.0887 -0.0171 -1.21 0.0998 -0.0016 -0.1 -0.9264 -0.7626 3027137 ChemDiv3_006684 CC(=O)Nc1ccc2OCN(Cc2c1)C3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P19 compound treatment 0.0945 -0.0113 -0.8 0.0943 -0.0071 -0.44 -0.8785 -0.9607 3027138 ChemDiv3_006685 CC(C)c1ccc(C)cc1OCC(=O)Nc2cc(ccc2Cl)c3nc4ncccc4o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P20 compound treatment 1.4745 1.37 96.74 1.7589 1.66 103.17 141.3596 0.9995 3027139 ChemDiv3_006686 OCCNC(=O)c1cc2ccccc2c(=O)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P21 compound treatment 0.2107 0.105 7.41 0.2243 0.123 7.65 10.651 0.9999 3027140 ChemDiv3_006687 CCc1cccc2c(/C=C\3/C(=O)N(C)c4ccccc34)c[nH]c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P22 compound treatment 0.1018 -0.00403 -0.28 0.098 -0.0034 -0.21 -0.3508 -0.9893 3119624 ChemDiv3_006688 CC(C)(c1ccccc1)c2ccc(OCCN3CCOCC3)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P23 mock treatment 0.1186 0.0128 0.9 0.1125 0.0111 0.69 1.127 0.9913 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2019 P24 mock treatment 0.1123 0.00647 0.46 0.169 0.0676 4.21 3.2989 0.7794 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A01 compound treatment 0.0834 -0.0167 -1.18 0.0728 -0.0245 -1.52 -1.9106 -0.9921 3119625 ChemDiv3_006689 Cc1nn2c(nnc2c3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A02 compound treatment 0.0981 -0.00199 -0.14 0.0803 -0.017 -1.06 -0.8458 -0.7945 3027141 ChemDiv3_006690 Clc1ccc(cc1)c2noc(CCCN3C(=O)c4ccccc4C3=O)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A03 compound treatment 0.0848 -0.0153 -1.08 0.0799 -0.0174 -1.08 -1.5282 -1.0 3119626 ChemDiv3_006691 CCC(CO)NS(=O)(=O)c1cc(ccc1OC)c2nnc3c4ccccc4c(C)nn23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A04 compound treatment 0.1084 0.00831 0.59 0.0883 -0.00895 -0.56 0.0211 0.0261 3027142 ChemDiv3_006692 CCc1nc2cc3sc(CC)nc3cc2s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A05 compound treatment 0.0791 -0.021 -1.48 0.0707 -0.0266 -1.65 -2.218 -0.9986 1191945 ChemDiv3_006693 CCOP(=S)(OCC)C(Nc1ccccc1)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A06 compound treatment 0.0738 -0.0263 -1.86 0.0799 -0.0174 -1.08 -2.078 -0.9667 3027143 ChemDiv3_006694 CC(=O)n1nc(nc1N)c2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A07 compound treatment 0.1447 0.0446 3.15 0.116 0.0187 1.17 3.0546 0.9086 3119627 ChemDiv3_006695 Nc1cc(=O)[nH]c2nnc(SCc3ccc(Br)cc3)n12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A08 compound treatment 0.1098 0.00971 0.69 0.1015 0.00425 0.26 0.672 0.9141 3027144 ChemDiv3_006696 O=C(COc1ccccc1)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A09 compound treatment 0.1111 0.011 0.78 0.1009 0.00365 0.23 0.7106 0.8769 3119628 ChemDiv3_006697 CC(C)(C)C(=O)Oc1ccc2cc(c3ccc4ccccc4n3)c(=O)oc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A10 compound treatment 0.1071 0.00701 0.5 0.0983 0.00105 0.07 0.3963 0.7933 3119629 ChemDiv3_006698 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A11 compound treatment 0.099 -0.00109 -0.08 0.0955 -0.00175 -0.11 -0.1318 -0.9858 3027145 ChemDiv3_006699 O=C1CSC(N1)C2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A12 compound treatment 0.1856 0.0855 6.04 0.167 0.0697 4.34 7.3435 0.9868 1492220 ChemDiv3_006700 CCOC(=O)c1nn(c2ccc(OC)cc2)c(=O)c3c(N)scc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A13 compound treatment 0.0975 -0.00259 -0.18 0.104 0.00675 0.42 0.1673 0.3651 3027146 ChemDiv3_006701 CN1CCc2nc(SCc3cccc(c3)C(F)(F)F)c(C#N)cc2C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A14 compound treatment 0.1159 0.0158 1.12 0.0926 -0.00465 -0.29 0.5852 0.507 3119630 ChemDiv3_006702 COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A15 compound treatment 0.0901 -0.00999 -0.71 0.092 -0.00525 -0.33 -0.7307 -0.9387 3027147 ChemDiv3_006703 Cc1cc(SCc2ccccc2)nc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A16 compound treatment 0.1061 0.00601 0.42 0.0902 -0.00705 -0.44 -0.0102 -0.0167 3119631 ChemDiv3_006704 CC1(Nc2ccccc2-c3nc4ccccc4n31)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A17 compound treatment 0.2076 0.108 7.6 0.1925 0.0952 5.93 9.5654 0.9925 3119632 ChemDiv3_006705 COC(=O)C1=CN(C=C(C1c2ccc(OC)c(O)c2)C(=O)OC)c3cc(C)cc(C)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A18 compound treatment 0.1055 0.00541 0.38 0.1073 0.01 0.63 0.7124 0.9721 3027148 ChemDiv3_006706 OC(=O)c1ccc(cc1)n2nnnc2Oc3ccccc3C(=O)N4CCOCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A19 compound treatment 1.2457 1.15 80.98 1.1479 1.05 65.4 103.5009 0.9944 1643940 ChemDiv3_006707 Cc1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A20 compound treatment 0.1209 0.0208 1.47 0.1175 0.0202 1.26 1.931 0.997 1197258 ChemDiv3_006708 CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(c4ccco4)c2CO1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A21 compound treatment 0.1082 0.00811 0.57 0.0878 -0.00945 -0.59 -0.0109 -0.0133 3119633 ChemDiv3_006709 COc1ccc(Nc2nc(N)nc(CSC(=S)N(C)C3CCCCC3)n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A22 compound treatment 0.1192 0.0191 1.35 0.1027 0.00545 0.34 1.1947 0.858 3119769 ChemDiv3_006710 COc1cc2CC[N+](C)(C)C3CC4(C=CC(=O)C=C4)c(c32)c1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A23 mock treatment 0.1139 0.0138 0.98 0.0978 5.47E-4 0.03 0.7141 0.7313 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 A24 mock treatment 0.1046 0.00451 0.32 0.0995 0.00225 0.14 0.3241 0.9317 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B01 compound treatment 0.1074 0.00731 0.52 0.1051 0.00785 0.49 0.7105 0.9996 3027149 ChemDiv3_006711 C1COC(O1)c2cccn2c3ccc4noc(c5ccccc5)c4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B02 compound treatment 0.0889 -0.0112 -0.79 0.0857 -0.0116 -0.72 -1.068 -0.9989 3119770 ChemDiv3_006712 Cc1nn(c2cc(ccc2N)N3CCCCC3)c(=O)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B03 compound treatment 0.1114 0.0113 0.8 0.0969 -3.53E-4 -0.02 0.5496 0.6874 3027150 ChemDiv3_006713 COc1ccc(cc1)C2N=C(SC(=C2C#N)N)N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B04 compound treatment 0.0972 -0.00289 -0.2 0.0829 -0.0144 -0.89 -0.7764 -0.8471 3119771 ChemDiv3_006714 Fc1ccc(CSc2ncnc3n(CC=C)c(=S)sc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B05 compound treatment 0.0889 -0.0112 -0.79 0.0819 -0.0154 -0.96 -1.2352 -0.9956 3027151 ChemDiv3_006715 Cc1cc(C)c(c2cc(no2)C(F)(F)F)c(=O)[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B06 compound treatment 0.1357 0.0356 2.52 0.085 -0.0123 -0.76 1.2403 0.4716 3119772 ChemDiv3_006716 CCC(Sc1nnc2sc3ccccc3n12)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B07 compound treatment 0.0906 -0.00949 -0.67 0.0946 -0.00265 -0.17 -0.5913 -0.8556 3119773 ChemDiv3_006717 COc1ccccc1C2N(C(=O)N3CCCN23)c4ccc(Cl)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B08 compound treatment 0.1615 0.0614 4.34 0.1585 0.0612 3.81 5.7648 0.9979 3027152 ChemDiv3_006718 CCN1/C(=C\2/N(C(=NC2=O)C)c3ccccc3)/C=Cc4ccc(C)cc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B09 compound treatment 0.1138 0.0137 0.97 0.1027 0.00545 0.34 0.9248 0.901 3119774 ChemDiv3_006719 Oc1ccccc1N2CC=C(NC2=O)c3ccc(cc3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B10 compound treatment 0.1434 0.0433 3.06 0.1391 0.0418 2.6 4.0063 0.9968 3027153 ChemDiv3_006720 CCc1cc(C(=O)N2CCOCC2)c(NC3=NS(=O)(=O)c4ccccc34)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B11 compound treatment 0.1089 0.00881 0.62 0.0917 -0.00555 -0.35 0.1957 0.2749 3119775 ChemDiv3_006721 CC(N/C=C/1\C(=O)Oc2ccccc2C1=O)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B12 compound treatment 0.1118 0.0117 0.83 0.1085 0.0112 0.7 1.0801 0.9965 3119776 ChemDiv3_006722 O/N=C/c1ccc(cn1)C(=O)NCc2ccccn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B13 compound treatment 0.5283 0.428 30.27 0.351 0.254 15.79 32.5704 0.954 1466284 ChemDiv3_006723 CCn1nc(N)c2c(O)nc(O)cc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B14 compound treatment 0.2617 0.162 11.42 0.1548 0.0575 3.58 10.6101 0.8863 3119777 ChemDiv3_006724 COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c1C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B15 compound treatment 0.1029 0.00281 0.2 0.0907 -0.00655 -0.41 -0.1482 -0.3267 3027154 ChemDiv3_006725 NCCC1COc2ccccc2O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B16 compound treatment 1.3828 1.28 90.67 0.6773 0.58 36.1 89.6408 0.9185 3119778 ChemDiv3_006726 CC(C)c1ccc(cc1)S(=O)(=O)/N=C\2/C=C(Sc3nc[nH]n3)C(=O)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B17 compound treatment 0.1002 1.06E-4 0.01 0.1051 0.00785 0.49 0.3507 0.7179 3027155 ChemDiv3_006727 CC(C)C(NC(=O)c1cc(oc1C)c2ccc3OCCOc3c2)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B18 compound treatment 1.7394 1.64 115.87 1.1257 1.03 64.01 127.1996 0.9609 3119779 ChemDiv3_006728 Cc1ccc(cc1)C2CC(=O)n3nc(N)nc3N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B19 compound treatment 0.1018 0.00171 0.12 0.0998 0.00255 0.16 0.1974 0.9909 3027156 ChemDiv3_006729 OP(=O)(CN1CCOCC1)C2Cc3ccccc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B20 compound treatment 1.0039 0.904 63.88 0.6616 0.564 35.13 70.0119 0.9603 3119780 ChemDiv3_006730 Cc1cc2-c3cccc(C)c3NC(c4cccc(O)c4O)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B21 compound treatment 0.1074 0.00731 0.52 0.097 -2.53E-4 -0.02 0.354 0.6852 3119781 ChemDiv3_006731 CC1=CS(=O)(=O)CC1Sc2nc(C)n[nH]2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B22 compound treatment 0.0992 -8.94E-4 -0.06 0.1036 0.00635 0.4 0.2347 0.5866 3027157 ChemDiv3_006732 OC(=O)Cn1cc(C(=O)c2ccccc2F)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B23 mock treatment 0.1032 0.00311 0.22 0.0928 -0.00445 -0.28 -0.0407 -0.1152 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 B24 mock treatment 0.1053 0.00521 0.37 0.0943 -0.00295 -0.18 0.1302 0.3166 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C01 compound treatment 0.0882 -0.0119 -0.84 0.0905 -0.00675 -0.42 -0.8917 -0.9487 1224449 ChemDiv3_006733 c1ccc(cc1)c2nnc3c4ccccc4c(nn23)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C02 compound treatment 0.1338 0.0337 2.38 0.1261 0.0288 1.8 2.9543 0.9903 3027158 ChemDiv3_006734 CCCC(=O)N1N=C(OC1c2ccc(OC)cc2)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C03 compound treatment 0.0864 -0.0137 -0.97 0.0868 -0.0105 -0.65 -1.1445 -0.9813 3119782 ChemDiv3_006735 CCC(=O)Nc1cccc(c1)c2nnc3c4ccccc4c(C)nn23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C04 compound treatment 0.1066 0.00651 0.46 0.097 -2.53E-4 -0.02 0.314 0.6825 3027159 ChemDiv3_006736 CC(C)c1nc2cc3sc(nc3cc2s1)C(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C05 compound treatment 0.0983 -0.00179 -0.13 0.0972 -5.31E-5 0.0 -0.092 -0.7253 3119783 ChemDiv3_006737 CCOC(=O)c1snc2c(=O)[nH]cnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C06 compound treatment 0.1092 0.00911 0.64 0.0999 0.00265 0.16 0.5716 0.8604 3027160 ChemDiv3_006738 Cc1cc(C)nc(n1)N2CC(=O)NC2=N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C07 compound treatment 0.1076 0.00751 0.53 0.0903 -0.00695 -0.43 0.0691 0.101 3119784 ChemDiv3_006739 Nc1cc(=O)[nH]c2nnc(SCC=C)n12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C08 compound treatment 0.1067 0.00661 0.47 0.1189 0.0216 1.35 1.2829 0.8997 3119785 ChemDiv3_006740 COc1cc(cc(OC)c1OC)C(=O)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C09 compound treatment 0.1563 0.0562 3.97 0.1136 0.0163 1.02 3.5287 0.8604 3027161 ChemDiv3_006741 Cc1c(O)ccc(c2n[nH]cc2c3nc4ccccc4s3)c1O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C10 compound treatment 0.1002 1.06E-4 0.01 0.085 -0.0123 -0.76 -0.534 -0.7001 3119786 ChemDiv3_006742 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N(C)CCO 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C11 compound treatment 0.1041 0.00401 0.28 0.0889 -0.00835 -0.52 -0.1674 -0.2828 3027162 ChemDiv3_006743 COc1ccc(Cn2c(=O)oc3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C12 compound treatment 0.1011 0.00101 0.07 0.0899 -0.00735 -0.46 -0.2733 -0.5901 3119787 ChemDiv3_006744 Cc1ccc2nsnc2c1S(=O)(=O)NC3CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C13 compound treatment 0.0955 -0.00459 -0.32 0.081 -0.0163 -1.01 -0.945 -0.8894 3027163 ChemDiv3_006745 Brc1ccccc1CSc2nc3C4CCN(CC4)c3cc2C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C14 compound treatment 0.0999 -1.94E-4 -0.01 0.0946 -0.00265 -0.17 -0.1265 -0.7631 3119788 ChemDiv3_006746 C1CCC(CC1)N2CNc3nc4ccccc4n3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C15 compound treatment 0.0959 -0.00419 -0.3 0.0898 -0.00745 -0.46 -0.5376 -0.9766 3027164 ChemDiv3_006747 COCc1ccc2oc(cc2c1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C16 compound treatment 0.1069 0.00681 0.48 0.0959 -0.00135 -0.08 0.2806 0.5746 1298113 ChemDiv3_006748 CCC1(C)Nc2ccccc2-c3nc4ccccc4n31 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C17 compound treatment 0.2302 0.13 9.2 0.2289 0.132 8.19 12.297 0.9983 3119789 ChemDiv3_006749 Cc1ccc2nc(NCn3nc(oc3=S)c4ccccc4)sc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C18 compound treatment 0.1153 0.0152 1.07 0.1047 0.00745 0.46 1.0878 0.9293 3027165 ChemDiv3_006750 CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4O)c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C19 compound treatment 1.1874 1.09 76.86 1.2609 1.16 72.43 105.5605 0.9996 3119790 ChemDiv3_006751 O=C(N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C20 compound treatment 0.1056 0.00551 0.39 0.1028 0.00555 0.35 0.5193 0.9982 1249288 ChemDiv3_006752 CCN(CC)CCNc1nc(c2ccco2)c3COC(C)(C)Cc3c1C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C21 compound treatment 0.0893 -0.0108 -0.76 0.0886 -0.00865 -0.54 -0.9203 -0.9855 3027166 ChemDiv3_006753 COc1ccccc1Nc2nc(N)nc(CN3CCC(C)CC3)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C22 compound treatment 0.1169 0.0168 1.19 0.0952 -0.00205 -0.13 0.7496 0.6274 3119791 ChemDiv3_006754 O=C(Cn1cc(C(=O)C2CCCCC2)c3ccccc13)Nc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C23 mock treatment 0.1055 0.00541 0.38 0.0938 -0.00345 -0.21 0.1182 0.2697 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 C24 mock treatment 0.0977 -0.00239 -0.17 0.1028 0.00555 0.35 0.1245 0.3238 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D01 compound treatment 0.1132 0.0131 0.93 0.1057 0.00845 0.53 1.0268 0.964 3027167 ChemDiv3_006755 COc1cc(ccc1O)C2N(Cc3ccccc3)C(=O)c4oc5ccccc5c(=O)c24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D02 compound treatment 0.0678 -0.0323 -2.28 0.0664 -0.0309 -1.92 -2.972 -0.9963 1400123 ChemDiv3_006756 Cc1cccn2cc(nc12)c3cccc(NC(=O)c4ccccc4)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D03 compound treatment 0.1195 0.0194 1.37 0.1245 0.0272 1.7 2.1692 0.9945 3027168 ChemDiv3_006757 CSc1nnc-2c(OC=Nc3ccc(Cl)cc32)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D04 compound treatment 0.1008 7.06E-4 0.05 0.0953 -0.00195 -0.12 -0.0507 -0.3855 3119792 ChemDiv3_006758 C=CCn1c(=S)sc2c(SCC(=O)N3CCc4ccccc34)ncnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D05 compound treatment 0.1309 0.0308 2.18 0.1117 0.0144 0.9 2.1756 0.9235 3119793 ChemDiv3_006759 CCOC(=O)C1SC2(CC1(O)c3c(C)cc(C)nc3O2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D06 compound treatment 0.0944 -0.00569 -0.4 0.0873 -0.00995 -0.62 -0.7226 -0.9782 3027169 ChemDiv3_006760 Nc1ccc2[nH]c(nc2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D07 compound treatment 0.3024 0.202 14.3 0.1617 0.0644 4.01 12.948 0.8718 1726077 ChemDiv3_006761 COc1ccc(cc1)C2N3CC(C)(C)CN23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D08 compound treatment 0.1528 0.0527 3.73 0.1287 0.0314 1.96 4.0184 0.9549 3027219 ChemDiv3_006762 CCN1C=C/C(=C\c2cc[n+](CC)c3ccccc23)/c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D09 compound treatment 0.0854 -0.0147 -1.04 0.0965 -7.53E-4 -0.05 -0.7676 -0.7383 3027220 ChemDiv3_006763 c1ccc(cc1)c2nn3c(nnc3s2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D10 compound treatment 0.0937 -0.00639 -0.45 0.0892 -0.00805 -0.5 -0.674 -0.9987 3027221 ChemDiv3_006764 CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D11 compound treatment 0.0905 -0.00959 -0.68 0.0856 -0.0117 -0.73 -0.9924 -0.9994 3027222 ChemDiv3_006765 O=C(Cn1c(nc2ccccc12)c3ccccn3)NCCCn4ccnc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D12 compound treatment 0.0924 -0.00769 -0.54 0.087 -0.0103 -0.64 -0.8358 -0.9968 3027223 ChemDiv3_006766 C/C(=N\O)/C(=O)NCCc1c[nH]c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D13 compound treatment 0.0998 -2.94E-4 -0.02 0.0988 0.00155 0.1 0.0534 0.5422 3027224 ChemDiv3_006767 O=c1[nH]c2ccc(cc2[nH]1)S(=O)(=O)NC3CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D14 compound treatment 2.043 1.94 137.33 2.009 1.91 118.99 181.2506 0.9975 3027225 ChemDiv3_006768 Clc1ccc(cc1)c2nnc(SC3CCOC3=O)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D15 compound treatment 0.0925 -0.00759 -0.54 0.0917 -0.00555 -0.35 -0.624 -0.9773 1057023 ChemDiv3_006769 OC(=O)CCC1COc2ccccc2O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D16 compound treatment 1.6688 1.57 110.88 1.5985 1.5 93.44 144.4802 0.9964 3119794 ChemDiv3_006770 O=C1C(=C/C(=N/S(=O)(=O)c2cccs2)/c3ccccc13)Sc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D17 compound treatment 0.1078 0.00771 0.54 0.101 0.00375 0.23 0.5501 0.9283 3027226 ChemDiv3_006771 Cc1cccc(OCCCn2c(=O)sc3ccccc23)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D18 compound treatment 0.0918 -0.00829 -0.59 0.0995 0.00225 0.14 -0.3156 -0.5237 3119928 ChemDiv3_006772 Clc1ccc(cc1)C2CC(=O)n3c(N2)nc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D19 compound treatment 0.1062 0.00611 0.43 0.0924 -0.00485 -0.3 0.0916 0.1739 3027227 ChemDiv3_006773 OP(=O)(CN1CCCCCC1)C2Cc3ccccc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D20 compound treatment 0.0771 -0.023 -1.63 0.0811 -0.0162 -1.01 -1.8602 -0.9733 3119929 ChemDiv3_006774 Cc1cc2-c3cccc(C)c3NC(c4ccsc4)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D21 compound treatment 0.0971 -0.00299 -0.21 0.095 -0.00225 -0.14 -0.2488 -0.98 1438487 ChemDiv3_006775 Cc1cccc(NC2CS(=O)(=O)CC2O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D22 compound treatment 0.0908 -0.00929 -0.66 0.0979 6.47E-4 0.04 -0.436 -0.6625 3027228 ChemDiv3_006776 CC1CCCCN1C(=O)CSc2nc(cc(n2)C(F)(F)F)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D23 mock treatment 0.0993 -7.94E-4 -0.06 0.0906 -0.00665 -0.41 -0.3325 -0.7956 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 D24 mock treatment 0.0889 -0.0112 -0.79 0.0933 -0.00395 -0.25 -0.7335 -0.8852 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E01 compound treatment 0.0971 -0.00299 -0.21 0.0849 -0.0124 -0.77 -0.6933 -0.8694 3119930 ChemDiv3_006777 CNS(=O)(=O)c1ccc(C)c(c1)c2nnc3c4ccccc4c(C)nn23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E02 compound treatment 0.1127 0.0126 0.89 0.0917 -0.00555 -0.35 0.3857 0.4035 3027229 ChemDiv3_006778 OCN1C(=O)c2ccncc2C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E03 compound treatment 0.1053 0.00521 0.37 0.0913 -0.00595 -0.37 -0.0018 -0.0034 1238985 ChemDiv3_006779 CC1OP(=S)(OC1C)C(Nc2ccccc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E04 compound treatment 0.0883 -0.0118 -0.83 0.0858 -0.0115 -0.71 -1.0936 -0.997 3027230 ChemDiv3_006780 COCC(=O)n1nc(nc1NCc2ccccc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E05 compound treatment 0.1139 0.0138 0.98 0.0909 -0.00635 -0.4 0.4104 0.3898 3119931 ChemDiv3_006781 COc1ccc(cc1)C2OC(=NN2C(=O)C)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E06 compound treatment 0.1221 0.022 1.56 0.0991 0.00185 0.11 1.1812 0.7573 3119932 ChemDiv3_006782 Cc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)C4COc5ccccc5O4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E07 compound treatment 0.1167 0.0166 1.17 0.0956 -0.00165 -0.1 0.7572 0.6427 3027231 ChemDiv3_006783 CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1c3ccc4OCCOc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E08 compound treatment 0.1054 0.00531 0.38 0.104 0.00675 0.42 0.5622 0.9984 3119933 ChemDiv3_006784 CC(C)C(=O)Nc1c(oc2ccccc12)C(=O)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E09 compound treatment 0.098 -0.00209 -0.15 0.0966 -6.53E-4 -0.04 -0.1334 -0.8691 3027232 ChemDiv3_006785 O=C(Oc1ccc2c(=O)c(coc2c1)c3ccccc3)N4CCOCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E10 compound treatment 0.1067 0.00661 0.47 0.1003 0.00305 0.19 0.4643 0.9212 3119934 ChemDiv3_006786 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)NCCN5CCOCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E11 compound treatment 0.1126 0.0125 0.88 0.0852 -0.0121 -0.75 0.0946 0.0816 1785240 ChemDiv3_006787 OC(=O)Cc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E12 compound treatment 0.1151 0.015 1.06 0.1027 0.00545 0.34 0.9898 0.8888 3119935 ChemDiv3_006788 COC(=O)C1=NOC2C1C(=O)N(C2=O)c3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E13 compound treatment 0.1085 0.00841 0.59 0.0919 -0.00535 -0.33 0.1845 0.2709 3027233 ChemDiv3_006789 Cc1cc(nc2snc(Br)c12)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E14 compound treatment 0.1203 0.0202 1.43 0.0983 0.00105 0.07 1.056 0.7386 3119936 ChemDiv3_006790 NC1=NC(c2ccncc2)n3c(N1)nc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E15 compound treatment 0.1059 0.00581 0.41 0.0892 -0.00805 -0.5 -0.0642 -0.0992 3027234 ChemDiv3_006791 CC(C)COc1ccc(cc1)S(=O)(=O)n2cc(F)c(=O)[nH]c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E16 compound treatment 0.1833 0.0832 5.88 0.1191 0.0218 1.36 5.1203 0.8482 3119937 ChemDiv3_006792 Oc1ccccc1C2Nc3ccccc3-c4nc5ccccc5n24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E17 compound treatment 0.1019 0.00181 0.13 0.0897 -0.00755 -0.47 -0.2422 -0.4971 3119938 ChemDiv3_006793 CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(n1)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E18 compound treatment 0.1148 0.0147 1.04 0.1129 0.0156 0.97 1.4237 0.9995 3027235 ChemDiv3_006794 CC1(CN2CC3(C)CN(C1)C2C4C(=O)Nc5ccccc45)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E19 compound treatment 1.149 1.05 74.14 0.9671 0.87 54.14 90.7102 0.9881 3119939 ChemDiv3_006795 CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E20 compound treatment 0.156 0.0559 3.95 0.1452 0.0479 2.98 4.9045 0.9904 3119940 ChemDiv3_006796 CCCCc1nc2sc3c(NCC=C)ncnc3c2c4CCCCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E21 compound treatment 0.1055 0.00541 0.38 0.0878 -0.00945 -0.59 -0.1458 -0.2079 3027236 ChemDiv3_006797 COc1ccccc1Nc2nc(N)nc(CN3CCc4ccccc4C3)n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E22 compound treatment 0.1079 0.00781 0.55 0.1005 0.00325 0.2 0.5331 0.9072 3119941 ChemDiv3_006798 O=C(Cn1cc(C(=O)c2ccco2)c3ccccc13)NCC4CCCO4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E23 mock treatment 0.1028 0.00271 0.19 0.1036 0.00635 0.4 0.4146 0.9446 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 E24 mock treatment 0.1019 0.00181 0.13 0.1171 0.0198 1.24 0.9638 0.7761 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F01 compound treatment 0.1116 0.0115 0.81 0.0972 -5.31E-5 0.0 0.5728 0.7042 3027237 ChemDiv3_006799 CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)c3cc(ccc32)S(=O)(=O)N(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F02 compound treatment 1.3955 1.3 91.56 1.2389 1.14 71.06 114.9933 0.9921 3119942 ChemDiv3_006800 Cc1ccn2cc(nc2c1)c3cccc(NS(=O)(=O)c4cc(C)c(C)cc4C)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F03 compound treatment 0.1085 0.00841 0.59 0.0996 0.00235 0.15 0.5234 0.8555 3119943 ChemDiv3_006801 On1c(nc2CCCCc21)C(=O)c3ccc(Oc4ccccc4)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F04 compound treatment 0.1372 0.0371 2.62 0.1124 0.0151 0.94 2.5213 0.9046 3027238 ChemDiv3_006802 NC(=O)CSc1ncnc2n(CC=C)c(=S)sc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F05 compound treatment 0.1373 0.0372 2.63 0.111 0.0137 0.86 2.4647 0.8912 2117441 ChemDiv3_006803 OC(=O)C1CCCN1Cc2c[nH]c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F06 compound treatment 0.1126 0.0125 0.88 0.0916 -0.00565 -0.35 0.3763 0.3955 3027239 ChemDiv3_006804 Nc1ncnc2n(CCOc3ccccc3)cnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F07 compound treatment 0.1038 0.00371 0.26 0.1014 0.00415 0.26 0.3678 1.0 3119944 ChemDiv3_006805 O=C(OCc1ccccc1)C2=NNC3C2C(=O)N(C3=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F08 compound treatment 0.0988 -0.00129 -0.09 0.1112 0.0139 0.87 0.5492 0.6291 3027240 ChemDiv3_006806 CCN(CC)CCNc1nc(C)cc(C)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F09 compound treatment 0.0748 -0.0253 -1.79 0.0686 -0.0287 -1.78 -2.5253 -1.0 1107523 ChemDiv3_006807 C(Oc1ccccc1)c2nn3c(nnc3s2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F10 compound treatment 0.1331 0.033 2.33 0.1151 0.0178 1.11 2.4352 0.9424 3119945 ChemDiv3_006808 CC(C)COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CC3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F11 compound treatment 0.0889 -0.0112 -0.79 0.0719 -0.0254 -1.58 -1.6753 -0.949 3027241 ChemDiv3_006809 COc1cccc(c1)c2nn3c(Cc4ccccc4)nnc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F12 compound treatment 0.103 0.00291 0.21 0.0912 -0.00605 -0.38 -0.1212 -0.2823 3027242 ChemDiv3_006810 O=C(NCCc1c[nH]c2ccccc12)c3ccccn3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F13 compound treatment 0.1093 0.00921 0.65 0.1015 0.00425 0.26 0.6471 0.9212 3119946 ChemDiv3_006811 CC(C)C1Cc2[nH]c(=O)c(cc2CO1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F14 compound treatment 2.0593 1.96 138.48 1.5847 1.49 92.58 163.3905 0.9808 3027243 ChemDiv3_006812 COc1ccc(cc1)c2nnc(SC3CCOC3=O)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F15 compound treatment 0.1053 0.00521 0.37 0.0951 -0.00215 -0.13 0.1654 0.4224 3119947 ChemDiv3_006813 OC(=O)CCC1CCC(=O)N1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F16 compound treatment 0.1061 0.00601 0.42 0.0929 -0.00435 -0.27 0.1086 0.2156 3119948 ChemDiv3_006814 OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc3oc4CCCC(=O)c4c3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F17 compound treatment 0.1027 0.00261 0.18 0.099 0.00175 0.11 0.2071 0.9684 3027244 ChemDiv3_006815 Clc1ccccc1OCCCn2c(=O)sc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F18 compound treatment 0.1906 0.0905 6.4 0.148 0.0507 3.16 6.7571 0.9471 3119949 ChemDiv3_006816 COC(=O)C1=NNC(C1c2ccc(OC)cc2)C(=O)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F19 compound treatment 0.1068 0.00671 0.47 0.0968 -4.53E-4 -0.03 0.3152 0.6639 3027245 ChemDiv3_006817 OC(c1ccco1)P(=O)(O)C2Cc3ccccc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F20 compound treatment 0.1287 0.0286 2.02 0.1351 0.0378 2.36 3.0955 0.9971 3119950 ChemDiv3_006818 CC(NC(=O)Cn1cc(C(=O)C2CCCCC2)c3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F21 compound treatment 0.2522 0.152 10.75 0.1505 0.0532 3.31 9.946 0.884 1147731 ChemDiv3_006819 COc1ccc(cc1)N2C(=S)SC3CS(=O)(=O)CC32C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F22 compound treatment 0.0886 -0.0115 -0.81 0.076 -0.0213 -1.32 -1.5099 -0.9726 3119951 ChemDiv3_006820 FC(F)(F)c1nc(SCC(=O)N2CCCC2)nc-3c1CCc4ccccc43 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F23 mock treatment 0.093 -0.00709 -0.5 0.1035 0.00625 0.39 -0.0796 -0.1255 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 F24 mock treatment 0.1043 0.00421 0.3 0.1158 0.0185 1.15 1.0265 0.8611 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G01 compound treatment 0.0769 -0.0232 -1.64 0.0761 -0.0212 -1.32 -2.0903 -0.9941 3119952 ChemDiv3_006821 Cc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)NC5CCCCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G02 compound treatment 0.2239 0.124 8.75 0.1465 0.0492 3.07 8.3555 0.9011 1307285 ChemDiv3_006822 C1C2N(N=C1c3ccco3)C(Oc4ccccc24)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G03 compound treatment 0.0946 -0.00549 -0.39 0.0799 -0.0174 -1.08 -1.0383 -0.9046 3120089 ChemDiv3_006823 CCOP(=S)(OCC)C1(CCCCC1)Nc2ccc(C)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G04 compound treatment 0.0981 -0.00199 -0.14 0.081 -0.0163 -1.01 -0.815 -0.7979 3027246 ChemDiv3_006824 CCC(=O)n1nc(nc1NCc2ccco2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G05 compound treatment 0.105 0.00491 0.35 0.0935 -0.00375 -0.23 0.08 0.1914 3120090 ChemDiv3_006825 O=S(=O)(N1CCN(CCC#N)CC1)c2ccc(C#N)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G06 compound treatment 0.1214 0.0213 1.51 0.1033 0.00605 0.38 1.3311 0.8575 1874090 ChemDiv3_006826 Cc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G07 compound treatment 0.1088 0.00871 0.62 0.0886 -0.00865 -0.54 0.0543 0.0664 3120091 ChemDiv3_006827 COc1ccc(cc1OC)c2c(C)[nH]nc2c3ccc(O)cc3O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G08 compound treatment 0.1148 0.0147 1.04 0.1023 0.00505 0.31 0.9572 0.8814 3120092 ChemDiv3_006828 CCC(=O)Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G09 compound treatment 0.0872 -0.0129 -0.91 0.0744 -0.0229 -1.42 -1.6503 -0.9769 3027247 ChemDiv3_006829 COc1cccc(Oc2c(oc3cc(OC)ccc3c2=O)C(F)(F)F)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G10 compound treatment 0.3316 0.232 16.36 0.2253 0.128 7.97 17.2067 0.9453 3120093 ChemDiv3_006830 COc1cccc(c1)C2N(CCCN3CCOCC3)C(=O)c4oc5ccccc5c(=O)c24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G11 compound treatment 1.3033 1.2 85.05 0.9665 0.869 54.11 98.3959 0.9762 3027248 ChemDiv3_006831 Clc1cccc(NC(=O)C2=CC(=O)N3CCCN=C3S2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G12 compound treatment 0.6413 0.541 38.25 0.4556 0.358 22.3 42.8221 0.967 1212660 ChemDiv3_006832 COc1cccc(C2Nc3cccc4cccc(N2)c34)c1O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G13 compound treatment 0.8264 0.726 51.34 0.2252 0.128 7.96 41.933 0.8071 1600675 ChemDiv3_006833 CCCc1noc2NC(=C(C#N)C(c12)c3cc(Br)ccc3F)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G14 compound treatment 0.106 0.00591 0.42 0.0883 -0.00895 -0.56 -0.0989 -0.142 3027249 ChemDiv3_006834 O=C(CC1OCCN(Cc2ccccc2)C1=O)Nc3ccc4OCCOc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G15 compound treatment 0.1113 0.0112 0.79 0.1274 0.0301 1.88 1.887 0.9264 3120094 ChemDiv3_006835 CN(Cc1nc(no1)c2ccc(Cl)cc2)S(=O)(=O)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G16 compound treatment 0.0971 -0.00299 -0.21 0.0873 -0.00995 -0.62 -0.5877 -0.8977 3027250 ChemDiv3_006836 N1C(/C=C/c2ccccc2)n3c(nc4ccccc34)-c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G17 compound treatment 0.1138 0.0137 0.97 0.098 7.47E-4 0.05 0.7179 0.7402 3120095 ChemDiv3_006837 CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G18 compound treatment 0.1052 0.00511 0.36 0.0979 6.47E-4 0.04 0.2837 0.7811 3120096 ChemDiv3_006838 Cc1ccc(cc1)S(=O)(=O)CC2CSc3ncnc4ncn2c34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G19 compound treatment 1.3325 1.23 87.11 1.3806 1.28 79.88 118.0811 0.9991 3027251 ChemDiv3_006839 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)C2CCCCC2)c3ccc4oc(=O)sc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G20 compound treatment 0.1031 0.00301 0.21 0.0893 -0.00795 -0.5 -0.1998 -0.3709 1136208 ChemDiv3_006840 COc1cc2CCNC3Cc4ccc(O)cc4-c(c1OC)c32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G21 compound treatment 0.0962 -0.00389 -0.28 0.0898 -0.00745 -0.46 -0.5226 -0.9689 3027309 ChemDiv3_006841 Cc1ccnc(Nc2nc3ccccc3o2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G22 compound treatment 0.2579 0.158 11.15 0.2492 0.152 9.46 14.575 0.9966 3027310 ChemDiv3_006842 Clc1ccccc1OCCn2cc(C(=O)c3ccco3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G23 mock treatment 0.0905 -0.00959 -0.68 0.0878 -0.00945 -0.59 -0.8956 -0.9975 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 G24 mock treatment 0.0886 -0.0115 -0.81 0.1009 0.00365 0.23 -0.414 -0.4907 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H01 compound treatment 0.1087 0.00861 0.61 0.0964 -8.53E-4 -0.05 0.3926 0.6429 1707309 ChemDiv3_006843 COc1ccc(CN(C)CCc2ccccn2)c(OC)c1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H02 compound treatment 0.103 0.00291 0.21 0.0946 -0.00265 -0.17 0.0285 0.1081 3027311 ChemDiv3_006844 CC(C)(C)c1cc2nc(cc(N)n2n1)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H03 compound treatment 0.1143 0.0142 1.0 0.1008 0.00355 0.22 0.8662 0.8424 3027312 ChemDiv3_006845 COc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H04 compound treatment 0.1031 0.00301 0.21 0.097 -2.53E-4 -0.02 0.1391 0.6529 1225575 ChemDiv3_006846 NS(=O)(=O)c1ccc(CCNC2=CC(=O)OC32CCCCC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H05 compound treatment 0.1032 0.00311 0.22 0.0959 -0.00135 -0.08 0.0957 0.4069 3027313 ChemDiv3_006847 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(C)CC4)c(OC)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H06 compound treatment 0.1097 0.00961 0.68 0.09 -0.00725 -0.45 0.1609 0.1973 3120097 ChemDiv3_006848 Nc1ncnc2n(Cc3ccccc3)c(SCC(=O)O)nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H07 compound treatment 0.1311 0.031 2.19 0.1342 0.0369 2.3 3.1759 0.9997 3027314 ChemDiv3_006849 CCc1c(O)nc(SCC(=O)N2CCc3ccccc23)n(c4ccc(F)cc4)c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H08 compound treatment 0.1059 0.00581 0.41 0.0944 -0.00285 -0.18 0.1646 0.3681 1407492 ChemDiv3_006850 COc1cccc(Nc2nc(=O)[nH]nc2C)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H09 compound treatment 0.0947 -0.00539 -0.38 0.0895 -0.00775 -0.48 -0.6108 -0.9932 3027315 ChemDiv3_006851 C1Oc2ccc(cc2O1)c3nn4c(nnc4s3)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H10 compound treatment 0.098 -0.00209 -0.15 0.0845 -0.0128 -0.79 -0.666 -0.8247 3120098 ChemDiv3_006852 OC(=O)CCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H11 compound treatment 0.0982 -0.00189 -0.13 0.0712 -0.0261 -1.62 -1.2413 -0.7629 3120099 ChemDiv3_006853 COc1ccc(Cc2nn3c(Cc4ccccc4)nnc3s2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H12 compound treatment 0.0966 -0.00349 -0.25 0.0883 -0.00895 -0.56 -0.5687 -0.933 3027316 ChemDiv3_006854 CCCn1nnnc1NCc2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H13 compound treatment 0.0847 -0.0154 -1.09 0.0812 -0.0161 -1.0 -1.4759 -0.9991 3120100 ChemDiv3_006855 Clc1ccc(COc2ccc3OC(=O)CCc3c2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H14 compound treatment 0.1086 0.00851 0.6 0.0945 -0.00275 -0.17 0.304 0.4862 3027317 ChemDiv3_006856 O=C1NN=C(CC1c2cn(CCC#N)c3ccccc23)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H15 compound treatment 0.1918 0.0917 6.48 0.1654 0.0681 4.24 7.5829 0.9789 3120101 ChemDiv3_006857 O=C(Cn1c(=O)n2ncnc2c3c4CCCCc4sc13)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H16 compound treatment 0.1661 0.066 4.67 0.1588 0.0615 3.83 6.0079 0.9952 3120102 ChemDiv3_006858 CN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccc(O)c(c4)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H17 compound treatment 0.1079 0.00781 0.55 0.1085 0.0112 0.7 0.8852 0.9931 3027318 ChemDiv3_006859 CC(C)(C)c1ccc(OCCCn2c(=O)sc3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H18 compound treatment 0.1125 0.0124 0.88 0.0933 -0.00395 -0.25 0.4461 0.4898 3120103 ChemDiv3_006860 Cc1cc2-c3ccccc3NC(c4cccs4)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H19 compound treatment 1.9062 1.81 127.66 2.0261 1.93 120.06 175.1657 0.9995 3027319 ChemDiv3_006861 FC(F)(F)c1cccc(NC(=O)C2CCCNC2=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H20 compound treatment 0.096 -0.00409 -0.29 0.0943 -0.00295 -0.18 -0.3346 -0.976 3120104 ChemDiv3_006862 OC(=O)Cn1cc(C(=O)C2CC2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H21 compound treatment 0.1134 0.0133 0.94 0.098 7.47E-4 0.05 0.6979 0.7412 3120105 ChemDiv3_006863 CN(C)c1cccc(c1)N2C3CS(=O)(=O)CC3SC2=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H22 compound treatment 0.0916 -0.00849 -0.6 0.0859 -0.0114 -0.71 -0.9242 -0.9967 3027320 ChemDiv3_006864 FC(F)(F)c1cc(nc(SCCC(=O)N2CCCCC2)n1)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H23 mock treatment 0.0866 -0.0135 -0.95 0.0862 -0.0111 -0.69 -1.1609 -0.9871 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 H24 mock treatment 0.0866 -0.0135 -0.95 0.0896 -0.00765 -0.48 -1.0113 -0.9485 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I01 compound treatment 0.1075 0.00741 0.52 0.0833 -0.014 -0.87 -0.2439 -0.2406 3120106 ChemDiv3_006865 Cc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N5CCCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I02 compound treatment 0.2566 0.157 11.06 0.1712 0.0739 4.6 11.077 0.9245 3027321 ChemDiv3_006866 CC1CCC2(CC1)Oc3ccccc3C4CC(=NN42)c5ccco5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I03 compound treatment 0.1117 0.0116 0.82 0.0956 -0.00165 -0.1 0.5073 0.6136 3120107 ChemDiv3_006867 CCOP(=S)(OCC)C(O)c1ccccc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I04 compound treatment 0.0999 -1.94E-4 -0.01 0.0906 -0.00665 -0.41 -0.3025 -0.7301 3120108 ChemDiv3_006868 O=C(c1ccccc1)n2nc(nc2NCc3ccco3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I05 compound treatment 0.0951 -0.00499 -0.35 0.0761 -0.0212 -1.32 -1.1806 -0.8661 3027322 ChemDiv3_006869 Oc1nc(nc2n(Cc3ccccc3)nnc12)C(=O)NCc4cccc(Cl)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I06 compound treatment 0.132 0.0319 2.26 0.1107 0.0134 0.84 2.1866 0.909 3120109 ChemDiv3_006870 O=C(Nc1c(oc2ccccc12)C(=O)c3ccccc3)c4cccs4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I07 compound treatment 0.1566 0.0565 3.99 0.1048 0.00755 0.47 3.1564 0.7849 3120110 ChemDiv3_006871 CCc1cc2c(=O)c(coc2c(CN3CCCC(C)C3)c1O)c4nc5ccccc5[nH]4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I08 compound treatment 0.1356 0.0355 2.51 0.115 0.0177 1.1 2.5557 0.932 3027323 ChemDiv3_006872 O=C(Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1)C5CCCCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I09 compound treatment 0.1055 0.00541 0.38 0.0784 -0.0189 -1.17 -0.5596 -0.4534 3120111 ChemDiv3_006873 COc1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I10 compound treatment 0.3513 0.251 17.76 0.2575 0.16 9.97 19.6085 0.9628 3120112 ChemDiv3_006874 COCCN1C(c2c(oc3ccccc3c2=O)C1=O)c4ccc(OC)c(OC)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I11 compound treatment 0.1162 0.0161 1.14 0.0959 -0.00135 -0.08 0.7455 0.653 3027324 ChemDiv3_006875 OC(=O)CSc1nc(ccc1C#N)c2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I12 compound treatment 0.1173 0.0172 1.22 0.1065 0.00925 0.58 1.267 0.9416 3027325 ChemDiv3_006876 CC(C)(C)OC(=O)N1C[C@H]2[C@H](NC(=O)c3nsc(Cl)c3Cl)[C@H]2C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I13 compound treatment 0.268 0.168 11.87 0.2232 0.126 7.84 13.9355 0.9797 3120113 ChemDiv3_006877 NC1=C(CC(=O)N1c2cccc(c2)C(F)(F)F)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I14 compound treatment 0.109 0.00891 0.63 0.1033 0.00605 0.38 0.7113 0.9698 3120114 ChemDiv3_006878 Cc1cc(C)nc(Nc2n[nH]c(n2)c3ccccc3C)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I15 compound treatment 0.1178 0.0177 1.25 0.0951 -0.00215 -0.13 0.7902 0.6278 3027326 ChemDiv3_006879 Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCC(=O)N)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I16 compound treatment 0.1077 0.00761 0.54 0.0968 -4.53E-4 -0.03 0.3602 0.6691 3120115 ChemDiv3_006880 OC(=O)CCN1CN(CCC(=O)O)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I17 compound treatment 0.1097 0.00961 0.68 0.0912 -0.00605 -0.38 0.2137 0.2752 3027327 ChemDiv3_006881 CN(C)c1nc(OCCNS(=O)(=O)c2ccc(C)cc2)nc(n1)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I18 compound treatment 0.1271 0.027 1.91 0.1113 0.014 0.87 1.9681 0.9373 1732213 ChemDiv3_006882 Cc1nc2sc3c(NC4CCCCC4)ncnc3c2c5CC(C)(C)OCc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I19 compound treatment 1.4572 1.36 95.93 1.42 1.32 82.33 126.0479 0.9971 3117823 ChemDiv3_006883 COc1ccc(cc1OC)S(=O)(=O)N(C(=O)C2CCCCC2)c3ccc4oc(=O)sc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I20 compound treatment 0.1128 0.0127 0.9 0.1053 0.00805 0.5 0.9892 0.962 1788191 ChemDiv3_006884 COc1cc2CCN(C3Cc4ccc(OC(=O)C)cc4-c(c1OC)c32)C(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I21 compound treatment 1.4892 1.39 98.19 1.4691 1.37 85.39 129.8083 0.9976 3117824 ChemDiv3_006885 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I22 compound treatment 0.198 0.0979 6.92 0.1886 0.0913 5.69 8.9139 0.9952 3027328 ChemDiv3_006886 O=C(c1ccco1)c2cn(Cc3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I23 mock treatment 0.1059 0.00581 0.41 0.1001 0.00285 0.18 0.4155 0.9295 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 I24 mock treatment 0.1095 0.00941 0.66 0.1025 0.00525 0.33 0.7011 0.9464 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J01 compound treatment 0.1408 0.0407 2.88 0.1035 0.00625 0.39 2.3095 0.7954 3117825 ChemDiv3_006887 CN(CCc1ccccn1)Cc2ccccn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J02 compound treatment 0.1118 0.0117 0.83 0.1066 0.00935 0.58 0.9965 0.9851 3117826 ChemDiv3_006888 Cc1nnc2sc(nn12)c3ccc(NC(=O)COc4ccc(C)cc4)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J03 compound treatment 0.6972 0.597 42.21 0.7508 0.654 40.68 58.6087 0.9998 3027329 ChemDiv3_006889 Nc1c(cc(C#N)c2nc3ccccc3n12)c4nc5ccccc5[nH]4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J04 compound treatment 0.0767 -0.0234 -1.65 0.066 -0.0313 -1.95 -2.5448 -0.9967 3117827 ChemDiv3_006890 CCCN(CCC)S(=O)(=O)c1cccc(c1)c2cn3ccc(C)cc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J05 compound treatment 0.1246 0.0245 1.73 0.1001 0.00285 0.18 1.3502 0.7754 3027330 ChemDiv3_006891 COC(=O)c1n[nH]c2C(=O)N(C(=O)c12)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J06 compound treatment 0.1631 0.063 4.45 0.1132 0.0159 0.99 3.851 0.844 1190486 ChemDiv3_006892 Sc1nc2ccc(cc2o1)S(=O)(=O)Nc3ccccc3Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J07 compound treatment 0.0936 -0.00649 -0.46 0.0884 -0.00885 -0.55 -0.7142 -0.9959 3027331 ChemDiv3_006893 CCCCn1cc(C2CC(=O)N(C2=O)c3ccc(Br)cc3)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J08 compound treatment 0.1611 0.061 4.31 0.148 0.0507 3.16 5.2827 0.9883 3117828 ChemDiv3_006894 CC1CN(CC(C)O1)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J09 compound treatment 0.1087 0.00861 0.61 0.1036 0.00635 0.4 0.7095 0.9781 3117829 ChemDiv3_006895 COc1cc(cc(OC)c1OC)c2nn3c(nnc3s2)c4ccc(cc4)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J10 compound treatment 0.0947 -0.00539 -0.38 0.0843 -0.013 -0.81 -0.8397 -0.9415 3027332 ChemDiv3_006896 OC(=O)CCNC(=O)c1ccc(NC(=O)C(c2ccccc2)c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J11 compound treatment 1.9411 1.84 130.13 1.7396 1.64 102.23 164.3004 0.9929 3117830 ChemDiv3_006897 Cc1nn(c(O)c1C2OC(=O)c3ccccc23)c4nc5ccccc5s4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J12 compound treatment 0.0894 -0.0107 -0.76 0.0671 -0.0302 -1.88 -1.8616 -0.9201 3117831 ChemDiv3_006898 CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J13 compound treatment 0.1329 0.0328 2.32 0.1077 0.0104 0.65 2.0995 0.8718 3027333 ChemDiv3_006899 OC(=O)C1OC(=NC21CC2)c3cccc(Cl)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J14 compound treatment 0.1045 0.00441 0.31 0.0933 -0.00395 -0.25 0.0462 0.1165 3117832 ChemDiv3_006900 COC(=O)C(CC(=O)c1ccc(Br)cc1)n2cncn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J15 compound treatment 0.1092 0.00911 0.64 0.1016 0.00435 0.27 0.6465 0.9259 3027334 ChemDiv3_006901 CCC1CC(CSc2nnc[nH]2)OC1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J16 compound treatment 0.1577 0.0576 4.07 0.1453 0.048 2.99 4.9939 0.9885 3117833 ChemDiv3_006902 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J17 compound treatment 1.2079 1.11 78.3 1.1603 1.06 66.17 102.1574 0.9965 3027335 ChemDiv3_006903 Cc1ccc(cc1)S(=O)(=O)n2c(=O)sc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J18 compound treatment 0.0992 -8.94E-4 -0.06 0.0865 -0.0108 -0.67 -0.5179 -0.7704 3117834 ChemDiv3_006904 Cc1cc2-c3ccccc3NC(c4cccnc4)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J19 compound treatment 2.1409 2.04 144.25 2.1146 2.02 125.57 190.7915 0.9976 3027336 ChemDiv3_006905 FC(F)(F)c1ccccc1NC(=O)C2CCCNC2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J20 compound treatment 0.1076 0.00751 0.53 0.1079 0.0106 0.66 0.8438 0.9939 3117835 ChemDiv3_006906 CC(C)NC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J21 compound treatment 0.1159 0.0158 1.12 0.0863 -0.011 -0.68 0.3079 0.2353 3027337 ChemDiv3_006907 FC(F)(F)c1ccccc1Nc2nc(cs2)c3cccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J22 compound treatment 0.1515 0.0514 3.63 0.1421 0.0448 2.79 4.5432 0.9915 3117836 ChemDiv3_006908 FC(F)(F)c1cc(nc(SCCC(=O)N2CCCc3ccccc23)n1)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J23 mock treatment 0.103 0.00291 0.21 0.1049 0.00765 0.48 0.4818 0.9294 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 J24 mock treatment 0.0952 -0.00489 -0.35 0.1003 0.00305 0.19 -0.1105 -0.2801 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K01 compound treatment 0.1041 0.00401 0.28 0.0851 -0.0122 -0.76 -0.3347 -0.4143 3117837 ChemDiv3_006909 CN(C1CCCCC1)S(=O)(=O)c2ccc(C)c(c2)c3nnc4c5ccccc5c(C)nn34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K02 compound treatment 0.1288 0.0287 2.03 0.1011 0.00385 0.24 1.6041 0.7851 3027338 ChemDiv3_006910 Cc1ccc(cc1)N2C(=O)C3SC(=C(C#N)C(C3C2=O)c4ccco4)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K03 compound treatment 0.1073 0.00721 0.51 0.0863 -0.011 -0.68 -0.1219 -0.1432 3117838 ChemDiv3_006911 CCOc1ccc(cc1)C(Nc2ccccc2)P3(=S)OCCCO3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K04 compound treatment 0.1319 0.0318 2.25 0.0901 -0.00715 -0.45 1.2749 0.5563 3027339 ChemDiv3_006912 CC(C)C(=O)n1nc(nc1NCc2ccccc2)c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K05 compound treatment 0.1111 0.011 0.78 0.0838 -0.0135 -0.84 -0.042 -0.0368 3117839 ChemDiv3_006913 Cc1ccc(CNC(=O)c2nc(O)c3nnn(Cc4ccco4)c3n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K06 compound treatment 0.1149 0.0148 1.05 0.1061 0.00885 0.55 1.1294 0.955 3027340 ChemDiv3_006914 CC(C)C(=O)Nc1c(oc2ccccc12)C(=O)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K07 compound treatment 1.4517 1.35 95.54 1.2113 1.11 69.34 116.5875 0.9876 3117840 ChemDiv3_006915 Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1c4nc5ccccc5s4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K08 compound treatment 0.1096 0.00951 0.67 0.0907 -0.00655 -0.41 0.1867 0.2375 3117841 ChemDiv3_006916 CS(=O)(=O)Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K09 compound treatment 0.0898 -0.0103 -0.73 0.0855 -0.0118 -0.73 -1.0318 -1.0 3027341 ChemDiv3_006917 COc1cccc(Oc2coc3cc(OC(=O)N(C)C)ccc3c2=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K10 compound treatment 0.3159 0.216 15.25 0.2267 0.129 8.06 16.4836 0.9555 3117842 ChemDiv3_006918 Cc1nc(sc1C(=O)OCC=C)N2C(c3c(oc4ccc(F)cc4c3=O)C2=O)c5ccc(O)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K11 compound treatment 0.0774 -0.0227 -1.6 0.0686 -0.0287 -1.78 -2.3954 -0.9986 1615206 ChemDiv3_006919 N#Cc1ccc(nc1SCCN2CCCCC2)C3(CC4CC5CC(C4)C3)C5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K12 compound treatment 0.1084 0.00831 0.59 0.0999 0.00265 0.16 0.5317 0.8719 3117843 ChemDiv3_006920 CCN1CNC(=NC1)Nc2nc(C)c3cc(C)ccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K13 compound treatment 0.118 0.0179 1.27 0.0872 -0.0101 -0.63 0.4525 0.3205 3027494 ChemDiv3_006921 CCOc1csc2nc(C)cc(C)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K14 compound treatment 1.6854 1.59 112.06 1.6565 1.56 97.05 147.8627 0.9974 3117844 ChemDiv3_006922 CCc1ccc(cc1)C2C3=C(CCCC3=O)Nc4nn(c(O)c24)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K15 compound treatment 0.1752 0.0751 5.31 0.1754 0.0781 4.86 7.1934 0.999 3027495 ChemDiv3_006923 Cc1ccccc1OC2C(N(CCc3ccc(F)cc3)C2=O)c4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K16 compound treatment 1.5767 1.48 104.37 1.5828 1.49 92.47 139.186 0.9982 3117845 ChemDiv3_006924 Cn1c2ccc(F)cc2c3nnc(NN)nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K17 compound treatment 0.1341 0.034 2.4 0.1086 0.0113 0.71 2.1991 0.8778 3117846 ChemDiv3_006925 Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc3ccccc3C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K18 compound treatment 0.1033 0.00321 0.23 0.0943 -0.00295 -0.18 0.0303 0.1038 1216864 ChemDiv3_006926 CC(C)CNc1ncnc2c1sc3nc(C(C)C)c4COC(C)(C)Cc4c32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K19 compound treatment 1.131 1.03 72.87 1.2078 1.11 69.12 100.4045 0.9997 3117847 ChemDiv3_006927 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)Oc2ccccc2)c3ccc4oc(=O)sc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K20 compound treatment 0.1248 0.0247 1.75 0.1104 0.0131 0.82 1.8135 0.9403 3027496 ChemDiv3_006928 CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K21 compound treatment 0.1062 0.00611 0.43 0.1049 0.00765 0.48 0.6418 0.9988 3117978 ChemDiv3_006929 CC1(C)CC(=O)C2=C(C1)NC(=NC2c3ccccc3)Nc4nc5ccccc5o4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K22 compound treatment 0.1011 0.00101 0.07 0.1037 0.00645 0.4 0.334 0.8197 3027497 ChemDiv3_006930 CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)CC)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K23 mock treatment 0.1086 0.00851 0.6 0.0915 -0.00575 -0.36 0.1719 0.2457 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 K24 mock treatment 0.1027 0.00261 0.18 0.0945 -0.00275 -0.17 0.0091 0.0361 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L01 compound treatment 0.1139 0.0138 0.98 0.0977 4.47E-4 0.03 0.7097 0.727 3117979 ChemDiv3_006931 CC(C)n1cc(cn1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L02 compound treatment 0.31 0.21 14.84 0.2482 0.151 9.4 17.135 0.9757 3117980 ChemDiv3_006932 COc1ccc(cc1)C2NC(=O)c3c4CCCc4sc3N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L03 compound treatment 0.1093 0.00921 0.65 0.0991 0.00185 0.11 0.5414 0.8193 3027540 ChemDiv3_006933 CC(C)CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L04 compound treatment 0.0878 -0.0123 -0.87 0.0796 -0.0177 -1.1 -1.3914 -0.9932 3117981 ChemDiv3_006934 O=S(=O)(N1CCCCC1)c2cccc(c2)c3cn4ccccc4n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L05 compound treatment 0.1214 0.0213 1.51 0.1088 0.0115 0.72 1.5731 0.9427 3027541 ChemDiv3_006935 COC(=O)c1n[nH]c2C(=O)N(C3CCCCC3)C(=O)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L06 compound treatment 0.102 0.00191 0.13 0.0903 -0.00695 -0.43 -0.2108 -0.4649 3117982 ChemDiv3_006936 Cn1c(=O)n(C)c2cc(ccc12)S(=O)(=O)NCCC(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L07 compound treatment 0.0943 -0.00579 -0.41 0.0965 -7.53E-4 -0.05 -0.3227 -0.7829 1330090 ChemDiv3_006937 COc1cc2CCN(CCC(=O)O)Cc2cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L08 compound treatment 0.1101 0.01 0.71 0.1041 0.00685 0.43 0.8015 0.9706 3117983 ChemDiv3_006938 OC(=O)c1ccc2nc(sc2c1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L09 compound treatment 0.1705 0.0704 4.98 0.1407 0.0434 2.7 5.4312 0.9589 3117984 ChemDiv3_006939 C(c1nnc2sc(Nc3ccccc3)nn12)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L10 compound treatment 0.0967 -0.00339 -0.24 0.0853 -0.012 -0.74 -0.6957 -0.89 3027542 ChemDiv3_006940 O/N=C(/C(=O)NCC1CCNCC1)\c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L11 compound treatment 0.0997 -3.94E-4 -0.03 0.0944 -0.00285 -0.18 -0.1453 -0.8081 3117985 ChemDiv3_006941 Cc1nonc1OCC2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L12 compound treatment 0.085 -0.0151 -1.07 0.0782 -0.0191 -1.19 -1.593 -0.9986 3117986 ChemDiv3_006942 COC(=O)c1ccccc1NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L13 compound treatment 0.115 0.0149 1.05 0.0927 -0.00455 -0.28 0.5446 0.4992 3027543 ChemDiv3_006943 Cc1ccccc1N2C(=O)c3ccccc3S2(=O)=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L14 compound treatment 0.4422 0.342 24.18 0.4431 0.346 21.53 32.3206 0.9983 3117987 ChemDiv3_006944 OCCN1CCOC2(O)C1=C/C(=N\S(=O)(=O)c3ccccc3)/c4ccccc42 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L15 compound treatment 0.1034 0.00331 0.23 0.0952 -0.00205 -0.13 0.0749 0.2811 3027544 ChemDiv3_006945 CC(C)CNCC1COc2ccccc2O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L16 compound treatment 0.1598 0.0597 4.22 0.1562 0.0589 3.67 5.5786 0.9976 3117988 ChemDiv3_006946 OC(=O)C1CCCN1S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L17 compound treatment 1.643 1.54 109.06 1.5325 1.44 89.34 140.2859 0.9951 3027545 ChemDiv3_006947 OC(=O)c1ccc(NC(=O)CSC2c3ccccc3Oc4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L18 compound treatment 0.0855 -0.0146 -1.03 0.0769 -0.0204 -1.27 -1.6252 -0.9948 3117989 ChemDiv3_006948 COc1ccc(cc1)C2Nc3ccccc3-c4cc(C)nn24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L19 compound treatment 0.0875 -0.0126 -0.89 0.0957 -0.00155 -0.1 -0.6978 -0.7793 3027546 ChemDiv3_006949 CC(=O)N1CCc2cc3nc(C)cc(C)c3cc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L20 compound treatment 0.2135 0.113 8.02 0.2081 0.111 6.9 10.5469 0.9972 3117990 ChemDiv3_006950 COc1ccc(OCCn2cc(C(=O)C(C)(C)C)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L21 compound treatment 0.1285 0.0284 2.01 0.1105 0.0132 0.82 2.0028 0.9227 3027547 ChemDiv3_006951 Cc1oc(cc1c2nn3c(nnc3s2)c4ccco4)c5ccc(Cl)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L22 compound treatment 0.2599 0.16 11.3 0.2349 0.138 8.57 14.0456 0.9907 3117991 ChemDiv3_006952 FC(F)(F)c1cc(nc(SCCC(=O)NCCc2ccccc2)n1)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L23 mock treatment 0.1006 5.06E-4 0.04 0.1006 0.00335 0.21 0.1726 0.8166 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 L24 mock treatment 0.0963 -0.00379 -0.27 0.0994 0.00215 0.13 -0.0951 -0.3175 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M01 compound treatment 0.0905 -0.00959 -0.68 0.0754 -0.0219 -1.36 -1.4413 -0.9483 3027548 ChemDiv3_006953 CCCCN(C)S(=O)(=O)c1ccc(C)c(c1)c2nnc3c4ccccc4c(C)nn23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M02 compound treatment 0.106 0.00591 0.42 0.0949 -0.00235 -0.15 0.1916 0.4331 3117992 ChemDiv3_006954 Cc1ccc2nc(oc2c1)c3cccc(n3)c4nc5ccc(C)cc5o4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M03 compound treatment 0.2853 0.185 13.09 0.0962 -0.00105 -0.07 9.2105 0.7036 3117993 ChemDiv3_006955 Cc1ccc(NC(=O)CC2(C(=O)c3ccccc3C2=O)c4ccc(Br)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M04 compound treatment 0.074 -0.0261 -1.84 0.0682 -0.0291 -1.81 -2.5829 -1.0 3027549 ChemDiv3_006956 CC(=O)n1nc(nc1NCc2ccc(F)cc2)c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M05 compound treatment 0.1052 0.00511 0.36 0.0919 -0.00535 -0.33 0.0196 0.0399 3117994 ChemDiv3_006957 Oc1nc(nc2n(Cc3ccc4OCOc4c3)nnc12)C(=O)Nc5ccccc5Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M06 compound treatment 0.1531 0.053 3.75 0.1238 0.0265 1.65 3.8177 0.9323 3027550 ChemDiv3_006958 COc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M07 compound treatment 0.0989 -0.00119 -0.08 0.0905 -0.00675 -0.42 -0.3569 -0.8324 3117995 ChemDiv3_006959 CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1c4ccc(OC)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M08 compound treatment 0.2174 0.117 8.29 0.1529 0.0556 3.46 8.3123 0.925 3027551 ChemDiv3_006960 Clc1ccc(NC(=O)CN2C(=O)COc3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M09 compound treatment 0.1138 0.0137 0.97 0.1005 0.00325 0.2 0.828 0.8366 3117996 ChemDiv3_006961 CCOc1ccccc1Oc2c(C)oc3cc(O)ccc3c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M10 compound treatment 1.1304 1.03 72.83 0.6534 0.556 34.62 75.9737 0.9422 3117997 ChemDiv3_006962 Cc1ccc(nc1)N2C(c3c(oc4cc(C)c(C)cc4c3=O)C2=O)c5ccc(O)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M11 compound treatment 0.1878 0.0877 6.2 0.139 0.0417 2.6 6.2211 0.9255 1531927 ChemDiv3_006963 N#Cc1ccc(nc1SCc2ccccn2)C3(CC4CC5CC(C4)C3)C5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M12 compound treatment 0.1052 0.00511 0.36 0.0942 -0.00305 -0.19 0.1208 0.2962 3117998 ChemDiv3_006964 CCCCN1CNC(=NC1)Nc2nc(C)c3ccccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M13 compound treatment 0.9483 0.848 59.95 0.7122 0.615 38.28 69.46 0.9765 3027552 ChemDiv3_006965 CCC1CCc2[nH]c(=S)c(C#N)c(c2C1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M14 compound treatment 0.1559 0.0558 3.94 0.125 0.0277 1.73 4.0105 0.9313 3117999 ChemDiv3_006966 O=C(CN1C(=O)CSC1=O)Nc2ccccc2N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M15 compound treatment 0.1174 0.0173 1.22 0.0933 -0.00395 -0.25 0.691 0.5538 3118000 ChemDiv3_006967 COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4ccc(OC)c(OC)c4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M16 compound treatment 1.4661 1.37 96.55 1.4337 1.34 83.19 127.0957 0.9972 3027553 ChemDiv3_006968 CCn1c2ccc(F)cc2c3nnc(NN)nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M17 compound treatment 0.089 -0.0111 -0.78 0.0808 -0.0165 -1.02 -1.2786 -0.9913 3118001 ChemDiv3_006969 Oc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1c4nc5ccccc5o4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M18 compound treatment 0.0781 -0.022 -1.55 0.0689 -0.0284 -1.76 -2.3472 -0.998 1296351 ChemDiv3_006970 CCN(CC)CCNc1ncnc2c1sc3nc(C(C)C)c4CCCCc4c32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M19 compound treatment 1.3836 1.28 90.72 1.2931 1.2 74.43 116.784 0.9952 3118002 ChemDiv3_006971 COc1ccc(cc1OC)S(=O)(=O)N(C(=O)Oc2ccccc2)c3ccc4oc(=O)sc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M20 compound treatment 0.1296 0.0295 2.09 0.1086 0.0113 0.71 1.9742 0.8965 3027554 ChemDiv3_006972 CN/C=C/1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M21 compound treatment 0.2398 0.14 9.88 0.224 0.127 7.89 12.5612 0.9938 3118003 ChemDiv3_006973 COc1ccccc1C2C(=C3N=C(N)c4ccccc4N3C5=C2C(=O)CCC5)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M22 compound treatment 0.0941 -0.00599 -0.42 0.0992 0.00195 0.12 -0.2139 -0.4854 3027555 ChemDiv3_006974 Fc1cnc(nc1N2CCc3ccccc23)N4CCc5ccccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M23 mock treatment 0.0938 -0.00629 -0.44 0.1032 0.00595 0.37 -0.0528 -0.0913 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 M24 mock treatment 0.1007 6.06E-4 0.04 0.0972 -5.31E-5 0.0 0.028 0.6506 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N01 compound treatment 0.1422 0.0421 2.98 0.1099 0.0126 0.79 2.6611 0.8644 1879463 ChemDiv3_006975 CSc1nnc2nc3n(C)c4ccccc4c3nn12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N02 compound treatment 0.1957 0.0956 6.76 0.1072 0.00995 0.62 5.2163 0.7687 3118004 ChemDiv3_006976 COc1ccc(cc1)c2nc(SC)c3COC(C)(C)Cc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N03 compound treatment 0.1054 0.00531 0.38 0.0999 0.00265 0.16 0.3817 0.9318 3027605 ChemDiv3_006977 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N04 compound treatment 0.2249 0.125 8.82 0.1738 0.0765 4.76 9.607 0.9582 3118005 ChemDiv3_006978 CCOc1cc(ccc1O)C2N(CCc3ccc(OC)cc3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N05 compound treatment 0.0963 -0.00379 -0.27 0.1078 0.0105 0.66 0.2746 0.3872 3027606 ChemDiv3_006979 COC(=O)c1n[nH]c2C(=O)N(Cc3ccccc3)C(=O)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N06 compound treatment 0.0986 -0.00149 -0.11 0.084 -0.0133 -0.82 -0.658 -0.7912 3118006 ChemDiv3_006980 COc1ccc(cc1)N(C(=O)C(C)C)S(=O)(=O)c2cccc3cccnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N07 compound treatment 0.1062 0.00611 0.43 0.1058 0.00855 0.53 0.6814 0.9946 1477484 ChemDiv3_006981 CNCc1cc2ccccc2o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N08 compound treatment 0.0974 -0.00269 -0.19 0.0866 -0.0107 -0.66 -0.6035 -0.8748 3118135 ChemDiv3_006982 COc1ccccc1C(CCNCc2ccccc2)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N09 compound treatment 0.0771 -0.023 -1.63 0.0752 -0.0221 -1.37 -2.1199 -0.9965 3027607 ChemDiv3_006983 C(Cc1ccccc1)c2nn3c(COc4ccccc4)nnc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N10 compound treatment 0.0999 -1.94E-4 -0.01 0.0954 -0.00185 -0.12 -0.0912 -0.7855 3118136 ChemDiv3_006984 O/N=C/c1ccc(cn1)C(=O)NCC2CCCO2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N11 compound treatment 0.0884 -0.0117 -0.83 0.0847 -0.0126 -0.78 -1.137 -0.9996 1579314 ChemDiv3_006985 COc1cccc(Nc2cc(C)c3ccccc3n2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N12 compound treatment 0.0961 -0.00399 -0.28 0.089 -0.00825 -0.51 -0.5629 -0.9602 3118137 ChemDiv3_006986 CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)NCC=C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N13 compound treatment 0.1127 0.0126 0.89 0.0945 -0.00275 -0.17 0.5089 0.5608 3118138 ChemDiv3_006987 COc1ccc(cc1)N2C(=O)c3ccccc3S2(=O)=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N14 compound treatment 0.092 -0.00809 -0.57 0.084 -0.0133 -0.82 -0.9878 -0.984 3027608 ChemDiv3_006988 Cc1oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N15 compound treatment 0.1034 0.00331 0.23 0.0947 -0.00255 -0.16 0.0529 0.1871 3118139 ChemDiv3_006989 Cc1ccc2nc(O)c(cc2c1)c3noc(n3)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N16 compound treatment 0.1026 0.00251 0.18 0.0855 -0.0118 -0.73 -0.392 -0.5208 3118140 ChemDiv3_006990 CCC(NCC(O)Cn1c2ccccc2c3ccccc13)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N17 compound treatment 0.124 0.0239 1.69 0.1262 0.0289 1.8 2.4689 0.9995 3027609 ChemDiv3_006991 O=C1C(Oc2ccccc2)C(N1C3CCCC3)c4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N18 compound treatment 0.0929 -0.00719 -0.51 0.0826 -0.0147 -0.91 -1.0045 -0.9619 3118141 ChemDiv3_006992 Cc1cc2-c3cc(C)ccc3NC(c4cccnc4)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N19 compound treatment 0.0937 -0.00639 -0.45 0.0916 -0.00565 -0.35 -0.5684 -0.9923 1141558 ChemDiv3_006993 C=CC1CN2CCC1CC2C(OC(=O)c3ccco3)c4ccnc5ccccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N20 compound treatment 0.1309 0.0308 2.18 0.1336 0.0363 2.26 3.1395 0.9998 3027610 ChemDiv3_006994 Cc1ccccc1OCCCn2cc(C(=O)C(C)(C)C)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N21 compound treatment 0.0952 -0.00489 -0.35 0.0893 -0.00795 -0.5 -0.5946 -0.9846 3118142 ChemDiv3_006995 Clc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(c5ccccc5)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N22 compound treatment 0.0842 -0.0159 -1.12 0.0843 -0.013 -0.81 -1.3645 -0.9868 3118143 ChemDiv3_006996 FC(F)(F)c1cc(nc(SCCC(=O)NCc2ccncc2)n1)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N23 mock treatment 0.0946 -0.00549 -0.39 0.0973 4.69E-5 0.0 -0.2725 -0.7018 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 N24 mock treatment 0.0943 -0.00579 -0.41 0.0883 -0.00895 -0.56 -0.6836 -0.9885 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O01 compound treatment 0.1071 0.00701 0.5 0.1527 0.0554 3.45 2.7906 0.8004 3027611 ChemDiv3_006997 COc1ccc(cc1S(=O)(=O)NC(C)(C)C)c2nnc3c4ccccc4c(C)nn23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O02 compound treatment 0.1491 0.049 3.46 0.0868 -0.0105 -0.65 1.9893 0.5644 3118144 ChemDiv3_006998 C(c1ccc2[nH]cnc2c1)c3ccc4[nH]cnc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O03 compound treatment 0.0992 -8.94E-4 -0.06 0.0851 -0.0122 -0.76 -0.5796 -0.7635 3027612 ChemDiv3_006999 NC(=N)NC(=N)Nc1ccccc1Br 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O04 compound treatment 0.0838 -0.0163 -1.15 0.0755 -0.0218 -1.35 -1.7718 -0.9968 3118145 ChemDiv3_007000 COc1ccc(CC(=O)n2nc(nc2NCc3ccco3)c4ccc(Cl)cc4)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O05 compound treatment 0.093 -0.00709 -0.5 0.082 -0.0153 -0.95 -1.0259 -0.9555 3027613 ChemDiv3_007001 CCc1nnc(Cn2nnc3c(O)nc(nc23)C(=O)Nc4ccc(C)cc4)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O06 compound treatment 0.0933 -0.00679 -0.48 0.0822 -0.0151 -0.94 -1.0021 -0.9518 3118146 ChemDiv3_007002 Clc1ccc(cc1)C(=O)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O07 compound treatment 0.0845 -0.0156 -1.1 0.0844 -0.0129 -0.8 -1.3451 -0.9876 3118147 ChemDiv3_007003 COc1ccc(cc1)c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O08 compound treatment 0.1004 3.06E-4 0.02 0.1007 0.00345 0.21 0.167 0.7745 3027614 ChemDiv3_007004 Cc1nn2c(nnc2c3ccccc13)c4ccc(NC(=O)c5ccccc5Cl)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O09 compound treatment 0.0889 -0.0112 -0.79 0.0811 -0.0162 -1.01 -1.2704 -0.993 3118148 ChemDiv3_007005 Cc1ccc(OCC(O)Cn2c(=N)n(CC=C)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O10 compound treatment 0.1051 0.00501 0.35 0.1025 0.00525 0.33 0.4811 0.9992 3027615 ChemDiv3_007006 Cc1ccc(Cn2cc(CO)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O11 compound treatment 0.2385 0.138 9.78 0.2375 0.14 8.73 13.0904 0.9984 1633269 ChemDiv3_007007 CC(C)(C)C(=O)CSc1nc2C3CCN(CC3)c2cc1C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O12 compound treatment 0.0925 -0.00759 -0.54 0.0867 -0.0106 -0.66 -0.844 -0.995 3027616 ChemDiv3_007008 CCCCN1CNC(=NC1)Nc2nc3ccccc3o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O13 compound treatment 0.1662 0.0661 4.67 0.1185 0.0212 1.32 4.2392 0.8729 3118149 ChemDiv3_007009 Cc1[nH]nc2OC(=C(C#N)C3(CCN(CC3)C(=O)c4ccccc4)c12)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O14 compound treatment 0.1061 0.00601 0.42 0.1046 0.00735 0.46 0.6236 0.9993 3027617 ChemDiv3_007010 CCN1C(c2ccccc2)n3c(nc4ccccc34)-c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O15 compound treatment 0.1531 0.053 3.75 0.1549 0.0576 3.59 5.1865 0.9998 3118150 ChemDiv3_007011 COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2Cc4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O16 compound treatment 0.1352 0.0351 2.48 0.1127 0.0154 0.96 2.4345 0.9148 3027618 ChemDiv3_007012 FC(F)(F)c1cccc2c3nc4ccccc4nc3[nH]c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O17 compound treatment 0.124 0.0239 1.69 0.1235 0.0262 1.63 2.3501 0.9999 3118151 ChemDiv3_007013 COC(=O)C1=NN(C2C1C(=O)N(C2=O)c3ccccc3OC)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O18 compound treatment 0.0784 -0.0217 -1.53 0.1081 0.0108 0.68 -0.6069 -0.3622 1305651 ChemDiv3_007014 CC(C)c1nc2sc3c(NCC4CCCO4)ncnc3c2c5CCCCc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O19 compound treatment 1.0755 0.975 68.95 1.053 0.956 59.49 90.8173 0.9973 3027619 ChemDiv3_007015 CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O20 compound treatment 0.827 0.727 51.38 0.2027 0.105 6.56 40.9727 0.791 1486140 ChemDiv3_007016 CC1=C(Cc2cc3ccc(=O)oc3cc2O)CC(C)(C)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O21 compound treatment 0.2228 0.123 8.67 0.1957 0.0984 6.13 10.466 0.9855 3118152 ChemDiv3_007017 CC1(C)CC(=O)C2=C(C1)N3C(=C(C#N)C2c4cccnc4)N=C(N)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O22 compound treatment 0.1214 0.0213 1.51 0.1201 0.0228 1.42 2.0705 0.9996 3027672 ChemDiv3_007018 OC(=O)Cn1c2ccc(Br)cc2c3nc4ccccc4nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O23 mock treatment 0.1037 0.00361 0.25 0.0893 -0.00795 -0.5 -0.1698 -0.3049 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 O24 mock treatment 0.1099 0.00981 0.69 0.091 -0.00625 -0.39 0.2149 0.2703 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P01 compound treatment 0.1153 0.0152 1.07 0.0913 -0.00595 -0.37 0.498 0.438 3118153 ChemDiv3_007019 C(Sc1nnc-2c(OC=Nc3ccccc32)n1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P02 compound treatment 0.0933 -0.00679 -0.48 0.0958 -0.00145 -0.09 -0.4035 -0.8258 3027673 ChemDiv3_007020 Cc1cc(C)nc(SCc2cnc(C)nc2N)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P03 compound treatment 0.0964 -0.00369 -0.26 0.0938 -0.00345 -0.21 -0.3366 -0.9953 3118154 ChemDiv3_007021 Cc1cc(C)c(C(=O)/C=C(\N2CCCC2)/C(F)(F)F)c(=O)[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P04 compound treatment 1.2622 1.16 82.14 1.494 1.4 86.94 119.5585 0.9996 1726419 ChemDiv3_007022 Cc1[nH]c2ccc(cc2c1CC(=O)O)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P05 compound treatment 0.5985 0.498 35.23 0.6609 0.564 35.08 49.7187 1.0 3118155 ChemDiv3_007023 COc1ccc(cc1)C2N(OC(=O)N2c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P06 compound treatment 0.0839 -0.0162 -1.14 0.0768 -0.0205 -1.27 -1.7096 -0.9986 3027674 ChemDiv3_007024 CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)/Sc4cc(OC)ccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P07 compound treatment 0.116 0.0159 1.12 0.1085 0.0112 0.7 1.29 0.974 3118156 ChemDiv3_007025 COc1ccc(cc1OC)c2onc3ccc4c5ccccc5oc4c23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P08 compound treatment 0.1706 0.0705 4.98 0.1491 0.0518 3.23 5.8059 0.9779 3118157 ChemDiv3_007026 Cc1ccc(cc1)S(=O)(=O)NCCC(c2ccco2)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P09 compound treatment 0.0982 -0.00189 -0.13 0.1001 0.00285 0.18 0.0306 0.138 3027675 ChemDiv3_007027 OC(=O)CCN/C=C/1\C(=O)Oc2ccccc2C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P10 compound treatment 0.0974 -0.00269 -0.19 0.0895 -0.00775 -0.48 -0.4759 -0.9173 3027676 ChemDiv3_007028 O/N=C/C(=O)NCc1ccccn1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P11 compound treatment 0.9838 0.884 62.46 0.7778 0.681 42.36 74.1216 0.9821 3118158 ChemDiv3_007029 COc1ccc(Nc2nc3ccc(C)cc3nc2Nc4ccc(OC)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P12 compound treatment 0.088 -0.0121 -0.85 0.084 -0.0133 -0.82 -1.1878 -0.9998 3118159 ChemDiv3_007030 CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)N4CCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P13 compound treatment 0.119 0.0189 1.34 0.0938 -0.00345 -0.21 0.793 0.5859 3027677 ChemDiv3_007031 COCc1cc(C)nc2sc(C(=O)N3CCN(CC3)c4ccccc4)c(N)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P14 compound treatment 0.0807 -0.0194 -1.37 0.0844 -0.0129 -0.8 -1.535 -0.9671 3118160 ChemDiv3_007032 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1Sc3nc[nH]n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P15 compound treatment 0.078 -0.0221 -1.56 0.0758 -0.0215 -1.34 -2.0485 -0.997 1714084 ChemDiv3_007033 COc1ccc(Br)cc1S(=O)(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P16 compound treatment 0.0972 -0.00289 -0.2 0.0886 -0.00865 -0.54 -0.5255 -0.9121 3118289 ChemDiv3_007034 CSc1nc2NC(C)(C)CC(=O)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P17 compound treatment 0.13 0.0299 2.11 0.1238 0.0265 1.65 2.6632 0.9926 3118290 ChemDiv3_007035 COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(OC)c(OC)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P18 compound treatment 0.1033 0.00321 0.23 0.0955 -0.00175 -0.11 0.0831 0.3303 3027678 ChemDiv3_007036 Cc1cc2-c3cccc(C)c3NC(/C=C\c4ccccc4)n2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P19 compound treatment 0.0817 -0.0184 -1.3 0.0912 -0.00605 -0.38 -1.1858 -0.876 1446881 ChemDiv3_007037 CCOC(=O)NC1CCS(=O)(=O)C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P20 compound treatment 0.0945 -0.00559 -0.4 0.0868 -0.0105 -0.65 -0.7397 -0.9715 3027679 ChemDiv3_007038 CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P21 compound treatment 0.1069 0.00681 0.48 0.0916 -0.00565 -0.35 0.0914 0.1533 3118291 ChemDiv3_007039 COC(=O)CC1N(CCNC1=O)C(=O)NS(=O)(=O)c2ccc(C)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P22 compound treatment 0.1795 0.0794 5.61 0.171 0.0737 4.59 7.2146 0.995 3118292 ChemDiv3_007040 FC(F)(F)c1cc(nc(SCCC(=O)Nc2ccccc2)n1)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P23 mock treatment 0.0974 -0.00269 -0.19 0.0907 -0.00655 -0.41 -0.4231 -0.9398 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2020 P24 mock treatment 0.1141 0.014 0.99 0.0919 -0.00535 -0.33 0.4644 0.4446 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A01 compound treatment 0.1413 0.0412 2.91 0.1455 0.0425 2.64 3.9294 0.9988 3027680 ChemDiv3_007041 FC(F)(F)c1cc(nc(SCCCC(=O)NC2CCCC2)n1)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A02 compound treatment 0.0996 -4.81E-4 -0.03 0.0927 -0.0103 -0.64 -0.4787 -0.7435 3118293 ChemDiv3_007042 CC(C)CCNC(=O)c1c(C)oc2C(=O)c3ccccc3C(=O)c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A03 compound treatment 0.1035 0.00342 0.24 0.0996 -0.00343 -0.21 0.0199 0.0617 1788862 ChemDiv3_007043 O=C(Nc1cccnc1)c2nc3ncccn3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A04 compound treatment 0.1056 0.00552 0.39 0.0946 -0.00843 -0.52 -0.0952 -0.1456 1875739 ChemDiv3_007044 OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A05 compound treatment 0.1213 0.0212 1.5 0.1003 -0.00273 -0.17 0.9404 0.623 3027681 ChemDiv3_007045 COC(=O)CSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A06 compound treatment 0.0749 -0.0252 -1.78 0.079 -0.024 -1.5 -2.3162 -0.9963 3118294 ChemDiv3_007046 COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A07 compound treatment 1.9375 1.84 129.88 1.6674 1.56 97.37 160.6891 0.9899 3027682 ChemDiv3_007047 CCSC1=C(C#N)C(=O)NC(CO)S1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A08 compound treatment 1.2787 1.18 83.31 1.0512 0.948 59.02 100.6406 0.9857 3118295 ChemDiv3_007048 Clc1ccc(cc1)C2C3=C(Nc4ccccc4S2(=O)=O)c5ccccc5C3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A09 compound treatment 0.1078 0.00772 0.55 0.109 0.00597 0.37 0.6486 0.9825 3118296 ChemDiv3_007049 CC1(C)OC[C@H](O1)[C@H](O)P(=O)(c2ccccc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A10 compound treatment 0.104 0.00392 0.28 0.1044 0.00137 0.09 0.2562 0.8839 3027683 ChemDiv3_007050 CC(C)N1CNC(=NC1)Nc2nc3ccccc3o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A11 compound treatment 0.1013 0.00122 0.09 0.0969 -0.00613 -0.38 -0.2089 -0.534 3118297 ChemDiv3_007051 CCOc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)N4C(C)CCCC4C)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A12 compound treatment 0.0979 -0.00218 -0.15 0.1011 -0.00193 -0.12 -0.194 -0.9924 3027684 ChemDiv3_007052 CC(C)CCN1C(=O)c2ccc(cc2C1=O)C3(CC4CC5CC(C4)C3)C5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A13 compound treatment 0.1656 0.0655 4.63 0.1381 0.0351 2.18 4.8182 0.9411 3118298 ChemDiv3_007053 CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A14 compound treatment 0.0905 -0.00958 -0.68 0.0936 -0.00943 -0.59 -0.8939 -0.9975 1748461 ChemDiv3_007054 CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc23)nc1N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A15 compound treatment 0.1046 0.00452 0.32 0.1001 -0.00293 -0.18 0.0969 0.2634 3027685 ChemDiv3_007055 COc1ccc(cc1)N2CCc3c2n4c5ccccc5nc4c(C#N)c3C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A16 compound treatment 0.0982 -0.00188 -0.13 0.1032 1.7E-4 0.01 -0.0865 -0.6488 3118299 ChemDiv3_007056 O=C(CSc1nc2ccccc2nc1N3CCOCC3)NCc4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A17 compound treatment 0.106 0.00592 0.42 0.0957 -0.00733 -0.46 -0.0268 -0.0433 3027686 ChemDiv3_007057 Cn1c(=O)[nH]c(=O)c2n(CC=C)cnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A18 compound treatment 0.9883 0.888 62.78 0.2902 0.187 11.65 52.6322 0.8242 3118300 ChemDiv3_007058 Oc1ccc2c(CSc3cccc4cccnc34)cc(=O)oc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A19 compound treatment 0.1122 0.0121 0.86 0.1029 -1.3E-4 -0.01 0.6 0.7004 1612422 ChemDiv3_007059 Cc1cc(O)nc(SCc2cn3c(C)cc(C)nc3n2)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A20 compound treatment 0.1033 0.00322 0.23 0.1108 0.00777 0.48 0.5029 0.9408 3027740 ChemDiv3_007060 CN(C)C1=NC(N=C(O1)c2ccccc2)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A21 compound treatment 1.1349 1.03 73.15 0.6741 0.571 35.55 76.856 0.9451 3118301 ChemDiv3_007061 S1C(C(=Nc2ccccc12)c3ccccc3)c4nc5ccccc5[nH]4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A22 compound treatment 0.1184 0.0183 1.29 0.108 0.00497 0.31 1.1343 0.8521 3027741 ChemDiv3_007062 CN(C)C1=NC(c2c(C)nn(c2O1)c3ccccc3)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A23 mock treatment 0.0972 -0.00288 -0.2 0.098 -0.00503 -0.31 -0.3654 -0.9783 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 A24 mock treatment 0.1058 0.00572 0.4 0.1009 -0.00213 -0.13 0.1921 0.4515 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B01 compound treatment 0.1536 0.0535 3.78 0.1496 0.0466 2.9 4.7246 0.9914 1198210 ChemDiv3_007063 Oc1c(ccc2cccnc12)C(N3CCCC3)c4ccncc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B02 compound treatment 0.0937 -0.00638 -0.45 0.098 -0.00503 -0.31 -0.5403 -0.9841 1284982 ChemDiv3_007064 OCCNC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B03 compound treatment 1.497 1.4 98.74 1.1512 1.05 65.24 115.9528 0.9798 1247906 ChemDiv3_007065 CC(C)C(c1c(C)[nH]c2ccccc12)c3c(C)[nH]c4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B04 compound treatment 0.1054 0.00532 0.38 0.1001 -0.00293 -0.18 0.1369 0.3276 3027742 ChemDiv3_007066 Cc1ccc(NC(=O)CSC(=N)N)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B05 compound treatment 1.0527 0.953 67.34 0.9137 0.811 50.46 83.2931 0.9899 3118302 ChemDiv3_007067 COc1ccc2cc(sc(=O)c2c1OC)C(=O)Nc3ccc(O)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B06 compound treatment 0.0777 -0.0224 -1.58 0.081 -0.022 -1.37 -2.0882 -0.9975 1627380 ChemDiv3_007068 CCN(CC)Cn1cnc2c(SC)ncnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B07 compound treatment 0.1076 0.00752 0.53 0.105 0.00197 0.12 0.4625 0.848 3118303 ChemDiv3_007069 CC1(C)C2(C)CCC1(C(=O)O)c3nc4ccc5ncccc5c4nc32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B08 compound treatment 0.1302 0.0301 2.13 0.1357 0.0327 2.03 2.9433 0.9997 3027743 ChemDiv3_007070 Clc1ccc(CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B09 compound treatment 0.1174 0.0173 1.22 0.1041 0.00107 0.07 0.9127 0.7445 3118304 ChemDiv3_007071 Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B10 compound treatment 0.0887 -0.0114 -0.8 0.0904 -0.0126 -0.79 -1.1247 -0.9999 1618272 ChemDiv3_007072 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OC(C)(C)Oc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B11 compound treatment 0.0876 -0.0125 -0.88 0.0938 -0.00923 -0.57 -1.0301 -0.9784 3027744 ChemDiv3_007073 Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3ccco3)s2)S(=O)(=O)c4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B12 compound treatment 0.1026 0.00252 0.18 0.0894 -0.0136 -0.85 -0.474 -0.5468 3118305 ChemDiv3_007074 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B13 compound treatment 0.0854 -0.0147 -1.04 0.0916 -0.0114 -0.71 -1.2369 -0.983 3118306 ChemDiv3_007075 COc1ccc(cc1)C2C(=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c23)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B14 compound treatment 0.3323 0.232 16.41 0.2847 0.182 11.31 19.6024 0.9835 1516177 ChemDiv3_007076 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n(Cc5ccccc5)c(=S)[nH]c4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B15 compound treatment 0.0962 -0.00388 -0.27 0.0986 -0.00443 -0.28 -0.389 -1.0 3118307 ChemDiv3_007077 CN(C)CCn1c(C)cc2OC(=C(C#N)C(c3ccncc3)c2c1=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B16 compound treatment 0.0785 -0.0216 -1.53 0.0805 -0.0225 -1.4 -2.0703 -0.9991 3027745 ChemDiv3_007078 CCOc1ccc(NC(=O)CCNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B17 compound treatment 0.0895 -0.0106 -0.75 0.0872 -0.0158 -0.99 -1.2256 -0.9908 3118308 ChemDiv3_007079 Fc1ccc(NP2(=O)COc3ccccc3OC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B18 compound treatment 0.1634 0.0633 4.48 0.1499 0.0469 2.92 5.2276 0.9785 3118309 ChemDiv3_007080 CC1(C)CC(=O)C2=C(C1)N(CCN3CCOCC3)C4=C(C2c5cccc(Cl)c5)C(=O)CC(C)(C)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B19 compound treatment 0.095 -0.00508 -0.36 0.0882 -0.0148 -0.92 -0.9067 -0.9154 3027746 ChemDiv3_007081 CC[n+]1c(/C=C/2\SC=CN2C)cc(C)c3cc(OC)c4ccccc4c13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B20 compound treatment 0.1624 0.0623 4.4 0.154 0.051 3.17 5.3581 0.987 3118310 ChemDiv3_007082 CCOC(=O)c1cnc2c(OC)cccc2c1N3CC(C)CC(C)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B21 compound treatment 0.0976 -0.00248 -0.18 0.0918 -0.0112 -0.7 -0.6183 -0.8579 3027747 ChemDiv3_007083 S(c1ccc(/C=N/c2cccc3ccccc23)o1)c4nnnn4c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B22 compound treatment 0.0942 -0.00588 -0.42 0.0909 -0.0121 -0.76 -0.8278 -0.9605 3118432 ChemDiv3_007084 CCOc1ccc2n(CC)/c(=N/C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B23 mock treatment 0.1058 0.00572 0.4 0.1006 -0.00243 -0.15 0.1789 0.4145 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 B24 mock treatment 0.0969 -0.00318 -0.22 0.096 -0.00703 -0.44 -0.4684 -0.9521 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C01 compound treatment 0.0922 -0.00788 -0.56 0.0953 -0.00773 -0.48 -0.7341 -0.9973 3027748 ChemDiv3_007085 FC(F)(F)c1cc(nc(OCC(=O)NCC=C)n1)c2cccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C02 compound treatment 0.1108 0.0107 0.76 0.1193 0.0163 1.01 1.2518 0.9898 3118433 ChemDiv3_007086 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C03 compound treatment 0.1129 0.0128 0.91 0.1119 0.00887 0.55 1.0311 0.9718 1788886 ChemDiv3_007087 CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc4CC(CC)CCc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C04 compound treatment 0.0919 -0.00818 -0.58 0.0937 -0.00933 -0.58 -0.8196 -1.0 3027749 ChemDiv3_007088 OC(=O)CCC(=O)N(Cc1cn(nc1c2cccnc2)c3ccccc3)Cc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C05 compound treatment 0.2648 0.165 11.64 0.1669 0.0639 3.98 11.044 0.8977 3118434 ChemDiv3_007089 COC(=O)CSC1=C(C#N)C(=O)NC(S1)c2ccccc2O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C06 compound treatment 0.0899 -0.0102 -0.72 0.0869 -0.0161 -1.0 -1.2188 -0.9867 3027750 ChemDiv3_007090 Cc1ccc(cc1)n2sc3ccccc3c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C07 compound treatment 0.1141 0.014 0.99 0.097 -0.00603 -0.38 0.4353 0.4108 3118435 ChemDiv3_007091 Oc1ccccc1C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C08 compound treatment 0.124 0.0239 1.69 0.1137 0.0107 0.66 1.6651 0.9167 3027751 ChemDiv3_007092 Cn1c2NCN(Cc2c(=O)n(C)c1=O)C3CCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C09 compound treatment 0.1371 0.037 2.62 0.1265 0.0235 1.46 2.8832 0.9621 1528851 ChemDiv3_007093 CCOc1cccc2cc(c3nc4ccccc4s3)c(=O)oc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C10 compound treatment 0.0942 -0.00588 -0.42 0.0959 -0.00713 -0.44 -0.6078 -0.9995 3118436 ChemDiv3_007094 C1NC(=NCN1C2CCCCCC2)Nc3nc4ccccc4s3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C11 compound treatment 0.0915 -0.00858 -0.61 0.0979 -0.00513 -0.32 -0.6547 -0.9551 3027752 ChemDiv3_007095 CCN(CC)C(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccc(C)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C12 compound treatment 0.0895 -0.0106 -0.75 0.0932 -0.00983 -0.61 -0.9615 -0.995 3118437 ChemDiv3_007096 CCC(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C13 compound treatment 0.078 -0.0221 -1.56 0.075 -0.028 -1.74 -2.3373 -0.9985 3118438 ChemDiv3_007097 COc1ccc(cc1)N2C(=O)CC(C2=O)c3cn(Cc4ccccc4)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C14 compound treatment 0.0638 -0.0363 -2.56 0.0725 -0.0305 -1.9 -3.1571 -0.9891 3027753 ChemDiv3_007098 Nc1c(C#N)cnc2c(c(COc3ccccc3)nn12)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C15 compound treatment 0.0956 -0.00448 -0.32 0.0809 -0.0221 -1.38 -1.198 -0.8476 3027754 ChemDiv3_007099 CC1=NNC(=O)C1CCc2ccncc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C16 compound treatment 0.1051 0.00502 0.35 0.1046 0.00157 0.1 0.3199 0.8695 3118439 ChemDiv3_007100 O=C(CSc1nc2ccccc2nc1N3CCOCC3)N4CCC5(CC4)OCCO5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C17 compound treatment 0.0963 -0.00378 -0.27 0.0967 -0.00633 -0.39 -0.4676 -0.9821 3027755 ChemDiv3_007101 CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C18 compound treatment 1.0932 0.993 70.2 0.8921 0.789 49.11 84.3666 0.9847 3118440 ChemDiv3_007102 CCCOc1ccc(cc1)/C(=N\O)/C(C)(C)NO 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C19 compound treatment 0.1429 0.0428 3.03 0.1316 0.0286 1.78 3.3976 0.9679 3118441 ChemDiv3_007103 CCS(=O)(=O)Nc1cccc(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C20 compound treatment 0.1014 0.00132 0.09 0.1025 -5.3E-4 -0.03 0.0426 0.4307 3026802 ChemDiv3_007104 CC1=CC2=NC(NC(=O)N2C=C1)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C21 compound treatment 0.0983 -0.00178 -0.13 0.0987 -0.00433 -0.27 -0.2796 -0.9399 3026803 ChemDiv3_007105 CCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ncnn24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C22 compound treatment 0.1414 0.0413 2.92 0.1029 -1.3E-4 -0.01 2.0594 0.7051 3118442 ChemDiv3_007106 CCC1=NC(C2=C(CC(C)(C)CC2=O)N1Cc3ccccc3)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C23 mock treatment 0.1017 0.00162 0.11 0.1008 -0.00223 -0.14 -0.0172 -0.0958 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 C24 mock treatment 0.1018 0.00172 0.12 0.1062 0.00317 0.2 0.2254 0.9729 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D01 compound treatment 0.3783 0.278 19.67 0.2349 0.132 8.21 19.7097 0.9249 1621903 ChemDiv3_007107 CN1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D02 compound treatment 0.1702 0.0701 4.96 0.1611 0.0581 3.61 6.0605 0.988 3026804 ChemDiv3_007108 Cc1ccsc1/C=N/c2ccc(Cl)cc2C(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D03 compound treatment 0.208 0.108 7.63 0.2032 0.1 6.23 9.8027 0.995 1681432 ChemDiv3_007109 Cc1ccc(cc1)C(=O)OC(c2ccccc2)c3nccc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D04 compound treatment 0.1601 0.06 4.24 0.1545 0.0515 3.2 5.2652 0.9904 1346036 ChemDiv3_007110 CCOc1nc(NC2CCCC2)nc(n1)N3CCC(C)CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D05 compound treatment 0.1057 0.00562 0.4 0.1105 0.00747 0.46 0.6096 0.9969 3118443 ChemDiv3_007111 Cc1sc2N(CN(Cc2c1C)C(C)(C)C)C(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D06 compound treatment 0.145 0.0449 3.18 0.1103 0.00727 0.45 2.5651 0.7998 1643537 ChemDiv3_007112 CCOC(=O)N1N=C(C)CC1(O)c2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D07 compound treatment 0.0984 -0.00168 -0.12 0.0917 -0.0113 -0.71 -0.5827 -0.8148 3118444 ChemDiv3_007113 O(c1ccc2nccnc2c1)c3ccc4nccnc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D08 compound treatment 0.7215 0.621 43.92 0.6517 0.549 34.15 55.2079 0.9923 3026805 ChemDiv3_007114 CN(C)c1ccc(cc1)c2nc(S)[nH]c(=O)c2C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D09 compound treatment 0.1082 0.00812 0.57 0.0967 -0.00633 -0.39 0.1272 0.1827 3118445 ChemDiv3_007115 CN1CCN(CC1)C(=O)c2oc3CC(C)(C)CC(=O)c3c2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D10 compound treatment 0.4068 0.307 21.68 0.2064 0.103 6.43 19.8798 0.8791 1345726 ChemDiv3_007116 CC(C)(C)N1NC2(CCCCC2)NC1=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D11 compound treatment 1.8112 1.71 120.95 1.5383 1.44 89.34 148.6944 0.9889 1384630 ChemDiv3_007117 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCOCC2)c3ccc(O)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D12 compound treatment 0.0946 -0.00548 -0.39 0.1034 3.7E-4 0.02 -0.2577 -0.6639 3118446 ChemDiv3_007118 Cc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D13 compound treatment 0.1016 0.00152 0.11 0.1049 0.00187 0.12 0.1582 0.9992 1444379 ChemDiv3_007119 COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3cccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D14 compound treatment 0.3332 0.233 16.48 0.3051 0.202 12.58 20.5453 0.9911 1441733 ChemDiv3_007120 COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D15 compound treatment 0.1002 1.19E-4 0.01 0.0994 -0.00363 -0.23 -0.1538 -0.6804 3026806 ChemDiv3_007121 COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c4ccncc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D16 compound treatment 0.0815 -0.0186 -1.31 0.0864 -0.0166 -1.04 -1.6606 -0.9931 3118447 ChemDiv3_007122 COc1ccccc1n2cc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c5ccccc5c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D17 compound treatment 0.0855 -0.0146 -1.03 0.0942 -0.00883 -0.55 -1.1174 -0.9567 3026807 ChemDiv3_007123 Clc1ccc(cc1)N2CCN(CC2)P3(=O)COc4ccccc4OC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D18 compound treatment 0.1142 0.0141 1.0 0.1127 0.00967 0.6 1.1313 0.9707 3118448 ChemDiv3_007124 Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D19 compound treatment 0.0994 -6.81E-4 -0.05 0.0997 -0.00333 -0.21 -0.1806 -0.8488 3026808 ChemDiv3_007125 COc1ccc2N(C)/C(=C/c3sc4ccccc4[n+]3C)/C=Cc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D20 compound treatment 0.088 -0.0121 -0.85 0.0874 -0.0156 -0.97 -1.2918 -0.9979 3118449 ChemDiv3_007126 CCOC(=O)c1cnc2ccc(OCC)cc2c1NC(C)CC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D21 compound treatment 0.0884 -0.0117 -0.83 0.0896 -0.0134 -0.84 -1.1749 -1.0 1344877 ChemDiv3_007127 O=C(C1CN(C(=O)C1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D22 compound treatment 0.1864 0.0863 6.1 0.0942 -0.00883 -0.55 3.9257 0.6408 3026809 ChemDiv3_007128 CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)/sc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D23 mock treatment 0.0959 -0.00418 -0.3 0.0982 -0.00483 -0.3 -0.4216 -1.0 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 D24 mock treatment 0.0914 -0.00868 -0.61 0.0892 -0.0138 -0.86 -1.0426 -0.9862 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E01 compound treatment 0.1964 0.0963 6.81 0.1996 0.0966 6.01 9.0645 0.9981 3118450 ChemDiv3_007129 CC1CCN(C(C)C1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E02 compound treatment 0.116 0.0159 1.13 0.1216 0.0186 1.16 1.613 0.9999 3026810 ChemDiv3_007130 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NC4CCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E03 compound treatment 0.1167 0.0166 1.17 0.1171 0.0141 0.88 1.4499 0.9895 3118451 ChemDiv3_007131 CN(C1CCCCC1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E04 compound treatment 0.1805 0.0804 5.68 0.1611 0.0581 3.61 6.5753 0.9761 3118452 ChemDiv3_007132 CCc1nc(SCS(=O)(=O)c2ccc(C)cc2)c(C#N)c3CCCCc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E05 compound treatment 0.1218 0.0217 1.54 0.1103 0.00727 0.45 1.4055 0.8782 3026811 ChemDiv3_007133 CCSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E06 compound treatment 0.1174 0.0173 1.22 0.1138 0.0108 0.67 1.3396 0.9598 3118573 ChemDiv3_007134 OC(=O)c1ccn(Cn2cnc3ccccc23)n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E07 compound treatment 0.1003 2.19E-4 0.02 0.0952 -0.00783 -0.49 -0.3337 -0.6843 3026812 ChemDiv3_007135 CC1NC(=O)C(=C(SCc2ccccc2)S1)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E08 compound treatment 0.1212 0.0211 1.49 0.121 0.018 1.12 1.8465 0.9899 3118574 ChemDiv3_007136 Clc1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccccc3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E09 compound treatment 0.1075 0.00742 0.52 0.1043 0.00127 0.08 0.4267 0.8046 3118575 ChemDiv3_007137 COc1ccc(cc1Cl)C2Nn3c(C)nnc3SC2C(=O)NCc4ccco4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E10 compound treatment 0.0951 -0.00498 -0.35 0.0962 -0.00683 -0.43 -0.5496 -0.9956 3026813 ChemDiv3_007138 Clc1ccc(SCc2cc(=O)[nH]c(n2)N3CCN(Cc4ccc5OCOc5c4)CC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E11 compound treatment 0.1134 0.0133 0.94 0.0972 -0.00583 -0.36 0.4091 0.4055 3118576 ChemDiv3_007139 Cc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCC4CCCO4)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E12 compound treatment 0.1166 0.0165 1.17 0.1176 0.0146 0.91 1.4669 0.9922 3026814 ChemDiv3_007140 CCOC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E13 compound treatment 0.1097 0.00962 0.68 0.1144 0.0114 0.71 0.9812 0.9998 3118577 ChemDiv3_007141 CC(C)CN1CC(CC1=O)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E14 compound treatment 0.1093 0.00922 0.65 0.1098 0.00677 0.42 0.7587 0.9777 3026815 ChemDiv3_007142 Clc1ccc2OCC(=O)N(CC(=O)N3CCCC3)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E15 compound treatment 0.1047 0.00462 0.33 0.1174 0.0144 0.89 0.8633 0.9067 1116771 ChemDiv3_007143 OC(=O)Cc1nc2ccccc2[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E16 compound treatment 0.2963 0.196 13.87 0.2614 0.158 9.86 16.7776 0.986 3118578 ChemDiv3_007144 Clc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E17 compound treatment 0.1097 0.00962 0.68 0.11 0.00697 0.43 0.7875 0.9765 1549546 ChemDiv3_007145 Cn1c(NCc2ccco2)nc3n(C)c(=O)n(C)c(=O)c13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E18 compound treatment 0.113 0.0129 0.91 0.119 0.016 0.99 1.3486 0.9991 3118579 ChemDiv3_007146 Cc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccccc3)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E19 compound treatment 1.1975 1.1 77.57 1.2177 1.11 69.38 103.9103 0.9985 3026816 ChemDiv3_007147 COc1ccc(NC(=O)C(C)C2SC(=O)NC2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E20 compound treatment 0.1076 0.00752 0.53 0.1184 0.0154 0.96 1.0523 0.9615 3118580 ChemDiv3_007148 Cc1cccc(c1)C2=NC(c3c(N2)n(C)c(=O)n(C)c3=O)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E21 compound treatment 0.1034 0.00332 0.23 0.1207 0.0177 1.1 0.9436 0.8391 3026817 ChemDiv3_007149 CCC1=C(C(c2ccc(Br)cc2)n3ncnc3N1)C(=O)OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E22 compound treatment 0.1091 0.00902 0.64 0.1155 0.0125 0.78 0.9996 0.9952 3118581 ChemDiv3_007150 CC1(C)CC(=O)C2=C(C1)N(Cc3ccco3)C(=O)NC2(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E23 mock treatment 0.1067 0.00662 0.47 0.1067 0.00367 0.23 0.4923 0.9457 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 E24 mock treatment 0.1036 0.00352 0.25 0.0665 -0.0365 -2.27 -1.4319 -0.626 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F01 compound treatment 0.2704 0.17 12.04 0.1805 0.0775 4.82 11.9224 0.9193 1293985 ChemDiv3_007151 Oc1c(ccc2cccnc12)C(Nc3cccc(Cl)c3)c4cccnc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F02 compound treatment 0.0848 -0.0153 -1.08 0.0811 -0.0219 -1.37 -1.729 -0.9933 3118582 ChemDiv3_007152 CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F03 compound treatment 0.1094 0.00932 0.66 0.1059 0.00287 0.18 0.5921 0.8675 1225945 ChemDiv3_007153 OC1(CCN(CC1C(=O)c2ccccc2)C3CCS(=O)(=O)C3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F04 compound treatment 1.4475 1.35 95.24 0.9975 0.894 55.68 106.714 0.9673 3118583 ChemDiv3_007154 O=C(CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F05 compound treatment 0.1089 0.00882 0.62 0.1093 0.00627 0.39 0.7167 0.9746 3026871 ChemDiv3_007155 CCN(CC)CCN1CN(C(=O)c2ccccc2)c3sc(C)c(C)c3C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F06 compound treatment 0.1059 0.00582 0.41 0.1036 5.7E-4 0.04 0.3159 0.7653 3118584 ChemDiv3_007156 CCOc1ccc(cc1)N2C(=O)/C(=C/c3cccs3)/C(=O)N(C2=S)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F07 compound treatment 0.1059 0.00582 0.41 0.1148 0.0118 0.73 0.8089 0.9627 1868012 ChemDiv3_007157 CNC(=O)Cc1coc2ccc3ccccc3c12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F08 compound treatment 0.1164 0.0163 1.15 0.1255 0.0225 1.4 1.8046 0.9954 3118585 ChemDiv3_007158 O=C(CSc1ncccn1)Nc2nccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F09 compound treatment 0.0911 -0.00898 -0.63 0.1011 -0.00193 -0.12 -0.5338 -0.8263 3026872 ChemDiv3_007159 Cc1ccc2cc3CCN(Cc4ccco4)c3nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F10 compound treatment 0.0859 -0.0142 -1.0 0.0804 -0.0226 -1.41 -1.7048 -0.9861 3118586 ChemDiv3_007160 CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)/c3ccc(Br)s3)C(=N)S2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F11 compound treatment 0.4237 0.324 22.87 0.2236 0.121 7.5 21.4815 0.8923 3118587 ChemDiv3_007161 CCOC(=O)c1ccc2nc(nc(NCCCc3ccccc3)c2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F12 compound treatment 0.1393 0.0392 2.77 0.1312 0.0282 1.75 3.2 0.9756 1635368 ChemDiv3_007162 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCc4ccccc4)c(SCC#N)nc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F13 compound treatment 0.1041 0.00402 0.28 0.1022 -8.3E-4 -0.05 0.1643 0.5692 3118588 ChemDiv3_007163 Cc1cc2OC(=C(C#N)C(c3cccc(F)c3)c2c(=O)n1CCN4CCOCC4)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F14 compound treatment 0.1457 0.0456 3.22 0.1051 0.00207 0.13 2.3712 0.7348 1650732 ChemDiv3_007164 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCc4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F15 compound treatment 0.0952 -0.00488 -0.35 0.0836 -0.0194 -1.21 -1.0991 -0.874 3026873 ChemDiv3_007165 CC(C)c1ccc(cc1)C2C(=C(N)Oc3cc(C)[nH]c(=O)c23)C#N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F16 compound treatment 0.0991 -9.81E-4 -0.07 0.0851 -0.0179 -1.12 -0.8382 -0.7496 1236286 ChemDiv3_007166 O=C(CCN1C(=O)C2CC=CCC2C1=O)N3CCN(CC3)c4ccccn4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F17 compound treatment 0.0994 -6.81E-4 -0.05 0.1073 0.00427 0.27 0.1539 0.5697 3026874 ChemDiv3_007167 O=P1(COc2ccccc2OC1)Nc3ccccn3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F18 compound treatment 0.1163 0.0162 1.15 0.1079 0.00487 0.3 1.025 0.8644 3026875 ChemDiv3_007168 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F19 compound treatment 0.1039 0.00382 0.27 0.1067 0.00367 0.23 0.3524 0.9966 3118589 ChemDiv3_007169 COc1cccc(c1)C(=O)NC(NCC2CCCO2)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F20 compound treatment 0.1089 0.00882 0.62 0.1243 0.0213 1.32 1.3769 0.941 1723594 ChemDiv3_007170 CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F21 compound treatment 0.1073 0.00722 0.51 0.1026 -4.3E-4 -0.03 0.3419 0.6691 1579177 ChemDiv3_007171 OP(=O)(CN1CCCCC1)CN2CCCCCC2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F22 compound treatment 0.1021 0.00202 0.14 0.1049 0.00187 0.12 0.1832 0.9949 3118590 ChemDiv3_007172 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/sc4cccc(Cl)c4n3C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F23 mock treatment 0.1154 0.0153 1.08 0.1149 0.0119 0.74 1.2881 0.9826 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 F24 mock treatment 0.1189 0.0188 1.33 0.1095 0.00647 0.4 1.2253 0.8817 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G01 compound treatment 0.0865 -0.0136 -0.96 0.0738 -0.0292 -1.82 -1.9653 -0.9554 3026876 ChemDiv3_007173 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCCCCC3)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G02 compound treatment 0.1199 0.0198 1.4 0.1029 -1.3E-4 -0.01 0.9848 0.703 3118591 ChemDiv3_007174 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G03 compound treatment 0.1133 0.0132 0.93 0.1116 0.00857 0.53 1.0379 0.9647 3026877 ChemDiv3_007175 CSc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G04 compound treatment 0.1016 0.00152 0.11 0.1049 0.00187 0.12 0.1582 0.9992 3118592 ChemDiv3_007176 CC1(C)CC(CCO1)N(Cc2cccs2)C(=O)c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G05 compound treatment 0.1393 0.0392 2.77 0.1199 0.0169 1.05 2.7027 0.9117 3118593 ChemDiv3_007177 CCSC1=C(C#N)C(=O)NC(S1)c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G06 compound treatment 0.1922 0.0921 6.51 0.1983 0.0953 5.93 8.7973 0.9989 3026878 ChemDiv3_007178 OC(=O)/C=C/c1ccc2c(onc2c1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G07 compound treatment 0.1048 0.00472 0.33 0.1027 -3.3E-4 -0.02 0.2213 0.6623 3118594 ChemDiv3_007179 Cc1csc2nc(=O)c(nn12)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G08 compound treatment 0.1573 0.0572 4.04 0.1589 0.0559 3.48 5.3189 0.9972 3026879 ChemDiv3_007180 CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G09 compound treatment 0.1505 0.0504 3.56 0.1359 0.0329 2.05 3.9667 0.9653 3118595 ChemDiv3_007181 Cc1cccc(NC(=O)C2Sc3nnc(c4ccccc4)n3NC2c5ccccc5)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G10 compound treatment 0.098 -0.00208 -0.15 0.1031 7.0E-5 0.0 -0.1009 -0.6859 3118596 ChemDiv3_007182 CCC(=O)N1CCNC(=O)C1CC(=O)Nc2ccc(C)c(Cl)c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G11 compound treatment 0.1001 1.87E-5 0.0 0.1034 3.7E-4 0.02 0.0172 0.7466 1170868 ChemDiv3_007183 Cn1c(=O)c(Nc2ccccc2)c3-c4ccccc4C(=O)c5cccc1c53 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G12 compound treatment 0.1107 0.0106 0.75 0.1094 0.00637 0.4 0.8111 0.9555 3026880 ChemDiv3_007184 CCc1nnc2sc(nn12)c3ccc(N)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G13 compound treatment 0.1007 6.19E-4 0.04 0.1221 0.0191 1.19 0.8703 0.7327 3118721 ChemDiv3_007185 CC(C)(CO)C1(CC2CC3CC(C2)C1)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G14 compound treatment 0.1027 0.00262 0.19 0.0929 -0.0101 -0.63 -0.315 -0.4793 3118722 ChemDiv3_007186 Cn1cccc1CNCCc2ccc(F)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G15 compound treatment 0.1003 2.19E-4 0.02 0.1207 0.0177 1.1 0.7886 0.717 3026881 ChemDiv3_007187 Oc1cccnc1NC(=O)CCC2COc3ccccc3O2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G16 compound treatment 0.1382 0.0381 2.69 0.1415 0.0385 2.39 3.5984 0.9983 3118723 ChemDiv3_007188 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCc4ccccc4Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G17 compound treatment 0.1113 0.0112 0.79 0.1048 0.00177 0.11 0.6386 0.7977 3118724 ChemDiv3_007189 Cc1ccc(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G18 compound treatment 0.1022 0.00212 0.15 0.1174 0.0144 0.89 0.7384 0.8142 3026882 ChemDiv3_007190 CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc4ncccn4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G19 compound treatment 0.1063 0.00622 0.44 0.1015 -0.00153 -0.1 0.2435 0.5414 3118725 ChemDiv3_007191 CC(C1SC(=O)NC1=O)C(=O)Nc2nccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G20 compound treatment 0.3476 0.248 17.5 0.0948 -0.00823 -0.51 12.0091 0.6861 3026883 ChemDiv3_007192 FC(F)(F)C1(N=C(NC(=N1)c2ccccc2)c3ccccc3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G21 compound treatment 0.0954 -0.00468 -0.33 0.0976 -0.00543 -0.34 -0.473 -0.9999 3026933 ChemDiv3_007193 NC(=O)c1cc(C(=O)Nc2ccccc2)c(N)nc1SCC=C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G22 compound treatment 1.1644 1.06 75.23 0.0936 -0.00943 -0.59 52.7809 0.7016 3118726 ChemDiv3_007194 CC1=C(C#N)C(N=C(N1)C2CCCCC2)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G23 mock treatment 0.0937 -0.00638 -0.45 0.0955 -0.00753 -0.47 -0.6504 -0.9998 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 G24 mock treatment 0.1018 0.00172 0.12 0.1139 0.0109 0.68 0.5643 0.8209 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H01 compound treatment 0.8735 0.773 54.67 0.465 0.362 22.53 54.5878 0.9232 1322971 ChemDiv3_007195 CC(C)c1ccc(cc1)C(Nc2nccs2)c3c(C)[nH]c4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H02 compound treatment 0.0898 -0.0103 -0.73 0.0861 -0.0169 -1.05 -1.259 -0.9835 3118727 ChemDiv3_007196 Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H03 compound treatment 0.1558 0.0557 3.94 0.1191 0.0161 1.0 3.4922 0.8594 1679882 ChemDiv3_007197 Cc1[nH]c2ccccc2c1C(O)c3cccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H04 compound treatment 0.8446 0.745 52.63 0.5306 0.428 26.61 56.0306 0.9501 3118728 ChemDiv3_007198 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)NC3=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H05 compound treatment 0.1023 0.00222 0.16 0.0969 -0.00613 -0.38 -0.1589 -0.3852 3118729 ChemDiv3_007199 Cc1sc2N(CN(Cc3ccco3)Cc2c1C)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H06 compound treatment 0.1322 0.0321 2.27 0.1194 0.0164 1.02 2.3258 0.9346 3026934 ChemDiv3_007200 CCN1C(=O)/C(=C\C=C\2/Sc3ccc(Cl)cc3N2C)/SC1=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H07 compound treatment 0.0916 -0.00848 -0.6 0.0957 -0.00733 -0.46 -0.7465 -0.9909 3118730 ChemDiv3_007201 Cc1ccc2cc3CCN(c3nc2c1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H08 compound treatment 0.2024 0.102 7.23 0.1806 0.0776 4.83 8.5281 0.9807 1574479 ChemDiv3_007202 O=C(CCSc1ccccc1)NC2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H09 compound treatment 0.1209 0.0208 1.47 0.1076 0.00457 0.28 1.2417 0.8285 3118731 ChemDiv3_007203 Cc1ccc2cc3CCN(c3nc2c1)c4ccc(cc4)C(=O)NCc5ccco5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H10 compound treatment 0.15 0.0499 3.53 0.1432 0.0402 2.5 4.263 0.9858 1738369 ChemDiv3_007204 CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2(CC3CC4CC(C3)C2)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H11 compound treatment 0.0948 -0.00528 -0.37 0.0928 -0.0102 -0.64 -0.7142 -0.9676 3026935 ChemDiv3_007205 CCOC(=O)c1ccc2nc(nc(N3CC(C)OC(C)C3)c2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H12 compound treatment 0.086 -0.0141 -1.0 0.0859 -0.0171 -1.07 -1.4577 -0.9994 1558178 ChemDiv3_007206 CCCCn1c(SCC(=O)OCC)nc2n(CCc3ccccc3)c(=S)sc2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H13 compound treatment 0.0956 -0.00448 -0.32 0.0981 -0.00493 -0.31 -0.441 -0.9999 3118732 ChemDiv3_007207 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1CCCn4ccnc4)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H14 compound treatment 0.3369 0.237 16.74 0.1558 0.0528 3.28 14.1591 0.83 1230528 ChemDiv3_007208 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)Nc4ccc(C)c(Cl)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H15 compound treatment 0.0964 -0.00368 -0.26 0.091 -0.012 -0.75 -0.7135 -0.9 3118733 ChemDiv3_007209 N(c1ccccc1)c2ccc(nn2)n3ccnc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H16 compound treatment 1.123 1.02 72.3 0.986 0.883 54.96 89.9889 0.9908 3026936 ChemDiv3_007210 CC(C)c1ccc(NC(=O)c2coc(=O)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H17 compound treatment 0.1028 0.00272 0.19 0.1087 0.00567 0.35 0.3854 0.9592 3118734 ChemDiv3_007211 CC(C)c1ccc(C)c(OP2(=O)COc3ccccc3OC2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H18 compound treatment 0.2227 0.123 8.67 0.241 0.138 8.59 12.2011 1.0 3026937 ChemDiv3_007212 CCOC(=O)c1cnc2cc(ccc2c1N(C)Cc3ccccc3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H19 compound treatment 0.1298 0.0297 2.1 0.0999 -0.00313 -0.19 1.3476 0.6388 3118735 ChemDiv3_007213 Cc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H20 compound treatment 0.0815 -0.0186 -1.31 0.0855 -0.0175 -1.09 -1.7003 -0.9958 3118736 ChemDiv3_007214 CCOC(=O)c1cnc2ccc(OCC)cc2c1N3CCN(CC3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H21 compound treatment 0.1134 0.0133 0.94 0.1179 0.0149 0.93 1.3202 1.0 3026938 ChemDiv3_007215 Cc1ccccc1/N=C/c2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H22 compound treatment 0.0929 -0.00718 -0.51 0.0988 -0.00423 -0.26 -0.5451 -0.9533 3118737 ChemDiv3_007216 CCn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)/sc4c1ccc5ccccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H23 mock treatment 0.0897 -0.0104 -0.73 0.0976 -0.00543 -0.34 -0.7579 -0.9381 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 H24 mock treatment 0.088 -0.0121 -0.85 0.0987 -0.00433 -0.27 -0.7944 -0.8871 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I01 compound treatment 0.1214 0.0213 1.51 0.1044 0.00137 0.09 1.1258 0.7459 3026939 ChemDiv3_007217 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCc4ccccc34)n2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I02 compound treatment 0.1501 0.05 3.54 0.1458 0.0428 2.66 4.3824 0.9902 3118738 ChemDiv3_007218 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I03 compound treatment 0.1526 0.0525 3.71 0.1315 0.0285 1.77 3.878 0.9427 3026940 ChemDiv3_007219 Cc1cc(nc(SCc2ccc(o2)C(=O)O)n1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I04 compound treatment 0.1028 0.00272 0.19 0.0955 -0.00753 -0.47 -0.1955 -0.386 3118739 ChemDiv3_007220 COc1ccc(Br)cc1C(=O)N2Cc3cc(OC)c(OC)cc3C4(CCCC4)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I05 compound treatment 0.1342 0.0341 2.41 0.1115 0.00847 0.53 2.0781 0.8418 3026941 ChemDiv3_007221 CCSC1=C(C#N)C(=O)NC(S1)c2ccc(OC)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I06 compound treatment 0.0871 -0.013 -0.92 0.0824 -0.0206 -1.28 -1.5568 -0.9864 3118740 ChemDiv3_007222 Clc1ccc(cc1)c2onc3cc(ccc23)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I07 compound treatment 0.7978 0.698 49.32 0.7564 0.653 40.67 63.6296 0.9954 3026942 ChemDiv3_007223 O=C/1Nc2ccccc2\C1=C\C=C\c3ccco3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I08 compound treatment 0.1217 0.0216 1.53 0.1285 0.0255 1.59 2.2015 0.9998 3118741 ChemDiv3_007224 CCCn1c2ccc(C)cc2c3nnc(SCCN4CCOCC4)nc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I09 compound treatment 0.115 0.0149 1.05 0.1031 7.0E-5 0.0 0.7487 0.71 3118742 ChemDiv3_007225 O=C(C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4)N5CCCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I10 compound treatment 0.1115 0.0114 0.81 0.1141 0.0111 0.69 1.0579 0.9969 3026943 ChemDiv3_007226 CCC(=O)N1C(CC(=O)Nc2ccc(F)cc2)C(=O)NC3CCCCC31 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I11 compound treatment 0.0974 -0.00268 -0.19 0.0965 -0.00653 -0.41 -0.4214 -0.9397 1866671 ChemDiv3_007227 O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I12 compound treatment 0.1005 4.19E-4 0.03 0.0905 -0.0125 -0.78 -0.5306 -0.6798 3118743 ChemDiv3_007228 COC(=O)C1=C(C)OC(=C(C#N)C1c2cc(C)cc(Cn3ccc(n3)C(F)(F)F)c2C)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I13 compound treatment 0.0952 -0.00488 -0.35 0.0999 -0.00313 -0.19 -0.3817 -0.9634 3026944 ChemDiv3_007229 Nc1cccc(c1)c2ccc(CO)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I14 compound treatment 0.234 0.134 9.47 0.2295 0.126 7.87 12.2597 0.9958 3118744 ChemDiv3_007230 COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I15 compound treatment 0.093 -0.00708 -0.5 0.1041 0.00107 0.07 -0.3068 -0.6077 3026945 ChemDiv3_007231 NS(=O)(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I16 compound treatment 0.1184 0.0183 1.29 0.1096 0.00657 0.41 1.2048 0.8872 1398603 ChemDiv3_007232 Nc1nonc1N2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I17 compound treatment 0.0698 -0.0303 -2.14 0.0828 -0.0202 -1.26 -2.4039 -0.968 3118745 ChemDiv3_007233 COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I18 compound treatment 0.1075 0.00742 0.52 0.117 0.014 0.87 0.9857 0.9707 3026838 ChemDiv3_007234 CC1CC(=O)c2cnc(nc2C1)N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I19 compound treatment 0.1148 0.0147 1.04 0.1182 0.0152 0.94 1.4033 0.9988 3118881 ChemDiv3_007235 COC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I20 compound treatment 0.1068 0.00672 0.47 0.1075 0.00447 0.28 0.5325 0.9676 3026840 ChemDiv3_007236 NC1=C(C#N)C(N=C2SCCN21)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I21 compound treatment 0.0703 -0.0298 -2.11 0.0713 -0.0317 -1.97 -2.885 -0.9995 3118882 ChemDiv3_007237 CCc1cc(C(N2CCN(CCO)CC2)c3ccc(Cl)cc3)c(NC(=O)c4ccccc4)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I22 compound treatment 0.1052 0.00512 0.36 0.1064 0.00337 0.21 0.4042 0.9664 3026842 ChemDiv3_007238 CCCCN1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I23 mock treatment 0.1042 0.00412 0.29 0.1111 0.00807 0.5 0.561 0.9664 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 I24 mock treatment 0.104 0.00392 0.28 0.1194 0.0164 1.02 0.9164 0.8678 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J01 compound treatment 0.11 0.00992 0.7 0.0917 -0.0113 -0.71 -0.0029 -0.0029 3026843 ChemDiv3_007239 Oc1ccc(CNc2cccc(c2)C(F)(F)F)c3cccnc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J02 compound treatment 0.0954 -0.00468 -0.33 0.0926 -0.0104 -0.65 -0.693 -0.9511 3118883 ChemDiv3_007240 Oc1ccc(Cl)cc1/C=N/c2ccc3nc(SCC=C)sc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J03 compound treatment 0.2114 0.111 7.87 0.1615 0.0585 3.64 8.1373 0.9386 1273454 ChemDiv3_007241 COc1ccc(cc1)C(N2CCOCC2)c3ccc4cccnc4c3O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J04 compound treatment 0.209 0.109 7.7 0.2017 0.0987 6.14 9.7867 0.9937 3026846 ChemDiv3_007242 O=C1CCCC(=O)C1=CNc2cccc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J05 compound treatment 0.1081 0.00802 0.57 0.1066 0.00357 0.22 0.5579 0.9164 3118884 ChemDiv3_007243 Cc1cccc(C)c1OCc2nnc(CCc3ccccc3)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J06 compound treatment 0.1246 0.0245 1.73 0.1294 0.0264 1.64 2.3861 0.9996 1651075 ChemDiv3_007244 O=C1N(N=C2CCCCCC2)C(Nc3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J07 compound treatment 0.085 -0.0151 -1.07 0.091 -0.012 -0.75 -1.2833 -0.9851 3118885 ChemDiv3_007245 FC(F)(F)c1c(C#N)c(SCc2ccccc2Cl)nc3-c4ccoc4CCc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J08 compound treatment 0.1144 0.0143 1.01 0.1118 0.00877 0.55 1.1017 0.958 1275637 ChemDiv3_007246 Fc1ccccc1C(=O)NCC(=O)NCc2ccco2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J09 compound treatment 0.1106 0.0105 0.74 0.1163 0.0133 0.83 1.1098 0.9986 3026850 ChemDiv3_007247 CC12CNC3(CO)CC2CCC13C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J10 compound treatment 0.0919 -0.00818 -0.58 0.1013 -0.00173 -0.11 -0.4851 -0.8246 3118886 ChemDiv3_007248 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)NCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J11 compound treatment 0.1043 0.00422 0.3 0.103 -3.0E-5 0.0 0.2095 0.7027 3026852 ChemDiv3_007249 CCOC(=O)c1ccc2nc(nc(N3CCCCC3)c2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J12 compound treatment 0.5037 0.404 28.53 0.2505 0.147 9.18 26.664 0.8897 1632505 ChemDiv3_007250 COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J13 compound treatment 0.096 -0.00408 -0.29 0.0965 -0.00653 -0.41 -0.4914 -0.9859 3118887 ChemDiv3_007251 Cc1cc2OC(=C(C#N)C(c3cccs3)c2c(=O)n1CC4CCCO4)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J14 compound treatment 0.0991 -9.81E-4 -0.07 0.0963 -0.00673 -0.42 -0.3453 -0.8131 1147245 ChemDiv3_007252 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC(CC4)C(=O)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J15 compound treatment 0.1182 0.0181 1.28 0.1137 0.0107 0.66 1.3752 0.9532 3026904 ChemDiv3_007253 Oc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J16 compound treatment 0.124 0.0239 1.69 0.126 0.023 1.43 2.2065 0.9965 3118888 ChemDiv3_007254 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)Cn3cnc4sc5CCCCc5c4c3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J17 compound treatment 0.1073 0.00722 0.51 0.1123 0.00927 0.58 0.7688 0.9981 3026906 ChemDiv3_007255 COC(=O)c1ccc(OP2(=O)COc3ccccc3OC2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J18 compound treatment 0.1543 0.0542 3.83 0.1561 0.0531 3.3 5.0457 0.9973 3026908 ChemDiv3_007256 CCOC(=O)c1cnc2cc(ccc2c1N3CCCCCC3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J19 compound treatment 0.1767 0.0766 5.42 0.1641 0.0611 3.8 6.5174 0.985 3118889 ChemDiv3_007257 Oc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J20 compound treatment 0.1688 0.0687 4.86 0.1056 0.00257 0.16 3.5478 0.73 1384020 ChemDiv3_007258 O=C(N(C1CCCCC1)c2ccccc2)c3cnc4SCCn4c3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J21 compound treatment 0.1026 0.00252 0.18 0.1074 0.00437 0.27 0.3182 0.9789 3026911 ChemDiv3_007259 CSc1nc(=O)c(Cc2ccccc2)n[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J22 compound treatment 0.1532 0.0531 3.75 0.1533 0.0503 3.13 4.8675 0.9959 1518725 ChemDiv3_007260 COc1ccc(cc1)C(=O)NCCn2cc(SC(C)c3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J23 mock treatment 0.1106 0.0105 0.74 0.1093 0.00627 0.39 0.8017 0.9547 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 J24 mock treatment 0.1071 0.00702 0.5 0.1095 0.00647 0.4 0.6356 0.9946 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K01 compound treatment 0.0956 -0.00448 -0.32 0.1094 0.00637 0.4 0.0564 0.1111 1788828 ChemDiv3_007261 O=C(N1CCc2ccccc2C1)c3nc4ncccn4n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K02 compound treatment 0.1678 0.0677 4.79 0.1241 0.0211 1.31 4.312 0.8688 3118890 ChemDiv3_007262 CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K03 compound treatment 0.1009 8.19E-4 0.06 0.106 0.00297 0.18 0.1716 0.8861 3026914 ChemDiv3_007263 CCOC(=O)c1cnn2c(cc(C)nc12)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K04 compound treatment 0.1165 0.0164 1.16 0.1096 0.00657 0.41 1.1098 0.9019 3118891 ChemDiv3_007264 Nc1ccc2[nH]c(CCC(=O)O)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K05 compound treatment 0.1128 0.0127 0.9 0.1173 0.0143 0.89 1.2638 1.0 1026774 ChemDiv3_007265 COc1ccc(cc1)[n+]2cc(O)on2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K06 compound treatment 0.1571 0.057 4.03 0.1555 0.0525 3.27 5.1592 0.9946 3118892 ChemDiv3_007266 Cc1cc2C(=O)C(=C(C(=O)c2cc1C)c3ccccc3)NCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K07 compound treatment 0.1255 0.0254 1.8 0.1063 0.00327 0.2 1.4144 0.7822 3026917 ChemDiv3_007267 CCc1cccc2c(c[nH]c12)C(C(=O)c3ccccc3)c4c[nH]c5c(CC)cccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K08 compound treatment 0.1168 0.0167 1.18 0.1227 0.0197 1.22 1.7014 0.9998 3118893 ChemDiv3_007268 OCC1CCCN1CC2CC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K09 compound treatment 0.108 0.00792 0.56 0.1082 0.00517 0.32 0.6233 0.9655 3118894 ChemDiv3_007269 CC(C)CNC(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K10 compound treatment 0.0993 -7.81E-4 -0.06 0.1133 0.0103 0.64 0.413 0.6436 3026967 ChemDiv3_007270 Cn1c(=O)n(C)c2nc(ncc2c1=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K11 compound treatment 0.0974 -0.00268 -0.19 0.0921 -0.0109 -0.68 -0.6151 -0.8709 1131768 ChemDiv3_007271 CC(=O)Nc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K12 compound treatment 0.1058 0.00572 0.4 0.1053 0.00227 0.14 0.3857 0.9008 3026969 ChemDiv3_007272 CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)NC1c3cc(C)ccc3C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K13 compound treatment 0.1133 0.0132 0.93 0.1051 0.00207 0.13 0.7518 0.7971 3118895 ChemDiv3_007273 O=C1/C(=C/Nc2ccccc2c3nc4ccccc4c(=O)o3)/Sc5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K14 compound treatment 0.228 0.128 9.04 0.2161 0.113 7.04 11.3701 0.9923 3026972 ChemDiv3_007274 O=C(CSc1nc2ccccc2nc1N3CCCC3)Nc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K15 compound treatment 0.1012 0.00112 0.08 0.1144 0.0114 0.71 0.5563 0.7813 3118896 ChemDiv3_007275 NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K16 compound treatment 0.0939 -0.00618 -0.44 0.0987 -0.00433 -0.27 -0.4995 -0.9731 3118897 ChemDiv3_007276 CCN(CC)CCn1c(=N)n(Cc2ccc(cc2)C(C)(C)C)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K17 compound treatment 0.0897 -0.0104 -0.73 0.0919 -0.0111 -0.69 -1.0087 -0.9996 1582818 ChemDiv3_007277 CCC(=O)Nc1nonc1c2nc3ccccc3n2CC=C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K18 compound treatment 0.1066 0.00652 0.46 0.1085 0.00547 0.34 0.5666 0.9889 3118898 ChemDiv3_007278 Cc1ccc(cc1)S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K19 compound treatment 0.1363 0.0362 2.56 0.1296 0.0266 1.65 2.9797 0.9776 3026975 ChemDiv3_007279 Cc1ccc(o1)C(O)C(=O)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K20 compound treatment 0.0909 -0.00918 -0.65 0.0946 -0.00843 -0.52 -0.8299 -0.9944 3118899 ChemDiv3_007280 Cc1ccc(cc1)C2=NC(N=C3SCCN32)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K21 compound treatment 0.0875 -0.0126 -0.89 0.1026 -4.3E-4 -0.03 -0.6478 -0.7281 3026978 ChemDiv3_007281 CCOC(=O)C1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4cccc(Cl)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K22 compound treatment 0.1112 0.0111 0.79 0.116 0.013 0.81 1.1266 0.9999 3118900 ChemDiv3_007282 CCCCN1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K23 mock treatment 0.0945 -0.00558 -0.39 0.1032 1.7E-4 0.01 -0.2715 -0.6879 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 K24 mock treatment 0.1009 8.19E-4 0.06 0.1132 0.0102 0.63 0.4885 0.7685 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L01 compound treatment 1.383 1.28 90.68 1.1434 1.04 64.76 109.9117 0.9864 1446827 ChemDiv3_007283 COc1ccc(cc1)C(N2CCOCC2)c3c(C)[nH]c4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L02 compound treatment 0.1353 0.0352 2.49 0.1227 0.0197 1.22 2.626 0.9466 3026980 ChemDiv3_007284 COc1ccc(/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)cc1Br 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L03 compound treatment 1.2766 1.18 83.16 1.1108 1.01 62.73 103.1588 0.9903 3119027 ChemDiv3_007285 CC(=O)Nc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L04 compound treatment 0.128 0.0279 1.97 0.1283 0.0253 1.57 2.5076 0.9937 1408100 ChemDiv3_007286 Clc1ccc(cc1)C(=O)c2ccc(cc2)S(=O)(=O)c3ccc(Cl)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L05 compound treatment 0.1192 0.0191 1.35 0.117 0.014 0.87 1.5704 0.9773 3027023 ChemDiv3_007287 COC(=O)CC1N(CCNC1=O)C(=O)OC(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L06 compound treatment 0.2352 0.135 9.55 0.146 0.043 2.67 8.6446 0.8716 3119028 ChemDiv3_007288 COc1ccc(cc1)/C(=N/N2C(Nc3ccccc3C2=O)c4ccccc4O)/C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L07 compound treatment 0.0979 -0.00218 -0.15 0.0913 -0.0117 -0.73 -0.6253 -0.8379 3119029 ChemDiv3_007289 COC(=O)c1ccccc1NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L08 compound treatment 0.1233 0.0232 1.64 0.1157 0.0127 0.79 1.7181 0.9436 3027025 ChemDiv3_007290 Cc1cc2nc3s/c(=C/4\C(=O)N(CC(=O)O)c5ccccc45)/c(=O)n3c2cc1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L09 compound treatment 0.1458 0.0457 3.23 0.1475 0.0445 2.77 4.2423 0.997 3119030 ChemDiv3_007291 Cc1ccc(NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L10 compound treatment 0.098 -0.00208 -0.15 0.1051 0.00207 0.13 -0.0129 -0.066 3027027 ChemDiv3_007292 COC(=O)Nc1ccc(cc1)C(=O)NCC2CCCO2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L11 compound treatment 0.1874 0.0873 6.17 0.1683 0.0653 4.06 7.237 0.9794 3119031 ChemDiv3_007293 CCOC(=O)c1ccc2nc(nc(NCc3ccc(Cl)cc3)c2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L12 compound treatment 0.1011 0.00102 0.07 0.1044 0.00137 0.09 0.1112 0.9965 1631642 ChemDiv3_007294 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L13 compound treatment 0.1056 0.00552 0.39 0.1185 0.0155 0.96 0.9567 0.9209 3119032 ChemDiv3_007295 Cc1cc(O)cc(=O)n1Cc2cccnc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L14 compound treatment 0.1945 0.0944 6.67 0.1646 0.0616 3.83 7.429 0.9653 1665168 ChemDiv3_007296 COc1ccc(c(OC)c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NC4CCCC(C)C4C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L15 compound treatment 0.0964 -0.00368 -0.26 0.107 0.00397 0.25 -0.0093 -0.0258 3027031 ChemDiv3_007297 C1CCN(CC1)c2ncnc3c4ccccc4oc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L16 compound treatment 0.296 0.196 13.85 0.2875 0.184 11.48 17.9113 0.9957 1122672 ChemDiv3_007298 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(C)C4=C2C(=O)CC(C)(C)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L17 compound treatment 0.1065 0.00642 0.45 0.1091 0.00607 0.38 0.588 0.9959 3027033 ChemDiv3_007299 Clc1ccc2nc(NP3(=O)COc4ccccc4O3)sc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L18 compound treatment 0.1362 0.0361 2.55 0.1446 0.0416 2.59 3.6349 1.0 3119033 ChemDiv3_007300 CCOC(=O)c1cnc2cc(ccc2c1N3CC(C)CC(C)C3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L19 compound treatment 0.1175 0.0174 1.23 0.1135 0.0105 0.65 1.3314 0.9558 3027035 ChemDiv3_007301 CCC1(CC)C(=O)N(CC(=O)OC)C(=O)N(C)C1=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L20 compound treatment 0.0876 -0.0125 -0.88 0.0849 -0.0181 -1.13 -1.4218 -0.9926 1630796 ChemDiv3_007302 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L21 compound treatment 0.0905 -0.00958 -0.68 0.1098 0.00677 0.42 -0.1809 -0.2268 3119034 ChemDiv3_007303 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4ccc(C)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L22 compound treatment 0.0872 -0.0129 -0.91 0.1192 0.0162 1.01 0.0679 0.05 1710843 ChemDiv3_007304 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L23 mock treatment 0.1033 0.00322 0.23 0.0795 -0.0235 -1.46 -0.8747 -0.5902 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 L24 mock treatment 0.1013 0.00122 0.09 0.1066 0.00357 0.22 0.218 0.9149 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M01 compound treatment 0.1045 0.00442 0.31 0.1012 -0.00183 -0.11 0.1403 0.422 1183622 ChemDiv3_007305 O=C(NCc1ccccc1)c2nc3ncccn3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M02 compound treatment 0.3398 0.24 16.94 0.1572 0.0542 3.37 14.3656 0.8315 3119035 ChemDiv3_007306 COc1ccc(CNC(=O)c2c(C)oc3c2cc(OC(=O)C)c4ccccc34)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M03 compound treatment 0.1019 0.00182 0.13 0.097 -0.00603 -0.38 -0.1745 -0.4398 3027121 ChemDiv3_007307 COc1cccc(c1)C2CC(n3ncc(C(=O)O)c3N2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M04 compound treatment 0.0964 -0.00368 -0.26 0.1041 0.00107 0.07 -0.1369 -0.5097 3119036 ChemDiv3_007308 Cc1ccc2[nH]c(CCCC(=O)O)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M05 compound treatment 0.1932 0.0931 6.58 0.1289 0.0259 1.61 5.7928 0.8549 3027123 ChemDiv3_007309 CCSC1=C(C#N)C(=O)NC(S1)C(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M06 compound treatment 0.106 0.00592 0.42 0.1066 0.00357 0.22 0.453 0.9562 3119037 ChemDiv3_007310 O=C(Nc1ccccc1)C2CC(=O)n3ncnc3N2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M07 compound treatment 0.0976 -0.00248 -0.18 0.1022 -8.3E-4 -0.05 -0.1605 -0.8781 1057220 ChemDiv3_007311 OC(COc1ccccc1)Cn2ccccc2=N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M08 compound treatment 0.1151 0.015 1.06 0.1288 0.0258 1.6 1.8849 0.9799 3027125 ChemDiv3_007312 CC(=O)Nc1cccc(c1)c2nn3c(C)nnc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M09 compound treatment 0.1097 0.00962 0.68 0.1174 0.0144 0.89 1.1132 0.9908 3119038 ChemDiv3_007313 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCc4ccccc4)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M10 compound treatment 0.195 0.0949 6.71 0.0961 -0.00693 -0.43 4.4391 0.6603 3027127 ChemDiv3_007314 COC(=O)c1c(C)ncc2COC(C)OCc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M11 compound treatment 1.9758 1.88 132.58 1.7848 1.68 104.68 167.7705 0.9932 3119039 ChemDiv3_007315 Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M12 compound treatment 0.0924 -0.00768 -0.54 0.103 -3.0E-5 0.0 -0.3852 -0.7095 3027129 ChemDiv3_007316 O=C(CSc1ccccn1)N2CCN(C2)S(=O)(=O)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M13 compound treatment 0.0969 -0.00318 -0.22 0.1033 2.7E-4 0.02 -0.1471 -0.6524 3119040 ChemDiv3_007317 CN(C)CCNC(=O)c1cc2ccccc2oc1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M14 compound treatment 0.1806 0.0805 5.69 0.2131 0.11 6.85 8.8689 0.9958 3119041 ChemDiv3_007318 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M15 compound treatment 0.3132 0.213 15.06 0.1533 0.0503 3.13 12.8645 0.8361 3027131 ChemDiv3_007319 COCCn1c(nc(=S)c2COC(C)(C)Cc21)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M16 compound treatment 0.0945 -0.00558 -0.39 0.0951 -0.00793 -0.49 -0.628 -0.9938 3027133 ChemDiv3_007320 Cn1c(=N)n(CCCOc2ccc(F)cc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M17 compound treatment 1.1542 1.05 74.51 0.6042 0.501 31.19 74.7441 0.9253 3119042 ChemDiv3_007321 Cc1ccn2cc(cc2c1)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M18 compound treatment 0.0987 -0.00138 -0.1 0.1132 0.0102 0.63 0.3786 0.5911 3119043 ChemDiv3_007322 Cc1ccc2C(=O)NC(Nc2c1)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M19 compound treatment 0.0914 -0.00868 -0.61 0.1026 -4.3E-4 -0.03 -0.4528 -0.7372 3027207 ChemDiv3_007323 CCOC(=O)c1ccc(Nc2nnc3n(CC=C)c(=O)c4c(C)c(C)sc4n23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M20 compound treatment 0.0816 -0.0185 -1.31 0.0853 -0.0177 -1.1 -1.7041 -0.9965 3119044 ChemDiv3_007324 CC1=C(C#N)C(N=C(N1)c2ccncc2)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M21 compound treatment 0.1308 0.0307 2.17 0.1402 0.0372 2.31 3.1713 0.9995 3027209 ChemDiv3_007325 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M22 compound treatment 0.0753 -0.0248 -1.75 0.0645 -0.0385 -2.4 -2.9344 -0.9881 3119045 ChemDiv3_007326 CC1=C(C#N)C(N=C(Cc2ccccc2)N1)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M23 mock treatment 0.0914 -0.00868 -0.61 0.0604 -0.0426 -2.65 -2.3102 -0.8482 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 M24 mock treatment 0.0963 -0.00378 -0.27 0.0968 -0.00623 -0.39 -0.4632 -0.9835 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N01 compound treatment 0.1665 0.0664 4.69 0.2227 0.12 7.45 8.5867 0.9752 1651520 ChemDiv3_007327 COc1ccc(cc1)C(OC(=O)c2ccccc2)c3nccc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N02 compound treatment 0.1073 0.00722 0.51 0.1016 -0.00143 -0.09 0.2979 0.5751 1505116 ChemDiv3_007328 Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N03 compound treatment 0.1133 0.0132 0.93 0.1007 -0.00233 -0.15 0.5581 0.5903 3119046 ChemDiv3_007329 CC(=O)N1CN(Cc2c3CCCCc3sc12)C4CCS(=O)(=O)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N04 compound treatment 0.0854 -0.0147 -1.04 0.0932 -0.00983 -0.61 -1.1664 -0.9683 1135097 ChemDiv3_007330 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)c(C)c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N05 compound treatment 0.1826 0.0825 5.83 0.1495 0.0465 2.89 6.1697 0.9476 3119047 ChemDiv3_007331 Oc1ccc(NC(=O)CN2CC(=O)Oc3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N06 compound treatment 0.1008 7.19E-4 0.05 0.102 -0.00103 -0.06 -0.0094 -0.115 3027214 ChemDiv3_007332 CCOC(=O)C1=C(NC(=S)NC1CC)c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N07 compound treatment 0.1082 0.00812 0.57 0.1016 -0.00143 -0.09 0.3428 0.5904 3119048 ChemDiv3_007333 CC(C)(C)NC(=O)c1ccc(cc1)n2nc(c3CCc4occc4-c32)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N08 compound treatment 0.1046 0.00452 0.32 0.1059 0.00287 0.18 0.3522 0.9623 3119179 ChemDiv3_007334 CCc1nnc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3)s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N09 compound treatment 0.0981 -0.00198 -0.14 0.1016 -0.00143 -0.09 -0.162 -0.9761 3027218 ChemDiv3_007335 OC(=O)c1nn(c-2c1CCc3occc32)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N10 compound treatment 0.0922 -0.00788 -0.56 0.0908 -0.0122 -0.76 -0.9322 -0.9882 3119180 ChemDiv3_007336 COc1ccc(NC(=C2C(=O)CC(C)(C)CC2=O)CCCN3C(=O)c4ccccc4C3=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N11 compound treatment 0.3696 0.27 19.05 0.1252 0.0222 1.38 14.4466 0.7563 3027294 ChemDiv3_007337 CCOC(=O)c1ccc2nc(nc(NCCc3ccc(OC)cc3)c2c1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N12 compound treatment 0.1011 0.00102 0.07 0.1024 -6.3E-4 -0.04 0.0232 0.2828 1740813 ChemDiv3_007338 COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCN(CC4)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N13 compound treatment 0.1017 0.00162 0.11 0.1092 0.00617 0.38 0.3525 0.8796 3027297 ChemDiv3_007339 COc1ccc(Cn2c(C)cc(O)cc2=O)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N14 compound treatment 1.0231 0.923 65.24 1.0403 0.937 58.34 87.3857 0.9984 1296230 ChemDiv3_007340 Cc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N15 compound treatment 0.7649 0.665 46.99 0.7644 0.661 41.17 62.3373 0.9978 3027299 ChemDiv3_007341 OCn1c2CCCCc2c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N16 compound treatment 0.0991 -9.81E-4 -0.07 0.0993 -0.00373 -0.23 -0.2132 -0.8799 3119181 ChemDiv3_007342 Cc1ccc(cc1C)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccs5)C(=O)CC(C)(C)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N17 compound treatment 0.0891 -0.011 -0.78 0.0957 -0.00733 -0.46 -0.8715 -0.9679 3027303 ChemDiv3_007343 Brc1ccc(cc1)C(=O)C(C(=O)N2CCCCC2)n3ccccc3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N18 compound treatment 0.0827 -0.0174 -1.23 0.1145 0.0115 0.71 -0.3639 -0.2561 3119182 ChemDiv3_007344 CCOC(=O)c1cnc2c(OC)cccc2c1NC3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N19 compound treatment 0.1053 0.00522 0.37 0.1141 0.0111 0.69 0.7481 0.9571 3027305 ChemDiv3_007345 CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N20 compound treatment 0.0966 -0.00348 -0.25 0.0881 -0.0149 -0.93 -0.8311 -0.8645 1741518 ChemDiv3_007346 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC(C)C4)nc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N21 compound treatment 0.0945 -0.00558 -0.39 0.0997 -0.00333 -0.21 -0.4255 -0.9549 3027307 ChemDiv3_007347 COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N22 compound treatment 0.0922 -0.00788 -0.56 0.0986 -0.00443 -0.28 -0.5889 -0.9474 1286138 ChemDiv3_007348 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N23 mock treatment 0.0923 -0.00778 -0.55 0.1045 0.00147 0.09 -0.3242 -0.5815 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 N24 mock treatment 0.0921 -0.00798 -0.56 0.1034 3.7E-4 0.02 -0.3826 -0.6777 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O01 compound treatment 0.0881 -0.012 -0.85 0.0981 -0.00493 -0.31 -0.8158 -0.9057 1788832 ChemDiv3_007349 O=C(N(Cc1ccccc1)Cc2ccccc2)c3nc4ncccn4n3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O02 compound treatment 0.0894 -0.0107 -0.75 0.0907 -0.0123 -0.77 -1.0765 -1.0 3119183 ChemDiv3_007350 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccc4cccnc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O03 compound treatment 0.0999 -1.81E-4 -0.01 0.1014 -0.00163 -0.1 -0.0808 -0.7901 3027446 ChemDiv3_007351 COc1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O04 compound treatment 0.1173 0.0172 1.22 0.0953 -0.00773 -0.48 0.5204 0.3976 3119184 ChemDiv3_007352 OC(=O)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=O)O)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O05 compound treatment 0.1458 0.0457 3.23 0.0999 -0.00313 -0.19 2.1473 0.6633 3027447 ChemDiv3_007353 CCSC1=C(C#N)C(=O)NCS1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O06 compound treatment 1.1054 1.01 71.06 0.3959 0.293 18.23 63.1372 0.8606 3119185 ChemDiv3_007354 Clc1ccccc1C2N=C(Nc3nc4ccccc4s3)NC5=C2C(=O)CCC5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O07 compound treatment 0.0957 -0.00438 -0.31 0.1046 0.00157 0.1 -0.1499 -0.4615 3027478 ChemDiv3_007355 COc1ccc(cc1)C2=Cc3ccccc3C(C)(C)O2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O08 compound treatment 0.0957 -0.00438 -0.31 0.11 0.00697 0.43 0.0878 0.1647 3119186 ChemDiv3_007356 CC1(C)CC(=O)C2=C(C1)NCN(Cc3ccc4OCOc4c3)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O09 compound treatment 0.1276 0.0275 1.95 0.109 0.00597 0.37 1.6382 0.8272 3119187 ChemDiv3_007357 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)Nc4ccccc4C(F)(F)F)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O10 compound treatment 0.0985 -0.00158 -0.11 0.109 0.00597 0.37 0.1837 0.4735 3027482 ChemDiv3_007358 CCCC[N+]1(C)C2CCC1CC(O)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O11 compound treatment 0.0979 -0.00218 -0.15 0.1105 0.00747 0.46 0.2198 0.4486 3027483 ChemDiv3_007359 OCCNS(=O)(=O)c1cccc2cccnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O12 compound treatment 0.0964 -0.00368 -0.26 0.0993 -0.00373 -0.23 -0.3482 -0.9984 3119188 ChemDiv3_007360 Cc1ccc2oc(c(CN3CCOCC3)c(=O)c2c1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O13 compound treatment 1.1836 1.08 76.59 1.1345 1.03 64.2 99.5537 0.9962 3027487 ChemDiv3_007361 CCCN1CC2CCCC3(C1)C(=O)NC4(CCCCC4)N=C23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O14 compound treatment 0.1126 0.0125 0.88 0.1231 0.0201 1.25 1.509 0.9857 3119189 ChemDiv3_007362 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)Nc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O15 compound treatment 0.2778 0.178 12.56 0.2429 0.14 8.71 15.0387 0.984 3119190 ChemDiv3_007363 Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O16 compound treatment 0.0961 -0.00398 -0.28 0.095 -0.00803 -0.5 -0.5524 -0.9631 3027489 ChemDiv3_007364 CCn1c(=N)n(CCCOc2ccc(Br)cc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O17 compound treatment 0.1651 0.065 4.6 0.1603 0.0573 3.56 5.7703 0.9921 3119191 ChemDiv3_007365 COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O18 compound treatment 0.0974 -0.00268 -0.19 0.1195 0.0165 1.03 0.5909 0.5668 3027491 ChemDiv3_007366 CN(C)C1=NC(N=C(C)O1)(C(F)(F)F)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O19 compound treatment 0.0896 -0.0105 -0.74 0.0959 -0.00713 -0.44 -0.8377 -0.97 3119192 ChemDiv3_007367 CN(CCO)C(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O20 compound treatment 0.0821 -0.018 -1.27 0.0888 -0.0142 -0.89 -1.525 -0.9844 3027493 ChemDiv3_007368 FC(F)(F)C1(C2CC(C=C2)N1C(=O)c3ccncc3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O21 compound treatment 0.095 -0.00508 -0.36 0.1093 0.00627 0.39 0.022 0.0415 3119193 ChemDiv3_007369 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCc5ccccc5C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O22 compound treatment 0.1163 0.0162 1.15 0.1125 0.00947 0.59 1.2274 0.9522 1582951 ChemDiv3_007370 CCN1CCN(CC1)C(c2cccnc2)c3ccc4cccnc4c3O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O23 mock treatment 0.092 -0.00808 -0.57 0.1041 0.00107 0.07 -0.3568 -0.6205 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 O24 mock treatment 0.1065 0.00642 0.45 0.1041 0.00107 0.07 0.3679 0.8023 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P01 compound treatment 0.9423 0.842 59.53 0.7924 0.689 42.91 72.4364 0.9871 1619302 ChemDiv3_007371 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P02 compound treatment 0.8105 0.71 50.22 0.7861 0.683 42.52 65.5716 0.9966 3119194 ChemDiv3_007372 Cc1ccc2NC(C3CC=CC3c2c1)c4ccc(/N=C/c5ccccc5)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P03 compound treatment 0.1034 0.00332 0.23 0.0961 -0.00693 -0.43 -0.1391 -0.2834 3027529 ChemDiv3_007373 CC(=O)N1CN(CCCn2ccnc2)Cc3c4CCCCc4sc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P04 compound treatment 0.086 -0.0141 -1.0 0.0794 -0.0236 -1.47 -1.7438 -0.9819 3027531 ChemDiv3_007374 O=S(=O)(Nc1ccccc1)/C=C/c2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P05 compound treatment 0.1242 0.0241 1.7 0.116 0.013 0.81 1.7763 0.9417 3119195 ChemDiv3_007375 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3CC(=O)Oc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P06 compound treatment 0.0881 -0.012 -0.85 0.0904 -0.0126 -0.79 -1.1547 -0.9993 1922912 ChemDiv3_007376 OC(CC(=O)/C=C/c1ccccc1)(c2ccccc2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P07 compound treatment 0.1045 0.00442 0.31 0.1061 0.00307 0.19 0.356 0.9722 3027533 ChemDiv3_007377 COC(=O)c1oc2CC(C)(C)c3nc4ccccc4nc3-c2c1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P08 compound treatment 1.3452 1.25 88.01 1.2079 1.1 68.77 110.8612 0.9926 1600357 ChemDiv3_007378 CCc1ccc(cc1)N2NC(=O)C(=C(C)C)C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P09 compound treatment 0.1163 0.0162 1.15 0.1256 0.0226 1.4 1.804 0.9949 3119196 ChemDiv3_007379 Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c3ccc(C)cc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P10 compound treatment 0.122 0.0219 1.55 0.1359 0.0329 2.05 2.5422 0.9906 1389317 ChemDiv3_007380 S=C(NCCc1ccccc1)N2CCc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P11 compound treatment 0.0943 -0.00578 -0.41 0.0929 -0.0101 -0.63 -0.7348 -0.978 3119197 ChemDiv3_007381 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1Cc4ccccn4)N 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P12 compound treatment 0.1456 0.0455 3.22 0.1314 0.0284 1.77 3.5237 0.9601 1520017 ChemDiv3_007382 O=C(NCC1CCCO1)c2ccc3c(=O)n(c4ccccc4)c(=S)[nH]c3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P13 compound treatment 0.0884 -0.0117 -0.83 0.0903 -0.0127 -0.79 -1.1441 -0.9998 3027536 ChemDiv3_007383 COc1ccc(CCn2c(C)cc(O)cc2=O)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P14 compound treatment 1.4241 1.32 93.59 0.0916 -0.0114 -0.71 65.673 0.7017 1672880 ChemDiv3_007384 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P15 compound treatment 0.0952 -0.00488 -0.35 0.0871 -0.0159 -0.99 -0.9451 -0.9002 3027538 ChemDiv3_007385 O=C1CCC(=O)N1CCOP2(=O)COc3ccccc3OC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P16 compound treatment 0.1568 0.0567 4.01 0.1521 0.0491 3.05 4.9946 0.991 3119321 ChemDiv3_007386 CCN(CC)CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4cccc(F)c4)C(=O)CC(C)(C)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P17 compound treatment 0.1054 0.00532 0.38 0.0986 -0.00443 -0.28 0.0709 0.152 3027592 ChemDiv3_007387 Oc1ccccc1CNCc2ccccn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P18 compound treatment 0.117 0.0169 1.2 0.1068 0.00377 0.23 1.0115 0.83 3119322 ChemDiv3_007388 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCC4(CC3)OCCO4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P19 compound treatment 0.1068 0.00672 0.47 0.1133 0.0103 0.64 0.7878 0.9893 1582507 ChemDiv3_007389 CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P20 compound treatment 0.0837 -0.0164 -1.16 0.0924 -0.0106 -0.66 -1.2866 -0.9648 3119323 ChemDiv3_007390 COC(=O)c1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P21 compound treatment 0.088 -0.0121 -0.85 0.0835 -0.0195 -1.22 -1.4634 -0.9851 1257313 ChemDiv3_007391 O=C1N(CCSC(=S)N2CCSCC2)Cc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P22 compound treatment 0.1478 0.0477 3.37 0.1969 0.0939 5.84 6.5165 0.9659 1190401 ChemDiv3_007392 Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c4ccccc24)c1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P23 mock treatment 0.0996 -4.81E-4 -0.03 0.0998 -0.00323 -0.2 -0.1662 -0.8152 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2021 P24 mock treatment 0.0922 -0.00788 -0.56 0.0997 -0.00333 -0.21 -0.5405 -0.9093 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A01 compound treatment 0.086 -0.0182 -1.28 0.0826 -0.0138 -0.86 -1.5131 -0.9807 1539835 ChemDiv3_007393 Fc1ccccc1C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A02 compound treatment 0.1057 0.00155 0.11 0.0987 0.00234 0.15 0.1802 0.9902 3119324 ChemDiv3_007394 O=C(NCCCN1CCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A03 compound treatment 0.0981 -0.00605 -0.43 0.0843 -0.0121 -0.75 -0.8335 -0.9644 3119325 ChemDiv3_007395 COc1ccc(cc1Cl)n2nc(C(=O)NCC(=O)NC3CCCCCC3)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A04 compound treatment 0.109 0.00485 0.34 0.0976 0.00124 0.08 0.2967 0.8448 3027601 ChemDiv3_007396 Cc1c(sc2nc3CCCn3c(=O)c12)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A05 compound treatment 0.3529 0.249 17.58 0.0972 8.35E-4 0.05 12.4695 0.7092 3027602 ChemDiv3_007397 CC(=O)Nn1cc(C(=O)O)c2ccccc2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A06 compound treatment 0.0823 -0.0219 -1.54 0.0806 -0.0158 -0.98 -1.786 -0.976 3119326 ChemDiv3_007398 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A07 compound treatment 0.1559 0.0517 3.66 0.123 0.0266 1.66 3.7588 0.936 3119327 ChemDiv3_007399 COc1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A08 compound treatment 0.081 -0.0232 -1.64 0.0769 -0.0195 -1.21 -2.0138 -0.9891 3119328 ChemDiv3_007400 CN(Cc1ccccc1)S(=O)(=O)c2cc(Br)cc3CCN(C(=O)C)c32 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A09 compound treatment 0.1176 0.0134 0.95 0.1 0.00364 0.23 0.8322 0.8516 3027661 ChemDiv3_007401 COC(=O)Cn1cnc2sc(C)c(c2c1=O)S(=O)(=O)N3CC(C)CC(C)C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A10 compound treatment 0.1379 0.0337 2.39 0.125 0.0286 1.78 2.9471 0.9897 3119329 ChemDiv3_007402 CC(C)CCNC(=O)c1cc(Sc2ccc(F)cc2)nc3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A11 compound treatment 0.0938 -0.0104 -0.73 0.0982 0.00184 0.11 -0.4366 -0.5896 3119330 ChemDiv3_007403 COc1ccccc1N2CCN(CC2)C(=O)c3cnc(Nc4ccc(C)c(Cl)c4)c5ccccc35 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A12 compound treatment 0.1372 0.033 2.34 0.1199 0.0235 1.46 2.6877 0.9747 1295744 ChemDiv3_007404 COC(=O)C(C)Sc1ncnc2n(cc(c3ccccc3)c12)c4ccc(OC)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A13 compound treatment 0.1061 0.00195 0.14 0.1027 0.00634 0.39 0.3762 0.9007 3119331 ChemDiv3_007405 COc1cccc(c1)C2C(C(=O)O)c3ccccc3C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A14 compound treatment 0.1043 1.48E-4 0.01 0.0967 3.35E-4 0.02 0.0222 0.9493 3027666 ChemDiv3_007406 COc1ccc(cc1)n2nc(C(=O)NCC(=O)N3CCCC3)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A15 compound treatment 0.1081 0.00395 0.28 0.0982 0.00184 0.11 0.2781 0.9223 3119332 ChemDiv3_007407 O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC3CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A16 compound treatment 0.1203 0.0161 1.14 0.1065 0.0101 0.63 1.2532 0.9609 1729397 ChemDiv3_007408 CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A17 compound treatment 0.1042 4.84E-5 0.0 0.1032 0.00684 0.43 0.3033 0.7128 3027669 ChemDiv3_007409 O=C(NCCC1=CCCCC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A18 compound treatment 0.1036 -5.52E-4 -0.04 0.1061 0.00974 0.61 0.4009 0.6602 1492777 ChemDiv3_007410 COc1ccccc1c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CC(C)OC(C)C4)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A19 compound treatment 0.1926 0.0884 6.25 0.1868 0.0904 5.63 8.4011 0.9986 3119333 ChemDiv3_007411 CC1CCCN(C1)C(=O)Cc2cn(Cc3cccc(Cl)c3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A20 compound treatment 0.1059 0.00175 0.12 0.0977 0.00134 0.08 0.1462 0.9814 3027725 ChemDiv3_007412 COCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC=C)CC=C)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A21 compound treatment 0.0964 -0.00775 -0.55 0.0944 -0.00196 -0.12 -0.4739 -0.8441 3119334 ChemDiv3_007413 COc1ccc(CCNC(=O)CSc2cc(Cl)nc3ccc(C)cc23)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A22 compound treatment 0.1081 0.00395 0.28 0.0944 -0.00196 -0.12 0.1109 0.3639 3027727 ChemDiv3_007414 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)NC(c4ccccc4)c5ccccc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A23 mock treatment 0.1115 0.00735 0.52 0.1016 0.00524 0.33 0.5977 0.9748 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 A24 mock treatment 0.1113 0.00715 0.51 0.1034 0.00704 0.44 0.6669 0.9975 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B01 compound treatment 0.0891 -0.0151 -1.06 0.0896 -0.00676 -0.42 -1.05 -0.9177 3119335 ChemDiv3_007415 CC(C)Cc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B02 compound treatment 0.367 0.263 18.58 0.353 0.257 15.97 24.4328 0.9972 3119336 ChemDiv3_007416 CCCCn1/c(=N\C(=O)C(C)(C)C)/c(cc2c(=O)n3ccccc3nc12)C(=O)OCC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B03 compound treatment 0.1168 0.0126 0.89 0.1214 0.025 1.56 1.7341 0.9652 1729864 ChemDiv3_007417 COc1ccc(cc1OC)S(=O)(=O)Nc2nc3ccccc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B04 compound treatment 0.1251 0.0209 1.48 0.1022 0.00584 0.36 1.3039 0.8552 3119337 ChemDiv3_007418 CCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B05 compound treatment 0.0973 -0.00685 -0.48 0.0866 -0.00976 -0.61 -0.7722 -0.9937 3027732 ChemDiv3_007419 Cc1ccc(CN(Cc2ccco2)C(=S)Nc3c(C)cc(C)cc3C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B06 compound treatment 0.2416 0.137 9.72 0.1393 0.0429 2.67 8.7596 0.8693 3119338 ChemDiv3_007420 Clc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B07 compound treatment 0.175 0.0708 5.01 0.1481 0.0517 3.22 5.8181 0.9772 3119339 ChemDiv3_007421 CC(C)c1ccc(NC(=O)C(N(C)c2ccccc2)c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B08 compound treatment 0.0995 -0.00465 -0.33 0.0842 -0.0122 -0.76 -0.7679 -0.9302 3027734 ChemDiv3_007422 O=C(CCS(=O)(=O)c1cccc2nsnc12)NC(c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B09 compound treatment 0.1439 0.0397 2.81 0.1272 0.0308 1.92 3.3438 0.9827 3119340 ChemDiv3_007423 CC(C)c1ccc(NC(=O)C(N(C)C(=O)Cc2cccs2)c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B10 compound treatment 1.6371 1.53 108.36 0.9311 0.835 51.96 113.3579 0.9433 3119341 ChemDiv3_007424 CC1CCCC(NC(=O)C2(O)N(C(=O)Nc3ccccc32)c4ccc(C)c(C)c4)C1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B11 compound treatment 0.1132 0.00905 0.64 0.0979 0.00154 0.1 0.5198 0.8038 3027737 ChemDiv3_007425 CCC(C)(N(C(=O)C)c1ccc(C)cc1)C(=O)NC2CCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B12 compound treatment 0.1035 -6.52E-4 -0.05 0.0956 -7.65E-4 -0.05 -0.0662 -0.9999 3027738 ChemDiv3_007426 CCOc1ccc(cc1)N(CC)S(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B13 compound treatment 0.1482 0.044 3.11 0.107 0.0106 0.66 2.6697 0.8387 3119342 ChemDiv3_007427 Cc1cccc(OCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B14 compound treatment 0.1046 4.48E-4 0.03 0.0968 4.35E-4 0.03 0.0416 0.997 3026787 ChemDiv3_007428 CCC(C)NC(=O)C1C(N(C)C(=O)c2cc(OC)c(OC)cc12)c3ccc(OC)c(OC)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B15 compound treatment 0.0943 -0.00985 -0.7 0.0898 -0.00656 -0.41 -0.7813 -0.9677 3119476 ChemDiv3_007429 CCCN1CCN(CC1)C(=O)Cn2cnc3sc(C)c(c3c2=O)S(=O)(=O)N4CCC(C)CC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B16 compound treatment 0.1027 -0.00145 -0.1 0.1047 0.00834 0.52 0.2943 0.5565 1498334 ChemDiv3_007430 CCSc1nc2NC3=C(C(c4ccccc4)c2c(=O)[nH]1)C(=O)CCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B17 compound treatment 0.0979 -0.00625 -0.44 0.09 -0.00636 -0.4 -0.5926 -0.9985 3026790 ChemDiv3_007431 COc1ccc(cc1)C2C(C(=O)Nc3ccc(OC)c(OC)c3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B18 compound treatment 0.1648 0.0606 4.29 0.1435 0.0471 2.93 5.1059 0.9829 3119477 ChemDiv3_007432 CCN(Cc1ccccc1)C(=O)CSc2nc3nc(C)c(Cc4ccccc4Cl)c(C)n3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B19 compound treatment 0.108 0.00385 0.27 0.0941 -0.00226 -0.14 0.0927 0.3025 3026791 ChemDiv3_007433 COc1ccc(cc1)C2C(C(=O)Nc3cc(C)c(Cl)cc3OC)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B20 compound treatment 0.0972 -0.00695 -0.49 0.0976 0.00124 0.08 -0.2931 -0.5893 3119478 ChemDiv3_007434 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)N3CCCCC3)c4ccc(OC)c(OC)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B21 compound treatment 0.1595 0.0553 3.91 0.1428 0.0464 2.89 4.8101 0.9889 3119479 ChemDiv3_007435 CC1CCCCN1C(=O)NC2(Oc3ccccc3O2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B22 compound treatment 0.1067 0.00255 0.18 0.0847 -0.0117 -0.73 -0.386 -0.516 3026794 ChemDiv3_007436 CCc1ccc(NC(=O)c2cnc(Nc3ccc(OC)cc3)c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B23 mock treatment 0.1109 0.00675 0.48 0.0971 7.35E-4 0.05 0.3697 0.7714 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 B24 mock treatment 0.1012 -0.00295 -0.21 0.0968 4.35E-4 0.03 -0.1284 -0.6101 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C01 compound treatment 0.13 0.0258 1.83 0.1449 0.0485 3.02 3.4281 0.971 1729621 ChemDiv3_007437 CC(Sc1cn(CCNC(=O)c2cccs2)c3ccccc13)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C02 compound treatment 0.0976 -0.00655 -0.46 0.0862 -0.0102 -0.63 -0.7748 -0.9882 3119480 ChemDiv3_007438 O=C(NCc1ccccc1)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C03 compound treatment 0.0935 -0.0107 -0.75 0.0859 -0.0105 -0.65 -0.993 -0.9974 3026797 ChemDiv3_007439 COc1ccc(cc1)N(C)C(=O)c2cnc(N3CCN(CC3)c4ncccn4)c5ccccc25 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C04 compound treatment 0.1054 0.00125 0.09 0.0908 -0.00556 -0.35 -0.1825 -0.5106 3119481 ChemDiv3_007440 Cn1c2ccccc2c3cnn(CNC(=O)Nc4ccc(F)cc4)c(=O)c13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C05 compound treatment 0.0852 -0.019 -1.34 0.0816 -0.0148 -0.92 -1.5971 -0.9831 3119482 ChemDiv3_007441 CCc1ccc(NC(=O)C2CCC(=O)N(C2c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C06 compound treatment 0.1262 0.022 1.56 0.1122 0.0158 0.99 1.799 0.9756 3026800 ChemDiv3_007442 CC1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C07 compound treatment 0.0984 -0.00575 -0.41 0.0876 -0.00876 -0.55 -0.6732 -0.9895 3119483 ChemDiv3_007443 COc1ccc(CNC(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C08 compound treatment 0.1463 0.0421 2.98 0.1342 0.0378 2.36 3.7719 0.9932 3026854 ChemDiv3_007444 Cc1cc(NC(=O)CCS(=O)(=O)c2nc(cc(n2)C(F)(F)F)c3ccc4OCOc4c3)no1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C09 compound treatment 0.1017 -0.00245 -0.17 0.0964 3.55E-5 0.0 -0.121 -0.698 3119484 ChemDiv3_007445 COc1ccc(cc1)N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C10 compound treatment 0.1541 0.0499 3.53 0.1715 0.0751 4.68 5.8034 0.9904 3026857 ChemDiv3_007446 Fc1ccc(Sc2cc(C(=O)NCCC3=CCCCC3)c4ccccc4n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C11 compound treatment 0.1305 0.0263 1.86 0.1028 0.00644 0.4 1.6002 0.84 3119485 ChemDiv3_007447 CCN(C(=O)c1coc(=O)c2ccccc12)c3cccc(c3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C12 compound treatment 0.1214 0.0172 1.22 0.1256 0.0292 1.82 2.1488 0.981 1182380 ChemDiv3_007448 CCOc1ccc(cc1)n2cc(c3ccccc3)c4c(SCC)ncnc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C13 compound treatment 0.0943 -0.00985 -0.7 0.0811 -0.0153 -0.95 -1.1642 -0.9883 3026859 ChemDiv3_007449 CN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4ccccc4Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C14 compound treatment 0.0987 -0.00545 -0.39 0.0817 -0.0147 -0.91 -0.9179 -0.9264 3119486 ChemDiv3_007450 COc1ccc(cc1)n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C15 compound treatment 0.1079 0.00375 0.26 0.1103 0.0139 0.87 0.8007 0.8828 3026861 ChemDiv3_007451 CCc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C16 compound treatment 0.0987 -0.00545 -0.39 0.0873 -0.00906 -0.56 -0.6714 -0.9827 1329624 ChemDiv3_007452 Fc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C17 compound treatment 0.1751 0.0709 5.01 0.1489 0.0525 3.27 5.8583 0.9785 3119487 ChemDiv3_007453 COc1ccc2cc(/C=N/Cc3ccc(C)cc3)c(nc2c1)N4CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C18 compound treatment 0.1161 0.0119 0.84 0.134 0.0376 2.34 2.2536 0.905 1251410 ChemDiv3_007454 COc1cccc(c1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C19 compound treatment 0.164 0.0598 4.23 0.0838 -0.0126 -0.78 2.4383 0.5668 3119488 ChemDiv3_007455 Clc1cccc(Cn2cc(CC(=O)Nc3nc4ccccc4s3)c5ccccc25)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C20 compound treatment 0.0984 -0.00575 -0.41 0.0892 -0.00716 -0.45 -0.6028 -0.9989 3026866 ChemDiv3_007456 CCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(COC)o3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C21 compound treatment 0.2118 0.108 7.61 0.1346 0.0382 2.38 7.0633 0.8859 3119489 ChemDiv3_007457 FC(F)(F)c1cccc(NC(=S)Nc2ccc3nc4CCCCCn4c(=O)c3c2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C22 compound treatment 0.1209 0.0167 1.18 0.0992 0.00284 0.18 0.9619 0.8036 3026868 ChemDiv3_007458 CCN(C(=O)Cn1c(=O)oc2ccccc12)c3cccc(c3)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C23 mock treatment 0.0962 -0.00795 -0.56 0.0989 0.00254 0.16 -0.2858 -0.4896 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 C24 mock treatment 0.1102 0.00605 0.43 0.109 0.0126 0.79 0.8584 0.959 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D01 compound treatment 0.1061 0.00195 0.14 0.1032 0.00684 0.43 0.3982 0.8905 1212159 ChemDiv3_007459 COc1ccc(OC)c(c1)S(=O)(=O)N2CC(C)OC(C)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D02 compound treatment 0.194 0.0898 6.35 0.183 0.0866 5.39 8.3038 0.9967 3119490 ChemDiv3_007460 CCCCn1/c(=N\C(=O)c2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D03 compound treatment 0.1127 0.00855 0.6 0.0968 4.35E-4 0.03 0.4464 0.7381 1880067 ChemDiv3_007461 CC1CN(C(C)CN1S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D04 compound treatment 0.5449 0.441 31.15 0.2002 0.104 6.46 26.5993 0.836 3026919 ChemDiv3_007462 CC(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D05 compound treatment 0.1365 0.0323 2.29 0.1242 0.0278 1.73 2.8419 0.9906 3119491 ChemDiv3_007463 COc1cc(Cl)c(C)cc1NC(=S)N(Cc2ccco2)Cc3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D06 compound treatment 0.1064 0.00225 0.16 0.0966 2.35E-4 0.01 0.1227 0.7691 3026921 ChemDiv3_007464 CCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D07 compound treatment 0.12 0.0158 1.12 0.1091 0.0127 0.79 1.3526 0.9857 3119492 ChemDiv3_007465 CC(C)c1ccc(NC(=O)C(N2CCc3ccccc23)c4ccccc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D08 compound treatment 0.1136 0.00945 0.67 0.1062 0.00984 0.61 0.9051 0.9991 3119493 ChemDiv3_007466 O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC3CCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D09 compound treatment 0.1085 0.00435 0.31 0.1008 0.00444 0.28 0.4126 0.9986 3026924 ChemDiv3_007467 CC(C)c1ccc(NC(=O)C(NC(=O)/C=C/c2ccc3OCOc3c2)c4ccccc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D10 compound treatment 0.1282 0.024 1.7 0.099 0.00264 0.16 1.318 0.7718 3119494 ChemDiv3_007468 CC(C)NC(=O)C1(O)N(C(=O)Nc2ccccc21)c3ccc(Cl)c(Cl)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D11 compound treatment 0.1051 9.48E-4 0.07 0.1039 0.00754 0.47 0.3791 0.8 3119495 ChemDiv3_007469 CCC(C)(N(C)C(=O)c1ccccn1)C(=O)NC2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D12 compound treatment 0.0969 -0.00725 -0.51 0.0872 -0.00916 -0.57 -0.7658 -0.9986 3026926 ChemDiv3_007470 CCN(c1ccc(F)cc1)S(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D13 compound treatment 0.1966 0.0924 6.53 0.1096 0.0132 0.82 5.2032 0.79 3119496 ChemDiv3_007471 Cc1cc(nc2ccc(NC(=O)CCC3CCCC3)cc12)N4CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D14 compound treatment 0.0996 -0.00455 -0.32 0.0903 -0.00606 -0.38 -0.4944 -0.9968 3026928 ChemDiv3_007472 COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D15 compound treatment 0.0957 -0.00845 -0.6 0.0943 -0.00206 -0.13 -0.5133 -0.84 3119634 ChemDiv3_007473 COCCN1C(C(C(=O)NCc2ccccc2OC)c3ccccc3C1=O)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D16 compound treatment 0.3308 0.227 16.02 0.1753 0.0789 4.91 14.8024 0.8834 3119635 ChemDiv3_007474 CCOC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)C(C(C)C2)C(=O)OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D17 compound treatment 0.1122 0.00805 0.57 0.1686 0.0722 4.5 3.5816 0.7903 3026931 ChemDiv3_007475 COc1ccc(cc1)C2C(C(=O)Nc3ccc(cc3)C(F)(F)F)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D18 compound treatment 0.1289 0.0247 1.75 0.1228 0.0264 1.65 2.4005 0.9995 3119636 ChemDiv3_007476 Cc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NCc4c(F)cc(F)cc4F)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D19 compound treatment 0.1 -0.00415 -0.29 0.0906 -0.00576 -0.36 -0.4612 -0.995 3119637 ChemDiv3_007477 COc1ccc(cc1)C2C(C(=O)NCCCN3CCC(C)CC3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D20 compound treatment 0.0956 -0.00855 -0.6 0.0849 -0.0115 -0.71 -0.932 -0.9966 3119638 ChemDiv3_007478 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)N3CCN(CC3)c4ccccc4)c5ccc(F)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D21 compound treatment 0.1781 0.0739 5.23 0.1836 0.0872 5.43 7.5355 0.9998 3026981 ChemDiv3_007479 FC(F)(F)C1(NC(=O)N2CCCc3ccccc23)Oc4ccccc4O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D22 compound treatment 0.7524 0.648 45.82 0.1166 0.0202 1.26 33.2909 0.7263 3119639 ChemDiv3_007480 COc1ccc(CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCC(C)CC4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D23 mock treatment 0.0995 -0.00465 -0.33 0.0931 -0.00326 -0.2 -0.3762 -0.9732 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 D24 mock treatment 0.102 -0.00215 -0.15 0.0921 -0.00426 -0.27 -0.2952 -0.9651 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E01 compound treatment 0.1016 -0.00255 -0.18 0.0995 0.00314 0.2 0.0105 0.0394 3026983 ChemDiv3_007481 COC(=O)COc1nsnc1N2CCOCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E02 compound treatment 0.975 0.871 61.56 0.6097 0.513 31.95 66.1195 0.9534 3119640 ChemDiv3_007482 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)/C=C/c5cccs5)cc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E03 compound treatment 0.1605 0.0563 3.98 0.1529 0.0565 3.52 5.3047 0.9981 3026984 ChemDiv3_007483 CCN(C(=O)c1cnc(N2CCN(CC2)c3ncccn3)c4ccccc14)c5cccc(Cl)c5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E04 compound treatment 0.1013 -0.00285 -0.2 0.1092 0.0128 0.8 0.4224 0.5126 3119641 ChemDiv3_007484 Cc1cc2ccccc2c(=O)n1CC(=O)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E05 compound treatment 0.1157 0.0115 0.82 0.1104 0.014 0.87 1.1949 0.9994 3026987 ChemDiv3_007485 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)N4CCOCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E06 compound treatment 0.1138 0.00965 0.68 0.1134 0.017 1.06 1.232 0.9772 3119642 ChemDiv3_007486 CC1CC(C)(C)NC(=S)N1CC(=O)Nc2ccccc2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E07 compound treatment 0.0943 -0.00985 -0.7 0.0848 -0.0116 -0.72 -1.0014 -0.9999 3119643 ChemDiv3_007487 COc1ccccc1CNC(=O)Cn2cnc3ccc(cc3c2=O)S(=O)(=O)N4CCC(C)CC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E08 compound treatment 0.4627 0.359 25.34 0.2355 0.139 8.66 24.0445 0.8978 3026990 ChemDiv3_007488 COc1ccccc1c2cc(nc(n2)S(=O)(=O)CCCC(=O)N3CCCCC3C)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E09 compound treatment 0.1013 -0.00285 -0.2 0.101 0.00464 0.29 0.0615 0.1747 3119644 ChemDiv3_007489 COc1ccc(CNC(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E10 compound treatment 0.0916 -0.0126 -0.89 0.0952 -0.00116 -0.07 -0.6786 -0.7623 3119645 ChemDiv3_007490 CCC(C)N1C(C(=O)NC2CCCC(C)C2C)C3(OC4C=C3)C(C4C(=O)Nc5cccc(C)c5)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E11 compound treatment 0.1135 0.00935 0.66 0.111 0.0146 0.91 1.1114 0.9876 3026993 ChemDiv3_007491 CN(C(=O)c1coc(=O)c2ccccc12)c3ccc(F)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E12 compound treatment 1.9128 1.81 127.84 2.1472 2.05 127.65 180.6619 1.0 3026995 ChemDiv3_007492 Cn1c(C(=O)O)c(CC(=O)Nc2cnc3ccccc3c2)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E13 compound treatment 0.1195 0.0153 1.08 0.1056 0.00924 0.57 1.1736 0.9559 3028013 ChemDiv3_007493 COc1ccc(CNC(=O)c2cc3c(=O)oc4ccccc4c3s2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E14 compound treatment 0.1208 0.0166 1.18 0.0992 0.00284 0.18 0.9569 0.8042 3028014 ChemDiv3_007494 COc1ccc(cc1)n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E15 compound treatment 1.445 1.34 94.78 1.3606 1.26 78.69 122.66 0.9957 3028015 ChemDiv3_007495 CCc1ccc(CNC(=O)c2coc(=O)c3ccccc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E16 compound treatment 0.1059 0.00175 0.12 0.0975 0.00114 0.07 0.1374 0.9649 1175664 ChemDiv3_007496 COc1ccc(cc1)n2nc3CS(=O)Cc3c2NC(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E17 compound treatment 0.1253 0.0211 1.49 0.112 0.0156 0.97 1.7452 0.9784 3028016 ChemDiv3_007497 CCc1ccc(Nc2nc3cc(OC)ccc3cc2C#N)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E18 compound treatment 0.0956 -0.00855 -0.6 0.0881 -0.00826 -0.51 -0.7912 -0.9968 1274303 ChemDiv3_007498 COc1cccc(c1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)o2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E19 compound treatment 0.1931 0.0889 6.29 0.1813 0.0849 5.29 8.184 0.9963 3119646 ChemDiv3_007499 CCC1CCCCN1C(=O)Cc2cn(Cc3cccc(Cl)c3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E20 compound treatment 0.1062 0.00205 0.14 0.0954 -9.65E-4 -0.06 0.0599 0.3823 3119647 ChemDiv3_007500 FC(F)(F)c1ccc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E21 compound treatment 0.081 -0.0232 -1.64 0.0766 -0.0198 -1.23 -2.027 -0.9901 3028017 ChemDiv3_007501 Cc1cccc(CCNC(=S)Nc2ccc3nc4CCCCCn4c(=O)c3c2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E22 compound treatment 0.1065 0.00235 0.17 0.0955 -8.65E-4 -0.05 0.0793 0.4546 3119648 ChemDiv3_007502 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2ccc3OCCOc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E23 mock treatment 0.1039 -2.52E-4 -0.02 0.0977 0.00134 0.08 0.0462 0.5435 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 E24 mock treatment 0.1023 -0.00185 -0.13 0.1026 0.00624 0.39 0.1819 0.4441 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F01 compound treatment 0.0878 -0.0164 -1.16 0.0862 -0.0102 -0.63 -1.2646 -0.9598 1624488 ChemDiv3_007503 COc1ccc(OC)c(c1)S(=O)(=O)N2CCc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F02 compound treatment 0.4253 0.321 22.7 0.4098 0.313 19.51 29.8466 0.9972 3119649 ChemDiv3_007504 CCCCn1/c(=N\C(=O)C(C)Oc2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F03 compound treatment 0.1012 -0.00295 -0.21 0.0997 0.00334 0.21 -7.0E-4 -0.0024 3119650 ChemDiv3_007505 CCc1ccc(NC(=S)N(CCCN2CCCCC2)Cc3cccs3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F04 compound treatment 0.1079 0.00375 0.26 0.0895 -0.00686 -0.43 -0.1148 -0.2283 3028018 ChemDiv3_007506 CC1CC(C)CN(C1)c2nc3n(C)c(=O)n(C)c(=O)c3n2CCSc4nnc(C)s4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F05 compound treatment 0.503 0.399 28.19 0.3138 0.217 13.53 29.5049 0.9435 3119651 ChemDiv3_007507 CSc1cccc(NC(=S)N(CCN2CCCCC2)Cc3ccco3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F06 compound treatment 0.1348 0.0306 2.17 0.1084 0.012 0.75 2.0616 0.8994 3028019 ChemDiv3_007508 CC1CCCCN1C(=O)CCS(=O)(=O)c2cccc3nonc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F07 compound treatment 0.1195 0.0153 1.08 0.0957 -6.65E-4 -0.04 0.7379 0.6797 3119652 ChemDiv3_007509 COc1ccc(cc1)C(NC(=O)Cc2cc3ccccc3[nH]2)C(=O)Nc4ccc5OCCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F08 compound treatment 0.0979 -0.00625 -0.44 0.0903 -0.00606 -0.38 -0.5794 -0.9969 3028020 ChemDiv3_007510 CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F09 compound treatment 0.1626 0.0584 4.13 0.1362 0.0398 2.48 4.6746 0.9702 3119653 ChemDiv3_007511 COc1ccc(cc1)C(N(Cc2ccco2)C(=O)c3cnccn3)C(=O)Nc4ccc(cc4)C(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F10 compound treatment 0.092 -0.0122 -0.86 0.0798 -0.0166 -1.03 -1.3364 -0.9959 1174354 ChemDiv3_007512 CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F11 compound treatment 0.098 -0.00615 -0.43 0.0928 -0.00356 -0.22 -0.4644 -0.9512 3028021 ChemDiv3_007513 CCC(C)(N(C)C(=O)Cc1cccs1)C(=O)NC2CCCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F12 compound treatment 0.1106 0.00645 0.46 0.108 0.0116 0.72 0.8344 0.9751 1379326 ChemDiv3_007514 O=C(CN1C(=O)c2ccccc2S1(=O)=O)N3CCOCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F13 compound treatment 2.2366 2.13 150.73 1.7306 1.63 101.72 178.51 0.9817 3119654 ChemDiv3_007515 COc1ccc(/C=C/C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F14 compound treatment 0.1011 -0.00305 -0.22 0.0881 -0.00826 -0.51 -0.5163 -0.9255 3028022 ChemDiv3_007516 COC(=O)c1cn(NC(=O)C(C2CCCC2)c3ccccc3)c(=O)c4ccccc14 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F15 compound treatment 0.1057 0.00155 0.11 0.096 -3.65E-4 -0.02 0.0613 0.5488 3119655 ChemDiv3_007517 CCN1CCCC1CNC(=O)C2C(N(CCOC)C(=O)c3ccccc23)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F16 compound treatment 1.2218 1.12 79.0 1.1084 1.01 62.99 100.4042 0.9937 1872278 ChemDiv3_007518 CC1CCN(CC1)/C(=C/c2nsc(Nc3ccc(F)c(Cl)c3)n2)/C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F17 compound treatment 0.0974 -0.00675 -0.48 0.0858 -0.0106 -0.66 -0.8024 -0.9876 3119656 ChemDiv3_007519 COc1ccc(cc1)C2C(C(=O)NC3CCCC(C)C3C)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F18 compound treatment 0.1271 0.0229 1.62 0.1041 0.00774 0.48 1.4875 0.8791 3119795 ChemDiv3_007520 COc1ccccc1CNC(=O)c2ccc3SCC(=O)N(Cc4ccc(F)cc4Cl)c3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F19 compound treatment 0.1064 0.00225 0.16 0.0939 -0.00246 -0.15 0.0039 0.0177 3028024 ChemDiv3_007521 CCCCN(C)C(=O)C1C(N(Cc2ccc(F)cc2)C(=O)c3ccccc13)c4ccc(OC)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F20 compound treatment 0.1029 -0.00125 -0.09 0.1026 0.00624 0.39 0.2119 0.5323 3119796 ChemDiv3_007522 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)NCC3CCCO3)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F21 compound treatment 0.1502 0.046 3.25 0.134 0.0376 2.34 3.958 0.987 3028025 ChemDiv3_007523 CC(C)CNC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F22 compound treatment 1.8337 1.73 122.25 1.0299 0.934 58.11 127.5326 0.9422 3119797 ChemDiv3_007524 CC1CCN(CC1)c2cc(C)c3cc(NC(=O)c4ccc5OCOc5c4)ccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F23 mock treatment 0.1119 0.00775 0.55 0.1044 0.00804 0.5 0.7409 0.999 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 F24 mock treatment 0.1054 0.00125 0.09 0.1016 0.00524 0.33 0.2928 0.8673 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G01 compound treatment 0.0965 -0.00765 -0.54 0.095 -0.00136 -0.08 -0.4425 -0.8082 3119798 ChemDiv3_007525 CCOC(=O)C1CCN(CC1)C(=O)c2n[nH]c(=O)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G02 compound treatment 0.1738 0.0696 4.92 0.1643 0.0679 4.23 6.4712 0.9971 3028026 ChemDiv3_007526 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)CCN5CCOCC5)cc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G03 compound treatment 0.1112 0.00705 0.5 0.1003 0.00394 0.24 0.5255 0.9466 3119799 ChemDiv3_007527 COc1ccc(cc1)C2C(C(=O)NC3CCCCC3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G04 compound treatment 0.1234 0.0192 1.36 0.1095 0.0131 0.82 1.5402 0.9703 3119800 ChemDiv3_007528 CC(C)c1ccc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G05 compound treatment 0.0979 -0.00625 -0.44 0.0971 7.35E-4 0.05 -0.2801 -0.6305 3028027 ChemDiv3_007529 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)NC4CCCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G06 compound treatment 0.116 0.0118 0.84 0.1053 0.00894 0.56 0.9855 0.9802 3119801 ChemDiv3_007530 CC1CC(C)(C)NC(=S)N1CC(=O)N2CCC(Cc3ccccc3)CC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G07 compound treatment 0.0851 -0.0191 -1.35 0.078 -0.0184 -1.14 -1.7605 -0.9967 3119802 ChemDiv3_007531 CCCCN(CC)C(=O)Cn1cnc2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G08 compound treatment 0.1408 0.0366 2.59 0.1075 0.0111 0.69 2.3218 0.8658 3028028 ChemDiv3_007532 COC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c2cccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G09 compound treatment 0.1072 0.00305 0.22 0.0926 -0.00376 -0.23 -0.0133 -0.0419 3119803 ChemDiv3_007533 COc1ccc(CNC(=O)c2cnc(Nc3ccccc3OC)c4ccccc24)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G10 compound treatment 0.1072 0.00305 0.22 0.0933 -0.00306 -0.19 0.0175 0.0608 3119804 ChemDiv3_007534 CCC(C)N1C(C(=O)NC2CCCCC2)C3(OC4C=C3)C(C4C(=O)Nc5cccc(Cl)c5)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G11 compound treatment 0.1326 0.0284 2.01 0.1162 0.0198 1.23 2.2949 0.9726 3028029 ChemDiv3_007535 CN(C(=O)c1coc(=O)c2ccccc12)c3cccc(C)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G12 compound treatment 0.113 0.00885 0.63 0.1265 0.0301 1.88 1.7686 0.8945 3028030 ChemDiv3_007536 Cn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G13 compound treatment 0.0967 -0.00745 -0.53 0.0912 -0.00516 -0.32 -0.5997 -0.9719 3119805 ChemDiv3_007537 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3cc4c(=O)oc5ccccc5c4s3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G14 compound treatment 0.092 -0.0122 -0.86 0.0809 -0.0155 -0.96 -1.288 -0.9984 1158320 ChemDiv3_007538 Cc1ccc2NC(=O)CN(C(c3ccc(F)cc3)c2c1)C(=O)COc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G15 compound treatment 0.0882 -0.016 -1.13 0.0895 -0.00686 -0.43 -1.0994 -0.9118 3119806 ChemDiv3_007539 Cc1ccc(CNC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G16 compound treatment 0.1087 0.00455 0.32 0.0975 0.00114 0.07 0.2773 0.8424 1232646 ChemDiv3_007540 CCC(=O)Nc1c2CS(=O)Cc2nn1c3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G17 compound treatment 0.1041 -5.16E-5 0.0 0.1054 0.00904 0.56 0.3951 0.7025 3028031 ChemDiv3_007541 CC(C)NC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G18 compound treatment 0.0959 -0.00825 -0.58 0.0951 -0.00126 -0.08 -0.4681 -0.7953 1173970 ChemDiv3_007542 COc1ccc(c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCC(C)CC4)o2)c(OC)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G19 compound treatment 0.1053 0.00115 0.08 0.0997 0.00334 0.21 0.2042 0.916 3028032 ChemDiv3_007543 COC(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G20 compound treatment 0.1039 -2.52E-4 -0.02 0.1054 0.00904 0.56 0.3851 0.6844 3119807 ChemDiv3_007544 COc1ccc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G21 compound treatment 0.1497 0.0455 3.22 0.0872 -0.00916 -0.57 1.8732 0.5729 3028033 ChemDiv3_007545 O=c1n2CCCCCc2nc3ccc(NC(=S)NC4CCCCCC4)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G22 compound treatment 0.0999 -0.00425 -0.3 0.0928 -0.00356 -0.22 -0.3694 -0.9889 3119808 ChemDiv3_007546 CC1Cc2ccccc2N1C(=O)CCN3C(C)CC(C)(C)NC3=S 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G23 mock treatment 0.1021 -0.00205 -0.15 0.0929 -0.00346 -0.22 -0.255 -0.9814 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 G24 mock treatment 0.0949 -0.00925 -0.65 0.0864 -0.00996 -0.62 -0.901 -0.9997 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H01 compound treatment 0.0926 -0.0116 -0.82 0.0783 -0.0181 -1.12 -1.3724 -0.9877 3028034 ChemDiv3_007547 COc1ccc(OC)c(c1)S(=O)(=O)N2CCCc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H02 compound treatment 0.2533 0.149 10.54 0.2487 0.152 9.48 14.1594 0.9986 3119809 ChemDiv3_007548 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C4CCCCC4)\c1=N/C(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H03 compound treatment 0.4848 0.381 26.91 0.3155 0.219 13.64 28.6701 0.9504 3119810 ChemDiv3_007549 CCc1ccc(NC(=S)N(CCCN2CCCC2)Cc3ccco3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H04 compound treatment 0.0879 -0.0163 -1.15 0.0901 -0.00626 -0.39 -1.088 -0.8969 3028035 ChemDiv3_007550 CN(Cc1ccccc1)c2nc3n(C)c(=O)n(C)c(=O)c3n2CCSc4nc5ccccc5o4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H05 compound treatment 0.0914 -0.0128 -0.9 0.0954 -9.65E-4 -0.06 -0.6798 -0.7525 3119811 ChemDiv3_007551 Clc1ccccc1NC(=S)N(CCN2CCCCCC2)Cc3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H06 compound treatment 0.124 0.0198 1.4 0.1052 0.00884 0.55 1.3809 0.9164 3028036 ChemDiv3_007552 COc1ccccc1CNC(=O)CCS(=O)(=O)c2cccc3nonc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H07 compound treatment 0.1057 0.00155 0.11 0.0925 -0.00386 -0.24 -0.0927 -0.3508 3119812 ChemDiv3_007553 CN(C(C(=O)Nc1ccc2OCOc2c1)c3ccccc3)C(=O)/C=C\c4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H08 compound treatment 0.0934 -0.0108 -0.76 0.0934 -0.00296 -0.18 -0.6679 -0.854 3119813 ChemDiv3_007554 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N3CCc4ccccc34 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H09 compound treatment 0.1255 0.0213 1.51 0.1047 0.00834 0.52 1.4339 0.8986 3028037 ChemDiv3_007555 CC(C)c1ccc(NC(=O)C(N2CC(=O)Nc3ccccc23)c4ccccc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H10 compound treatment 0.1052 0.00105 0.07 0.0998 0.00344 0.21 0.2036 0.8997 1434209 ChemDiv3_007556 COc1cc2CCN(C(COc3ccc(F)cc3)c2cc1OC)C(=S)Nc4cccc(C)c4C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H11 compound treatment 0.1067 0.00255 0.18 0.0962 -1.65E-4 -0.01 0.1201 0.6658 3119814 ChemDiv3_007557 CCC(C)(N(C(=O)c1ccccn1)c2ccccc2)C(=O)NC3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H12 compound treatment 0.1131 0.00895 0.63 0.0986 0.00224 0.14 0.5456 0.8425 3028038 ChemDiv3_007558 COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c4ccccc4O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H13 compound treatment 0.1156 0.0114 0.81 0.101 0.00464 0.29 0.7762 0.9035 3119815 ChemDiv3_007559 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)c4ccncc4)ccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H14 compound treatment 0.1047 5.48E-4 0.04 0.0931 -0.00326 -0.2 -0.1163 -0.5621 3028039 ChemDiv3_007560 COC(=O)c1cn(NC(=O)Cc2ccccc2OC)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H15 compound treatment 0.0984 -0.00575 -0.41 0.0903 -0.00606 -0.38 -0.5544 -0.9993 3119816 ChemDiv3_007561 COCCN1C(C(C(=O)N2CCN(CC2)c3ccccn3)c4ccccc4C1=O)c5ccc(F)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H16 compound treatment 1.281 1.18 83.18 0.8365 0.74 46.07 91.3959 0.9612 3119817 ChemDiv3_007562 C/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)/NCc3ccc4OCOc4c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H17 compound treatment 0.1055 0.00135 0.1 0.0945 -0.00186 -0.12 -0.0147 -0.0977 3028040 ChemDiv3_007563 COc1ccc(cc1)C2C(C(=O)NCC3CCCO3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H18 compound treatment 0.1022 -0.00195 -0.14 0.0963 -6.45E-5 0.0 -0.1004 -0.7274 3119953 ChemDiv3_007564 Cc1ccc(CNC(=O)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H19 compound treatment 0.1117 0.00755 0.53 0.0965 1.35E-4 0.01 0.3832 0.7182 3119954 ChemDiv3_007565 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2Cc5ccc(F)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H20 compound treatment 0.1067 0.00255 0.18 0.0895 -0.00686 -0.43 -0.1748 -0.3769 3028095 ChemDiv3_007566 COc1cc(OC)cc(c1)C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H21 compound treatment 0.1515 0.0473 3.35 0.1374 0.041 2.55 4.1726 0.9911 3028096 ChemDiv3_007567 FC(F)(F)C1(NC(=O)N2CCCCC2)Oc3ccc(Cl)cc3O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H22 compound treatment 0.0957 -0.00845 -0.6 0.0961 -2.65E-4 -0.02 -0.4341 -0.7263 3028097 ChemDiv3_007568 FC(F)(F)c1cc(nc(n1)N2CCCC2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H23 mock treatment 0.0994 -0.00475 -0.34 0.0855 -0.0109 -0.68 -0.7157 -0.9478 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 H24 mock treatment 0.0942 -0.00995 -0.7 0.0836 -0.0128 -0.79 -1.0592 -0.9982 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I01 compound treatment 0.1304 0.0262 1.86 0.1092 0.0128 0.8 1.8769 0.9291 3028098 ChemDiv3_007569 COc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I02 compound treatment 0.0969 -0.00725 -0.51 0.0941 -0.00226 -0.14 -0.4621 -0.8693 3028099 ChemDiv3_007570 CCOC(=O)c1n[nH]c-2c1COc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I03 compound treatment 0.1184 0.0142 1.01 0.1168 0.0204 1.27 1.6116 0.9933 3028100 ChemDiv3_007571 COc1ccc(cc1)C2C(C(=O)Nc3cccc(C)n3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I04 compound treatment 0.098 -0.00615 -0.43 0.0955 -8.65E-4 -0.05 -0.3455 -0.7886 3119955 ChemDiv3_007572 CC1CCN(CCCNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I05 compound treatment 0.1021 -0.00205 -0.15 0.1037 0.00734 0.46 0.2203 0.4599 3028101 ChemDiv3_007573 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)N4CC(C)CC(C)C4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I06 compound treatment 0.1043 1.48E-4 0.01 0.0985 0.00214 0.13 0.1014 0.7605 3119956 ChemDiv3_007574 CCc1ccc(NC(=O)CCCN2C(C)CC(C)(C)NC2=S)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I07 compound treatment 0.1005 -0.00365 -0.26 0.097 6.35E-4 0.04 -0.1545 -0.5918 3119957 ChemDiv3_007575 CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c3ccc(CC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I08 compound treatment 0.1504 0.0462 3.27 0.1411 0.0447 2.78 4.2805 0.9968 3028102 ChemDiv3_007576 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(Sc3ccc(Cl)cc3)nc4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I09 compound treatment 0.1051 9.48E-4 0.07 0.0923 -0.00406 -0.25 -0.1315 -0.5024 3119958 ChemDiv3_007577 O=C(NC1CCCCC1)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I10 compound treatment 0.1189 0.0147 1.04 0.1183 0.0219 1.37 1.7026 0.9911 3119959 ChemDiv3_007578 CCCCN1C(C(=O)NC2CCCCC2)C3(OC4C=C3)C(C4C(=O)Nc5ccc(cc5)C(C)C)C1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I11 compound treatment 0.0944 -0.00975 -0.69 0.087 -0.00936 -0.58 -0.8996 -0.9965 3028103 ChemDiv3_007579 COc1ccc(cc1)N(C)C(=O)c2cc3c(=O)oc4ccccc4c3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I12 compound treatment 0.1356 0.0314 2.22 0.1226 0.0262 1.63 2.7265 0.9885 3119960 ChemDiv3_007580 Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I13 compound treatment 0.0887 -0.0155 -1.09 0.0906 -0.00576 -0.36 -1.026 -0.8925 3028104 ChemDiv3_007581 CC1CC(C)CN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c4ccccc24)C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I14 compound treatment 0.1045 3.48E-4 0.02 0.0925 -0.00386 -0.24 -0.1527 -0.6314 1310972 ChemDiv3_007582 Fc1ccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c4ccc(F)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I15 compound treatment 0.0892 -0.015 -1.06 0.0838 -0.0126 -0.78 -1.3003 -0.989 3119961 ChemDiv3_007583 Cc1ccc(CNC(=O)CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I16 compound treatment 0.117 0.0128 0.91 0.105 0.00864 0.54 1.0223 0.9687 1525579 ChemDiv3_007584 CCCCC(=O)Nc1c2CS(=O)Cc2nn1C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I17 compound treatment 0.1135 0.00935 0.66 0.1011 0.00474 0.29 0.6757 0.9338 3119962 ChemDiv3_007585 CCOC(=O)CSc1cc(=O)n(CC)c2ccccc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I18 compound treatment 0.1214 0.0172 1.22 0.1064 0.01 0.62 1.3038 0.9517 1682890 ChemDiv3_007586 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)c3cccs3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I19 compound treatment 0.0943 -0.00985 -0.7 0.0946 -0.00176 -0.11 -0.5701 -0.8086 3119963 ChemDiv3_007587 COC(=O)c1cc2COc3ccccc3-c2s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I20 compound treatment 0.1066 0.00245 0.17 0.1041 0.00774 0.48 0.4628 0.9046 3119964 ChemDiv3_007588 Fc1cccc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I21 compound treatment 0.1137 0.00955 0.67 0.1003 0.00394 0.24 0.6505 0.9059 3028105 ChemDiv3_007589 O=c1n2CCCCCc2nc3ccc(NC(=S)NCc4ccccn4)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I22 compound treatment 0.1206 0.0164 1.16 0.1024 0.00604 0.38 1.0878 0.8903 3119965 ChemDiv3_007590 CC1CC(C)(C)NC(=S)N1CC(=O)NCc2ccc3OCOc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I23 mock treatment 0.1089 0.00475 0.34 0.0972 8.35E-4 0.05 0.2741 0.807 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 I24 mock treatment 0.121 0.0168 1.19 0.1034 0.00704 0.44 1.1518 0.9077 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J01 compound treatment 0.1203 0.0161 1.14 0.1091 0.0127 0.79 1.3676 0.9841 3028106 ChemDiv3_007591 O=S(=O)(N1CCCCCC1)c2cccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J02 compound treatment 0.239 0.135 9.53 0.2157 0.119 7.43 11.9922 0.9924 3119966 ChemDiv3_007592 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(Cc4ccco4)\c1=N/C(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J03 compound treatment 1.4236 1.32 93.26 1.1981 1.1 68.58 114.4383 0.9886 3119967 ChemDiv3_007593 CCc1ccc(NC(=S)N(Cc2cccs2)C3CCCC3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J04 compound treatment 0.114 0.00985 0.7 0.095 -0.00136 -0.08 0.4322 0.6163 3028107 ChemDiv3_007594 Cc1nnc(NN2CCOCC2)[nH]c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J05 compound treatment 0.1718 0.0676 4.78 0.1566 0.0602 3.75 6.0323 0.9928 3119968 ChemDiv3_007595 CCOC(=O)N1CCN(CC1)c2cc(NCCC(=O)O)c3C(=O)c4ccccc4-c5onc2c53 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J06 compound treatment 0.1181 0.0139 0.99 0.1051 0.00874 0.54 1.0816 0.9607 3028108 ChemDiv3_007596 O=C(CCS(=O)(=O)c1cccc2nonc12)N3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J07 compound treatment 0.112 0.00785 0.55 0.101 0.00464 0.29 0.5963 0.9536 3119969 ChemDiv3_007597 COc1ccc(NC(=O)C(N(C)C(=O)Cc2c[nH]c3ccccc23)c4ccc(OC)cc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J08 compound treatment 0.1217 0.0175 1.24 0.1022 0.00584 0.36 1.1339 0.8773 3028109 ChemDiv3_007598 CC1CCN(CC1)C(=O)CCNS(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J09 compound treatment 0.128 0.0238 1.69 0.1212 0.0248 1.55 2.2851 0.9991 3119970 ChemDiv3_007599 CN(C(C(=O)NC1CCCC1)c2ccc(Cl)cc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J10 compound treatment 0.1157 0.0115 0.82 0.0939 -0.00246 -0.15 0.4687 0.5643 1345440 ChemDiv3_007600 CC(C)(C)NS(=O)(=O)c1cccc2nsnc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J11 compound treatment 0.1711 0.0669 4.73 0.1233 0.0269 1.68 4.5317 0.9027 3119971 ChemDiv3_007601 O=C(NC1CCCC1)C2(CCCCC2)N(Cc3cccs3)C(=O)c4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J12 compound treatment 0.1329 0.0287 2.03 0.1166 0.0202 1.26 2.3275 0.9735 3028110 ChemDiv3_007602 Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)Nc3nc4ccccc4s3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J13 compound treatment 0.1164 0.0122 0.87 0.1118 0.0154 0.96 1.2916 0.9987 3119972 ChemDiv3_007603 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)CC4CCCCC4)ccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J14 compound treatment 0.1033 -8.52E-4 -0.06 0.1022 0.00584 0.36 0.2143 0.582 3028111 ChemDiv3_007604 COC(=O)c1cn(NC(=O)CCC2CCCC2)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J15 compound treatment 0.0901 -0.0141 -0.99 0.0903 -0.00606 -0.38 -0.9692 -0.9122 3119973 ChemDiv3_007605 COCCN1C(C(C(=O)NCC2COc3ccccc3O2)c4ccccc4C1=O)c5ccc(F)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J16 compound treatment 0.5784 0.474 33.52 0.4301 0.334 20.77 38.3922 0.9735 3028112 ChemDiv3_007606 CCN/C(=C/c1nsc(Nc2ccc(Cl)c(Cl)c2)n1)/C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J17 compound treatment 0.1036 -5.52E-4 -0.04 0.0902 -0.00616 -0.38 -0.2989 -0.775 3119974 ChemDiv3_007607 COc1ccc(cc1)C2C(C(=O)NCCc3ccc(OC)c(OC)c3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J18 compound treatment 0.1073 0.00315 0.22 0.0994 0.00304 0.19 0.291 0.9967 3119975 ChemDiv3_007608 O=C(NC1CCCCC1)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J19 compound treatment 0.1461 0.0419 2.97 0.1223 0.0259 1.61 3.2381 0.9591 3028113 ChemDiv3_007609 CC(C)c1ccc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J20 compound treatment 0.0795 -0.0247 -1.74 0.0751 -0.0213 -1.32 -2.168 -0.9908 3119976 ChemDiv3_007610 CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)c(OC)c3)ccc2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J21 compound treatment 0.1943 0.0901 6.37 0.1717 0.0753 4.69 7.8215 0.9886 3028114 ChemDiv3_007611 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C)\c1=N/C(=O)\C=C\c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J22 compound treatment 0.1124 0.00825 0.58 0.1041 0.00774 0.48 0.7527 0.9955 3119977 ChemDiv3_007612 FC(F)(F)c1cc(nc(n1)N2CCN(CC2)c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J23 mock treatment 0.1233 0.0191 1.35 0.0915 -0.00486 -0.3 0.743 0.5357 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 J24 mock treatment 0.1062 0.00205 0.14 0.096 -3.65E-4 -0.02 0.0863 0.5891 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K01 compound treatment 0.1035 -6.52E-4 -0.05 0.091 -0.00536 -0.33 -0.2687 -0.7971 3120116 ChemDiv3_007613 O=C(NCCC1=CCCCC1)c2n[nH]c(=O)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K02 compound treatment 0.1016 -0.00255 -0.18 0.099 0.00264 0.16 -0.0115 -0.0473 3028115 ChemDiv3_007614 CCOC(=O)c1sc2nc3CCCCn3c(=O)c2c1C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K03 compound treatment 0.093 -0.0112 -0.79 0.0909 -0.00546 -0.34 -0.7979 -0.9294 3120117 ChemDiv3_007615 COc1ccc(cc1)C2C(C(=O)N3CC(C)CC(C)C3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K04 compound treatment 0.104 -1.52E-4 -0.01 0.0906 -0.00576 -0.36 -0.2613 -0.7279 3028116 ChemDiv3_007616 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2ccc(Cl)cc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K05 compound treatment 0.1072 0.00305 0.22 0.1006 0.00424 0.26 0.3388 0.995 3120118 ChemDiv3_007617 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)NCCCN4CCCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K06 compound treatment 0.1034 -7.52E-4 -0.05 0.0942 -0.00216 -0.13 -0.1328 -0.9172 3028117 ChemDiv3_007618 CC1CC(C)(C)NC(=S)N1CCCC(=O)N2CCN(CC2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K07 compound treatment 0.0885 -0.0157 -1.11 0.0923 -0.00406 -0.25 -0.9612 -0.8469 3120119 ChemDiv3_007619 CCn1cc(C(=O)NCCC(C)C)c2cc(OC)c(OC)cc2c1=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K08 compound treatment 0.0973 -0.00685 -0.48 0.092 -0.00436 -0.27 -0.5345 -0.9626 3120120 ChemDiv3_007620 Clc1ccc(Sc2cc(C(=O)N3CCC4(CC3)OCCO4)c5ccccc5n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K09 compound treatment 0.1085 0.00435 0.31 0.0909 -0.00546 -0.34 -0.0232 -0.0505 3028118 ChemDiv3_007621 COc1ccc(cc1O)c2c(C(=O)O)c3cc(OC)c(OC)cc3c(=O)n2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K10 compound treatment 0.103 -0.00115 -0.08 0.1062 0.00984 0.61 0.3753 0.6077 3120121 ChemDiv3_007622 CCOc1ccc(NC(=O)C2C3OC4(C=C3)C(N(C(C)C)C(=O)C24)C(=O)NC5CCCCC5C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K11 compound treatment 0.0966 -0.00755 -0.53 0.0864 -0.00996 -0.62 -0.816 -0.9972 3028119 ChemDiv3_007623 CN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4cccc(C)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K12 compound treatment 0.1173 0.0131 0.93 0.1058 0.00944 0.59 1.0725 0.9755 3120122 ChemDiv3_007624 CC1CC(C)CN(CCCNC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)C1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K13 compound treatment 0.1222 0.018 1.28 0.1103 0.0139 0.87 1.5154 0.9823 3028120 ChemDiv3_007625 CCN1CCN(CC1)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K14 compound treatment 0.1038 -3.52E-4 -0.02 0.0969 5.35E-4 0.03 0.006 0.1442 1389024 ChemDiv3_007626 CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K15 compound treatment 0.1038 -3.52E-4 -0.02 0.1002 0.00384 0.24 0.1512 0.6301 3028121 ChemDiv3_007627 COc1ccc2cc(C#N)c(Cl)nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K16 compound treatment 0.1082 0.00405 0.29 0.1124 0.016 1.0 0.9081 0.8746 1517473 ChemDiv3_007628 CC(C)(C)C(=O)Nc1c2CS(=O)Cc2nn1c3cccc(Cl)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K17 compound treatment 0.1088 0.00465 0.33 0.0964 3.55E-5 0.0 0.2339 0.7118 3028122 ChemDiv3_007629 Clc1cccc(NC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K18 compound treatment 0.118 0.0138 0.98 0.1008 0.00444 0.28 0.8874 0.8725 1180917 ChemDiv3_007630 CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)c3ccc(Cl)s3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K19 compound treatment 0.1056 0.00145 0.1 0.0962 -1.65E-4 -0.01 0.0652 0.6332 3028123 ChemDiv3_007631 Cc1ccc2cc3c(NCc4ccc(F)cc4Cl)n[nH]c3nc2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K20 compound treatment 0.1056 0.00145 0.1 0.0911 -0.00526 -0.33 -0.1593 -0.4641 3120123 ChemDiv3_007632 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NC4CCCc5ccccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K21 compound treatment 0.1116 0.00745 0.53 0.0913 -0.00506 -0.32 0.1494 0.2434 3120124 ChemDiv3_007633 O=c1n2CCCCCc2nc3ccc(NC(=S)N4CCCC4)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K22 compound treatment 0.1034 -7.52E-4 -0.05 0.1003 0.00394 0.24 0.1356 0.5412 3028124 ChemDiv3_007634 Fc1ccc(cc1)S(=O)(=O)N2CCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K23 mock treatment 0.1009 -0.00325 -0.23 0.0925 -0.00386 -0.24 -0.3326 -0.9997 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 K24 mock treatment 0.1072 0.00305 0.22 0.0967 3.35E-4 0.02 0.1671 0.772 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L01 compound treatment 0.0984 -0.00575 -0.41 0.0878 -0.00856 -0.53 -0.6644 -0.9911 3028125 ChemDiv3_007635 Brc1ccc(s1)S(=O)(=O)N2CCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L02 compound treatment 0.4457 0.342 24.14 0.4302 0.334 20.78 31.7641 0.9972 1281251 ChemDiv3_007636 CCCC(=O)Oc1c(Sc2ccccc2)c(C)nn1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L03 compound treatment 0.0987 -0.00545 -0.39 0.0871 -0.00926 -0.58 -0.6802 -0.9808 3120125 ChemDiv3_007637 Cc1cccc(NC(=S)N(CCN2CCCCCC2)Cc3cccs3)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L04 compound treatment 0.1034 -7.52E-4 -0.05 0.0894 -0.00696 -0.43 -0.3441 -0.7879 1420486 ChemDiv3_007638 O=c1cnnc(Nc2ccccc2)[nH]1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L05 compound treatment 0.1876 0.0834 5.9 0.15 0.0536 3.34 6.5315 0.9637 3120126 ChemDiv3_007639 C=CCN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L06 compound treatment 0.112 0.00785 0.55 0.0968 4.35E-4 0.03 0.4114 0.7408 3028126 ChemDiv3_007640 Clc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L07 compound treatment 0.1126 0.00845 0.6 0.0931 -0.00326 -0.2 0.2786 0.4416 3028179 ChemDiv3_007641 COc1ccc(NC(=O)C(N(C)C(=O)c2ccc(=O)[nH]c2)c3ccc(C)cc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L08 compound treatment 0.1141 0.00995 0.7 0.1044 0.00804 0.5 0.8509 0.9861 3028180 ChemDiv3_007642 Cc1ccc(CNC(=O)C2(O)N(C(=O)Nc3ccccc32)c4ccc(C)c(C)c4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L09 compound treatment 0.1098 0.00565 0.4 0.0981 0.00174 0.11 0.3587 0.8672 3028181 ChemDiv3_007643 CCN(C(C(=O)NC1CCCC1)c2ccccc2)c3cccc(C)c3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L10 compound treatment 0.0866 -0.0176 -1.24 0.0742 -0.0222 -1.38 -1.8528 -0.9986 3028182 ChemDiv3_007644 Cc1c(Cl)cccc1NS(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L11 compound treatment 0.1248 0.0206 1.46 0.0939 -0.00246 -0.15 0.9236 0.6293 3028183 ChemDiv3_007645 CC(=O)NC1(CCCCC1)C(=O)NC2CCCC2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L12 compound treatment 0.097 -0.00715 -0.51 0.086 -0.0104 -0.65 -0.8136 -0.9927 3028184 ChemDiv3_007646 CN(C1CCCCC1)C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L13 compound treatment 0.0892 -0.015 -1.06 0.0828 -0.0136 -0.84 -1.3443 -0.9938 3120127 ChemDiv3_007647 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L14 compound treatment 0.1015 -0.00265 -0.19 0.0907 -0.00566 -0.35 -0.3818 -0.9563 3028185 ChemDiv3_007648 COC(=O)c1cn(NC(=O)C2CCCCC2)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L15 compound treatment 0.1 -0.00415 -0.29 0.1044 0.00804 0.5 0.1462 0.2521 3120128 ChemDiv3_007649 COCCN1C(C(C(=O)Nc2ccc(cc2)C(C)C)c3ccccc3C1=O)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L16 compound treatment 1.0597 0.956 67.54 0.5171 0.421 26.19 66.2773 0.9149 3028186 ChemDiv3_007650 COc1ccc(CN/C(=C/c2nsc(Nc3ccc(F)cc3)n2)/C)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L17 compound treatment 0.1052 0.00105 0.07 0.0929 -0.00346 -0.22 -0.1001 -0.4389 3120129 ChemDiv3_007651 COc1ccc(cc1)C2C(C(=O)NCc3ccccn3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L18 compound treatment 0.1001 -0.00405 -0.29 0.0946 -0.00176 -0.11 -0.2802 -0.9134 3120130 ChemDiv3_007652 O=C(NCCCN1CCOCC1)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L19 compound treatment 0.1423 0.0381 2.7 0.12 0.0236 1.47 2.947 0.9594 3028187 ChemDiv3_007653 FC(F)(F)C1(NC(=O)NCc2ccccc2)Oc3ccccc3O1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L20 compound treatment 1.1233 1.02 72.04 0.2221 0.126 7.83 56.4723 0.7793 3120131 ChemDiv3_007654 CCN(CC)c1cc(C)c2cc(NC(=O)/C(=C\c3ccccc3)/C)ccc2n1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L21 compound treatment 0.1594 0.0552 3.91 0.147 0.0506 3.15 4.99 0.9943 3028188 ChemDiv3_007655 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C)\c1=N/C(=O)c4cccc(C)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L22 compound treatment 0.1015 -0.00265 -0.19 0.0916 -0.00476 -0.3 -0.3422 -0.9755 3120132 ChemDiv3_007656 CN(Cc1ccccc1)c2nc(cc(n2)C(F)(F)F)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L23 mock treatment 0.1199 0.0157 1.11 0.0952 -0.00116 -0.07 0.7359 0.6597 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 L24 mock treatment 0.1041 -5.16E-5 0.0 0.0857 -0.0107 -0.66 -0.472 -0.711 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M01 compound treatment 0.1065 0.00235 0.17 0.0974 0.00104 0.06 0.163 0.9151 3120133 ChemDiv3_007657 CCN1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M02 compound treatment 0.275 0.171 12.08 0.2809 0.185 11.49 16.6612 0.9997 3028189 ChemDiv3_007658 Cc1cc(NC2CCCCC2)nc3ccc(N)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M03 compound treatment 0.0867 -0.0175 -1.23 0.083 -0.0134 -0.83 -1.4605 -0.9816 3120134 ChemDiv3_007659 COc1ccc(cc1)C2C(C(=O)NCc3cccnc3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M04 compound treatment 0.1011 -0.00305 -0.22 0.0973 9.35E-4 0.06 -0.1113 -0.4984 3028190 ChemDiv3_007660 COc1ccc(CCNC(=O)CCN2C(C)CC(C)(C)NC2=S)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M05 compound treatment 0.1169 0.0127 0.9 0.1093 0.0129 0.81 1.2065 0.9984 3120135 ChemDiv3_007661 COc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M06 compound treatment 0.1235 0.0193 1.37 0.1053 0.00894 0.56 1.3603 0.9214 3120136 ChemDiv3_007662 CC1CC(C)(C)NC(=S)N1CCCC(=O)NCc2ccccc2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M07 compound treatment 0.101 -0.00315 -0.22 0.0985 0.00214 0.13 -0.0635 -0.2449 3028191 ChemDiv3_007663 COc1ccc(CNC(=O)Cn2ccc3ccccc3c2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M08 compound treatment 0.1024 -0.00175 -0.12 0.095 -0.00136 -0.08 -0.1476 -0.9831 3120137 ChemDiv3_007664 Fc1ccc(Sc2cc(C(=O)NCc3ccccn3)c4ccccc4n2)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M09 compound treatment 0.1328 0.0286 2.02 0.0967 3.35E-4 0.02 1.4466 0.7144 3028192 ChemDiv3_007665 Cc1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)c4ccccc24)cc1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M10 compound treatment 0.1262 0.022 1.56 0.1134 0.017 1.06 1.8518 0.9824 1477396 ChemDiv3_007666 CCSc1ncnc2n(cc(c3ccccc3)c12)c4cccc(F)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M11 compound treatment 0.107 0.00285 0.2 0.0913 -0.00506 -0.32 -0.0805 -0.2153 3117848 ChemDiv3_007667 CC(C)CCNC(=O)c1cc2c(=O)oc3ccccc3c2s1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M12 compound treatment 0.1015 -0.00265 -0.19 0.0938 -0.00256 -0.16 -0.2454 -0.9968 3028193 ChemDiv3_007668 CC(C)c1ccc(cc1)N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M13 compound treatment 0.3572 0.253 17.89 0.1876 0.0912 5.68 16.6632 0.8879 3117849 ChemDiv3_007669 COc1ccccc1NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c4ccccc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M14 compound treatment 0.1047 5.48E-4 0.04 0.0865 -0.00986 -0.61 -0.4068 -0.6612 1453585 ChemDiv3_007670 Cc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccc(C)c(C)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M15 compound treatment 0.1182 0.014 0.99 0.1076 0.0112 0.7 1.1967 0.9853 1354186 ChemDiv3_007671 COc1ccc2nc3sc(cc3cc2c1)C(=O)O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M16 compound treatment 0.0987 -0.00545 -0.39 0.0886 -0.00776 -0.48 -0.6142 -0.9937 1356549 ChemDiv3_007672 Clc1cccc(c1)n2nc3CS(=O)Cc3c2NC(=O)c4cccc(Br)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M17 compound treatment 0.0968 -0.00735 -0.52 0.0872 -0.00916 -0.57 -0.7708 -0.9989 3117850 ChemDiv3_007673 CCn1c(=O)cc(SCC(=O)NCCc2ccc(C)cc2)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M18 compound treatment 0.1171 0.0129 0.92 0.0967 3.35E-4 0.02 0.6619 0.7231 3117851 ChemDiv3_007674 CCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N(C)c3ccccc3)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M19 compound treatment 0.1054 0.00125 0.09 0.088 -0.00836 -0.52 -0.3058 -0.579 3028194 ChemDiv3_007675 COC(=O)CSc1cc(Cl)nc2ccc(C)cc12 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M20 compound treatment 0.1129 0.00875 0.62 0.0975 0.00114 0.07 0.4872 0.7828 3117852 ChemDiv3_007676 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NCCN4CCCc5ccccc45 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M21 compound treatment 0.0989 -0.00525 -0.37 0.0883 -0.00806 -0.5 -0.6174 -0.989 3028195 ChemDiv3_007677 O=c1n2CCCCCc2nc3ccc(NC(=S)NCC4CCCO4)cc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M22 compound treatment 0.0891 -0.0151 -1.06 0.0868 -0.00956 -0.6 -1.1733 -0.9624 1876488 ChemDiv3_007678 CC(C)Cc1ccc(cc1)S(=O)(=O)N2CC(C)CC(C)C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M23 mock treatment 0.1022 -0.00195 -0.14 0.095 -0.00136 -0.08 -0.1576 -0.9729 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 M24 mock treatment 0.1022 -0.00195 -0.14 0.0936 -0.00276 -0.17 -0.2192 -0.994 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N01 compound treatment 0.126 0.0218 1.54 0.118 0.0216 1.35 2.0443 0.9977 3028196 ChemDiv3_007679 O=S(=O)(N1CCc2ccccc12)c3ccc(cc3)C4CCCCC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N02 compound treatment 0.1833 0.0791 5.59 0.1462 0.0498 3.1 6.1493 0.9613 1535908 ChemDiv3_007680 Cc1nn(c(OC(=O)c2cccs2)c1Sc3ccccc3)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N03 compound treatment 1.6822 1.58 111.54 1.1411 1.04 65.03 124.8547 0.967 3117853 ChemDiv3_007681 CCc1ccccc1NC(=S)N(CCN(C)C)Cc2cccs2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N04 compound treatment 0.1061 0.00195 0.14 0.0911 -0.00526 -0.33 -0.1343 -0.3779 1505679 ChemDiv3_007682 Cc1ccc2n(CCC#N)c3CC[N+](C)(C)Cc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N05 compound treatment 0.1835 0.0793 5.61 0.1457 0.0493 3.07 6.1373 0.9598 3117854 ChemDiv3_007683 CCN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)c4cccc(C)c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N06 compound treatment 0.1213 0.0171 1.21 0.1061 0.00974 0.61 1.2856 0.9487 3028197 ChemDiv3_007684 CN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c3cc(C)ccc3C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N07 compound treatment 0.1064 0.00225 0.16 0.0928 -0.00356 -0.22 -0.0445 -0.1631 3117855 ChemDiv3_007685 COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c3ccc(C)cc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N08 compound treatment 0.1047 5.48E-4 0.04 0.0961 -2.65E-4 -0.02 0.0158 0.3744 3117856 ChemDiv3_007686 OC1(N(C(=O)Nc2ccccc21)c3c(F)cccc3F)C(=O)NCc4ccc5OCOc5c4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N09 compound treatment 0.117 0.0128 0.91 0.1439 0.0475 2.96 2.7344 0.8835 3028198 ChemDiv3_007687 CN(C(C(=O)NC1CCCCC1)c2ccc(C)cc2)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N10 compound treatment 0.146 0.0418 2.96 0.1303 0.0339 2.11 3.5852 0.9864 3117857 ChemDiv3_007688 CCCCN(Cc1ccccc1)S(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N11 compound treatment 0.0989 -0.00525 -0.37 0.095 -0.00136 -0.08 -0.3225 -0.847 3028199 ChemDiv3_007689 CC(=O)N(Cc1ccco1)C2(CCCCC2)C(=O)NC3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N12 compound treatment 0.1106 0.00645 0.46 0.0925 -0.00386 -0.24 0.1522 0.2953 3117858 ChemDiv3_007690 COc1ccc(cc1)N2CCN(CC2)C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N13 compound treatment 0.0935 -0.0107 -0.75 0.0877 -0.00866 -0.54 -0.9137 -0.9866 3117859 ChemDiv3_007691 COc1ccc(C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCN(CC4)c5ncccn5)c(OC)c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N14 compound treatment 0.1014 -0.00275 -0.19 0.093 -0.00336 -0.21 -0.2856 -0.9993 3028200 ChemDiv3_007692 COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N15 compound treatment 0.1038 -3.52E-4 -0.02 0.0907 -0.00566 -0.35 -0.2669 -0.7551 3117860 ChemDiv3_007693 COCCN1C(C(C(=O)NCCCN2CCC(C)CC2)c3ccccc3C1=O)c4ccc(F)cc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N16 compound treatment 0.6633 0.559 39.52 0.3512 0.255 15.86 39.163 0.9196 3028201 ChemDiv3_007694 C/C(=C\c1nsc(Nc2ccccc2)n1)/NCc3ccc(C)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N17 compound treatment 0.093 -0.0112 -0.79 0.0886 -0.00776 -0.48 -0.8991 -0.9724 3117861 ChemDiv3_007695 CCCCN(C)C(=O)C1C(N(C)C(=O)c2ccccc12)c3ccc(OC)cc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N18 compound treatment 0.1031 -0.00105 -0.07 0.0921 -0.00426 -0.27 -0.2403 -0.8716 3117862 ChemDiv3_007696 Clc1ccccc1CN2CC3(OC4C=C3)C(C4C(=O)NC5CC5)C2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N19 compound treatment 0.1487 0.0445 3.15 0.1177 0.0213 1.33 3.1656 0.9263 3028202 ChemDiv3_007697 COc1ccc(CCNC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N20 compound treatment 0.0989 -0.00525 -0.37 0.0921 -0.00426 -0.27 -0.4502 -0.9865 3117863 ChemDiv3_007698 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCCc4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N21 compound treatment 0.2446 0.14 9.93 0.2326 0.136 8.48 13.0159 0.9969 3028203 ChemDiv3_007699 CCCn1/c(=N\C(=O)C(CC)c2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N22 compound treatment 0.1343 0.0301 2.13 0.106 0.00964 0.6 1.9309 0.8722 3117864 ChemDiv3_007700 FC(F)(F)c1cc(nc(NCCc2ccccc2)n1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N23 mock treatment 0.1084 0.00425 0.3 0.0925 -0.00386 -0.24 0.0423 0.1098 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 N24 mock treatment 0.0986 -0.00555 -0.39 0.0966 2.35E-4 0.01 -0.2671 -0.6802 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O01 compound treatment 0.1179 0.0137 0.97 0.1026 0.00624 0.39 0.9616 0.9189 3117865 ChemDiv3_007701 NC(=O)C1CCN(CC1)C(=O)c2n[nH]c(=O)c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O02 compound treatment 0.1182 0.014 0.99 0.0986 0.00224 0.14 0.8005 0.7984 3028204 ChemDiv3_007702 OC(=O)C1C(N(C2CCCC2)C(=O)c3ccccc13)c4cccs4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O03 compound treatment 0.1006 -0.00355 -0.25 0.0893 -0.00706 -0.44 -0.4884 -0.9647 3117866 ChemDiv3_007703 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O04 compound treatment 0.11 0.00585 0.41 0.0854 -0.011 -0.68 -0.1903 -0.2385 3028205 ChemDiv3_007704 CC1CC(C)(C)NC(=S)N1CCC(=O)N2CCc3ccccc3C2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O05 compound treatment 0.1511 0.0469 3.32 0.09 -0.00636 -0.4 2.0664 0.6183 3117867 ChemDiv3_007705 O=C(Cn1ccc2ccccc2c1=O)NC3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O06 compound treatment 0.13 0.0258 1.83 0.0999 0.00354 0.22 1.4475 0.7866 3117868 ChemDiv3_007706 CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc2nc3ccccc3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O07 compound treatment 0.0985 -0.00565 -0.4 0.0928 -0.00356 -0.22 -0.4394 -0.9615 3028206 ChemDiv3_007707 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)NCCC(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O08 compound treatment 0.1931 0.0889 6.29 0.1546 0.0582 3.62 7.0089 0.9658 3117869 ChemDiv3_007708 COc1ccc(CCNC(=O)c2cc(Sc3ccc(F)cc3)nc4ccccc24)cc1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O09 compound treatment 0.1277 0.0235 1.66 0.1004 0.00404 0.25 1.3546 0.8047 3117870 ChemDiv3_007709 Cc1ccc(Nc2ncc(C(=O)N3CCCCCC3)c4ccccc24)cc1Cl 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O10 compound treatment 0.1223 0.0181 1.28 0.1142 0.0178 1.11 1.6921 0.9974 1167034 ChemDiv3_007710 COc1ccccc1n2cc(c3ccccc3)c4c(SCC(C)C)ncnc24 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O11 compound treatment 0.0997 -0.00445 -0.31 0.0933 -0.00306 -0.19 -0.3574 -0.9712 3118007 ChemDiv3_007711 CCN(C(=O)c1coc(=O)c2ccccc12)c3cc(OC)ccc3OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O12 compound treatment 0.1025 -0.00165 -0.12 0.0921 -0.00426 -0.27 -0.2702 -0.9319 3028207 ChemDiv3_007712 COc1ccc(cc1)n2nc(C(=O)NCC(=O)Nc3cccc(OC)c3)c4ccccc4c2=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O13 compound treatment 0.0927 -0.0115 -0.81 0.0794 -0.017 -1.06 -1.319 -0.9914 3118008 ChemDiv3_007713 CCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O14 compound treatment 0.0993 -0.00485 -0.34 0.0829 -0.0135 -0.84 -0.8351 -0.9222 1720471 ChemDiv3_007714 CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O15 compound treatment 0.0984 -0.00575 -0.41 0.092 -0.00436 -0.27 -0.4796 -0.9808 3028208 ChemDiv3_007715 O=C(NC1CCCCC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O16 compound treatment 0.1144 0.0102 0.72 0.1016 0.00524 0.33 0.7427 0.935 1267933 ChemDiv3_007716 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c3CS(=O)Cc3nn2C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O17 compound treatment 0.092 -0.0122 -0.86 0.0836 -0.0128 -0.79 -1.1692 -0.9992 3028263 ChemDiv3_007717 COc1cc(NC(=O)c2ccc3c(c4CCCCc4nc3c2)n5ccnc5)cc(OC)c1OC 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O18 compound treatment 0.0958 -0.00835 -0.59 0.0873 -0.00906 -0.56 -0.8164 -0.9997 3028264 ChemDiv3_007718 CCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)o1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O19 compound treatment 0.0823 -0.0219 -1.54 0.0806 -0.0158 -0.98 -1.786 -0.976 3028265 ChemDiv3_007719 CN(C1CCCCC1)C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O20 compound treatment 0.089 -0.0152 -1.07 0.0811 -0.0153 -0.95 -1.4291 -0.9982 3028266 ChemDiv3_007720 CC1Cc2ccccc2N1C(=O)CCN3C(=O)C4C5CC(C=C5)C4C3=O 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O21 compound treatment 0.0933 -0.0109 -0.77 0.0863 -0.0101 -0.63 -0.9853 -0.9949 3118009 ChemDiv3_007721 CCCCN(C)C(=S)Nc1ccc2nc3CCCCCn3c(=O)c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O22 compound treatment 0.0996 -0.00455 -0.32 0.0961 -2.65E-4 -0.02 -0.2391 -0.7423 3028267 ChemDiv3_007722 CC(C)Cc1ccc(cc1)S(=O)(=O)N2C(C)Cc3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O23 mock treatment 0.0966 -0.00755 -0.53 0.1248 0.0284 1.77 0.8741 0.4728 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 O24 mock treatment 0.0959 -0.00825 -0.58 0.0985 0.00214 0.13 -0.3184 -0.5323 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P01 compound treatment 0.1134 0.00925 0.65 0.1001 0.00374 0.23 0.6267 0.9032 3118010 ChemDiv3_007723 CC(C)Cc1ccc(cc1)S(=O)(=O)n2cccn2 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P02 compound treatment 0.1286 0.0244 1.73 0.1155 0.0191 1.19 2.0642 0.9835 1702898 ChemDiv3_007724 Cc1nn(c(OC(=O)c2ccccc2)c1Sc3ccccc3)C(C)(C)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P03 compound treatment 0.1121 0.00795 0.56 0.1014 0.00504 0.31 0.6189 0.962 3118011 ChemDiv3_007725 CCc1ccccc1NC(=S)N(CCCN2CCOCC2)Cc3ccccn3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P04 compound treatment 0.1137 0.00955 0.67 0.0965 1.35E-4 0.01 0.4832 0.7159 3028268 ChemDiv3_007726 Cc1ccc2[nH]c3CC[N+](C)(Cc4ccccc4)Cc3c2c1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P05 compound treatment 0.1184 0.0142 1.01 0.1102 0.0138 0.86 1.3211 0.997 3118012 ChemDiv3_007727 Cc1ccc(NC(=O)C(N2CCc3ccccc23)c4ccccc4)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P06 compound treatment 0.1137 0.00955 0.67 0.0947 -0.00166 -0.1 0.404 0.5916 3118013 ChemDiv3_007728 O=C(CCS(=O)(=O)c1cccc2nsnc12)NC3CCCCC3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P07 compound treatment 0.1624 0.0582 4.12 0.1284 0.032 1.99 4.3213 0.9446 3028269 ChemDiv3_007729 CC(C)c1ccc(NC(=O)C(NC(=O)Cc2cccs2)c3ccccc3)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P08 compound treatment 0.1044 2.48E-4 0.02 0.0972 8.35E-4 0.05 0.0492 0.8961 3118014 ChemDiv3_007730 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NC4CC4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P09 compound treatment 0.133 0.0288 2.04 0.1091 0.0127 0.79 2.0024 0.9153 3118015 ChemDiv3_007731 O=C(NC1CCCCC1)C(N2CCc3ccccc23)c4ccccc4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P10 compound treatment 0.0925 -0.0117 -0.82 0.0777 -0.0187 -1.16 -1.4038 -0.9858 3028270 ChemDiv3_007732 CN(c1cccc(C)c1)S(=O)(=O)c2cccc3nsnc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P11 compound treatment 0.9634 0.859 60.74 0.5071 0.411 25.57 61.024 0.9261 3118016 ChemDiv3_007733 CO/C(=N\C1CCCCC1)/C(O)c2c[nH]c3ccccc23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P12 compound treatment 0.1038 -3.52E-4 -0.02 0.099 0.00264 0.16 0.0984 0.5932 3028271 ChemDiv3_007734 Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)NCC3COc4ccccc4O3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P13 compound treatment 0.0996 -0.00455 -0.32 0.0899 -0.00646 -0.4 -0.512 -0.9939 3118017 ChemDiv3_007735 CC1CCN(CC1)S(=O)(=O)c2c(C)sc3ncn(CC(=O)NC4CCCC(C)C4C)c(=O)c23 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P14 compound treatment 0.0966 -0.00755 -0.53 0.0788 -0.0176 -1.09 -1.1505 -0.9457 3118018 ChemDiv3_007736 COC(=O)c1cn(NC(=O)/C(=C/c2ccccc2)/C)c(=O)c3ccccc13 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P15 compound treatment 0.0968 -0.00735 -0.52 0.0931 -0.00326 -0.2 -0.5111 -0.9161 3028272 ChemDiv3_007737 COc1ccc(cc1)C2C(C(=O)NCCC3=CCCCC3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P16 compound treatment 1.0746 0.97 68.6 0.6551 0.559 34.78 73.0958 0.9504 3118019 ChemDiv3_007738 C/C(=C\c1nsc(Nc2ccccc2)n1)/NCCc3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P17 compound treatment 0.1003 -0.00385 -0.27 0.0864 -0.00996 -0.62 -0.6311 -0.9317 3118020 ChemDiv3_007739 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P18 compound treatment 0.0883 -0.0159 -1.12 0.0901 -0.00626 -0.39 -1.068 -0.9002 3028273 ChemDiv3_007740 Cc1ccc(CN2CC3(OC4C=C3)C(C4C(=O)NCCc5ccc(Cl)cc5)C2=O)cc1 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P19 compound treatment 0.1323 0.0281 1.99 0.1074 0.011 0.69 1.8926 0.8991 3118021 ChemDiv3_007741 CCN(C1CCCCC1)C(=O)NC2(Oc3ccccc3O2)C(F)(F)F 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P20 compound treatment 0.1548 0.0506 3.58 0.1317 0.0353 2.2 4.0867 0.9726 3118022 ChemDiv3_007742 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCC4COc5ccccc5O4 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P21 compound treatment 0.2712 0.167 11.81 0.2686 0.172 10.72 15.9299 0.9988 3028274 ChemDiv3_007743 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C(C)C)\c1=N\C(=O)C 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P22 compound treatment 0.134 0.0298 2.11 0.1236 0.0272 1.7 2.6906 0.9941 3118023 ChemDiv3_007744 FC(F)(F)c1cc(nc(NC2CCCC2)n1)c3ccccc3 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P23 mock treatment 0.0978 -0.00635 -0.45 0.0924 -0.00396 -0.25 -0.492 -0.9603 1082.0021 FreeHeme(1082.0021) HemeCrystalization 1082.0021.2022 P24 mock treatment 0.1019 -0.00225 -0.16 0.1138 0.0174 1.09 0.6548 0.597