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 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A01 mock treatment 0.2175 -0.0906 -1.08 0.2246 -0.0499 -0.79 -1.3218 -0.9887 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A02 mock treatment 0.2629 -0.0452 -0.54 0.2054 -0.0691 -1.1 -1.1559 -0.9458 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A03 compound treatment 0.2413 -0.0668 -0.79 0.2404 -0.0341 -0.54 -0.9443 -0.9827 3001896 Bio2_000321 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]24[C@@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]4OC(=O)C)[C@H](O)C1=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A04 mock treatment 0.2898 -0.0183 -0.22 0.2141 -0.0604 -0.96 -0.8321 -0.8457 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A05 compound treatment 0.8761 0.568 6.75 0.9234 0.649 10.31 12.0605 0.979 236 Bio2_000322 SC(=S)OC1CC2CC1C3CCCC23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A06 mock treatment 0.1956 -0.112 -1.34 0.1623 -0.112 -1.78 -2.2055 -0.9899 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A07 compound treatment 0.3187 0.0106 0.13 0.309 0.0345 0.55 0.4765 0.8481 159 Bio2_000323 COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A08 mock treatment 0.2613 -0.0468 -0.56 0.3047 0.0302 0.48 -0.0542 -0.0738 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A09 compound treatment 0.1746 -0.133 -1.59 0.1907 -0.0838 -1.33 -2.063 -0.9962 2370 Bio2_000324 OCc1ccc(o1)c2nn(Cc3ccccc3)c4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A10 mock treatment 0.2929 -0.0152 -0.18 0.2861 0.0116 0.18 0.0025 0.0098 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A11 compound treatment 0.306 -0.00206 -0.02 0.2809 0.00637 0.1 0.0542 0.5206 251 Bio2_000325 Nc1ncnc2n(cnc12)C3(CO)OC(=C)C(O)C3O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A12 mock treatment 0.2678 -0.0403 -0.48 0.2897 0.0152 0.24 -0.168 -0.3136 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A13 compound treatment 0.2544 -0.0537 -0.64 0.2685 -0.00603 -0.1 -0.5187 -0.8043 3001897 Bio2_000326 OC[C@H]1*C[C@@H](O)[C@@H](O)[C@@H]1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A14 mock treatment 0.3234 0.0153 0.18 0.3043 0.0298 0.47 0.4632 0.9141 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A15 compound treatment 0.2273 -0.0808 -0.96 0.2509 -0.0236 -0.38 -0.9441 -0.9161 1907766 Bio2_000327 OC[C@H]1*C[C@H](O)[C@@H](O)[C@@H]1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A16 mock treatment 0.2987 -0.00936 -0.11 0.3113 0.0368 0.58 0.3343 0.5622 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A17 compound treatment 0.3211 0.013 0.15 0.2966 0.0221 0.35 0.3574 0.9326 3103895 Bio2_000328 C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CO 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A18 mock treatment 0.3043 -0.00376 -0.04 0.2745 -2.97E-5 0.0 -0.032 -0.7145 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A19 compound treatment 0.3137 0.00564 0.07 0.2804 0.00587 0.09 0.1133 0.9868 3103896 Bio2_000329 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A20 mock treatment 0.3108 0.00274 0.03 0.2716 -0.00293 -0.05 -0.0099 -0.1745 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A21 compound treatment 0.2709 -0.0372 -0.44 0.2634 -0.0111 -0.18 -0.4373 -0.9192 3001899 Bio2_000330 CCCC(=O)Nc1nc2n(cnc2c(=O)[nH]1)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A22 mock treatment 0.3166 0.00854 0.1 0.2726 -0.00193 -0.03 0.0501 0.4724 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A23 mock treatment 0.282 -0.0261 -0.31 0.2319 -0.0426 -0.68 -0.6978 -0.9372 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 A24 mock treatment 0.2653 -0.0428 -0.51 0.306 0.0315 0.5 -0.0059 -0.0083 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B01 mock treatment 0.2386 -0.0695 -0.83 0.281 0.00647 0.1 -0.5111 -0.6143 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B02 mock treatment 0.2412 -0.0669 -0.79 0.2463 -0.0282 -0.45 -0.8789 -0.9633 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B03 compound treatment 0.3258 0.0177 0.21 0.2668 -0.00773 -0.12 0.0622 0.2552 440 Bio2_000331 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B04 mock treatment 0.2559 -0.0522 -0.62 0.2204 -0.0541 -0.86 -1.0462 -0.9871 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B05 compound treatment 0.1706 -0.137 -1.63 0.1947 -0.0798 -1.27 -2.0517 -0.9921 442 Bio2_000332 CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B06 mock treatment 0.1969 -0.111 -1.32 0.2018 -0.0727 -1.16 -1.7509 -0.9978 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B07 compound treatment 0.2915 -0.0166 -0.2 0.2717 -0.00283 -0.04 -0.171 -0.8468 3103897 Bio2_000333 C[C@@H](CC(O)[C@H]1OC2CC[C@@]3(CC[C@H](O3)/C=C/[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B08 mock treatment 0.326 0.0179 0.21 0.2695 -0.00503 -0.08 0.0942 0.414 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B09 compound treatment 0.2843 -0.0238 -0.28 0.2656 -0.00893 -0.14 -0.3 -0.9492 3104621 Bio2_000334 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B10 mock treatment 0.3109 0.00284 0.03 0.2529 -0.0216 -0.34 -0.2191 -0.6347 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B11 compound treatment 0.2796 -0.0285 -0.34 0.2516 -0.0229 -0.36 -0.4967 -0.9993 324 Bio2_000335 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B12 mock treatment 0.2967 -0.0114 -0.14 0.2583 -0.0162 -0.26 -0.2778 -0.9545 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B13 compound treatment 1.0862 0.778 9.25 0.8655 0.591 9.39 13.1758 1.0 3103898 Bio2_000336 CC1OC(OC2CC(O)C3(CO)C4[C@H](O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B14 mock treatment 0.3426 0.0345 0.41 0.2714 -0.00313 -0.05 0.2551 0.617 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B15 compound treatment 0.3868 0.0787 0.94 0.345 0.0705 1.12 1.4531 0.996 444 Bio2_000337 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc2ccccc2)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B16 mock treatment 0.263 -0.0451 -0.54 0.2587 -0.0158 -0.25 -0.5565 -0.9406 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B17 compound treatment 0.307 -0.00106 -0.01 0.2883 0.0138 0.22 0.1457 0.6651 453 Bio2_000338 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B18 mock treatment 0.3323 0.0242 0.29 0.2443 -0.0302 -0.48 -0.1358 -0.2426 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B19 compound treatment 0.5173 0.209 2.49 0.4776 0.203 3.23 4.0389 0.9917 1907767 Bio2_000339 CN(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B20 mock treatment 0.3054 -0.00266 -0.03 0.2564 -0.0181 -0.29 -0.226 -0.7801 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B21 compound treatment 0.2607 -0.0474 -0.56 0.2386 -0.0359 -0.57 -0.8015 -1.0 387 Bio2_000340 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B22 mock treatment 0.3113 0.00324 0.04 0.239 -0.0355 -0.56 -0.3718 -0.6574 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B23 mock treatment 0.2546 -0.0535 -0.64 0.2723 -0.00223 -0.04 -0.4743 -0.7454 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 B24 mock treatment 0.2752 -0.0329 -0.39 0.2695 -0.00503 -0.08 -0.3327 -0.8345 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C01 mock treatment 0.2965 -0.0116 -0.14 0.2698 -0.00473 -0.08 -0.1503 -0.9596 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C02 mock treatment 0.3252 0.0171 0.2 0.2915 0.017 0.27 0.3346 0.9904 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C03 compound treatment 0.251 -0.0571 -0.68 0.2221 -0.0524 -0.83 -1.0683 -0.9948 1907768 Bio2_000341 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C04 mock treatment 0.3068 -0.00126 -0.02 0.2723 -0.00223 -0.04 -0.0357 -0.9271 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C05 compound treatment 0.3672 0.0591 0.7 0.2954 0.0209 0.33 0.7313 0.9412 1907769 Bio2_000342 *C1CCc2cc(O)c(O)cc2C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C06 mock treatment 0.305 -0.00306 -0.04 0.2728 -0.00173 -0.03 -0.0452 -0.9904 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C07 compound treatment 0.3198 0.0117 0.14 0.3105 0.036 0.57 0.5026 0.8546 2098 Bio2_000343 CC(C)c1cccc(=O)c(O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C08 mock treatment 0.363 0.0549 0.65 0.3212 0.0467 0.74 0.9858 0.998 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C09 compound treatment 0.1805 -0.128 -1.52 0.1979 -0.0766 -1.22 -1.9325 -0.9941 411 Bio2_000344 [I+]1c2ccccc2-c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C10 mock treatment 0.3142 0.00614 0.07 0.2881 0.0136 0.22 0.204 0.8964 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C11 compound treatment 1.3801 1.07 12.74 1.1408 0.866 13.76 18.7373 0.9993 1961 Bio2_000345 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C12 mock treatment 0.3303 0.0222 0.26 0.2924 0.0179 0.28 0.3876 0.9994 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C13 compound treatment 0.3161 0.00804 0.1 0.3116 0.0371 0.59 0.4838 0.8112 3103899 Bio2_000346 COc1cccc2C(=O)C3C(C(=C4[C@H](C[C@@](O)(CC4=C3O)C(=O)CO)OC5CC(N)C(O)C(C)O5)O)C(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C14 mock treatment 0.3645 0.0564 0.67 0.2893 0.0148 0.23 0.6401 0.9009 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C15 compound treatment 0.2834 -0.0247 -0.29 0.2406 -0.0339 -0.54 -0.5883 -0.959 3000146 Bio2_000347 OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C16 mock treatment 0.3368 0.0287 0.34 0.3332 0.0587 0.93 0.9004 0.9072 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C17 compound treatment 0.4779 0.17 2.02 0.4015 0.127 2.02 2.8531 1.0 3103900 Bio2_000348 OC(=O)c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn+3]5([N+]6=C7C=CC6=C(c8ccc2n85)c9ccc(cc9)C(=O)O)n%10c(=C4c%11ccc(cc%11)C(=O)O)ccc%10=C7c%12ccc(cc%12)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C18 mock treatment 0.3254 0.0173 0.21 0.3205 0.046 0.73 0.6619 0.8726 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C19 compound treatment 1.892 1.58 18.82 1.2205 0.946 15.02 23.9341 0.9938 3002358 Bio2_000349 COc1cc2CCN(C)[C@@H]3Cc4ccc(OC(=O)c5ccc(cc5)[N+](=O)[O-])c(Oc6ccc(C[C@@H]7N(C)CCc8ccc(Oc(c1OC)c32)cc78)cc6)c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C20 mock treatment 0.3786 0.0705 0.84 0.3276 0.0531 0.84 1.1887 1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C21 compound treatment 0.3371 0.029 0.35 0.2874 0.0129 0.2 0.3885 0.9688 3002360 Bio2_000350 *[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C22 mock treatment 0.3768 0.0687 0.82 0.2367 -0.0378 -0.6 0.1528 0.1507 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C23 mock treatment 0.1981 -0.11 -1.31 0.2646 -0.00993 -0.16 -1.0356 -0.7867 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 C24 mock treatment 0.2972 -0.0109 -0.13 0.3032 0.0287 0.46 0.2307 0.4874 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D01 mock treatment 0.3336 0.0255 0.3 0.3064 0.0319 0.51 0.5725 0.9701 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D02 mock treatment 0.3074 -6.64E-4 -0.01 0.2813 0.00677 0.11 0.0705 0.6535 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D03 compound treatment 0.2664 -0.0417 -0.5 0.2831 0.00857 0.14 -0.2539 -0.4944 384 Bio2_000351 O=c1[nH]c2ccccc2c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D04 mock treatment 0.3381 0.03 0.36 0.2434 -0.0311 -0.49 -0.0972 -0.1594 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D05 compound treatment 0.1821 -0.126 -1.5 0.1729 -0.102 -1.61 -2.1999 -0.9993 290 Bio2_000352 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)C)CO 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D06 mock treatment 0.3372 0.0291 0.35 0.2503 -0.0242 -0.38 -0.0273 -0.0527 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D07 compound treatment 0.2269 -0.0812 -0.96 0.189 -0.0855 -1.36 -1.6426 -0.9859 455 Bio2_000353 Cc1ccc(cc1)C(=O)Cn2c3CCCCc3sc2=N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D08 mock treatment 0.3375 0.0294 0.35 0.2912 0.0167 0.26 0.4346 0.9906 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D09 compound treatment 0.1727 -0.135 -1.61 0.1665 -0.108 -1.72 -2.3507 -0.9995 1907770 Bio2_000354 Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D10 mock treatment 0.3065 -0.00156 -0.02 0.2341 -0.0404 -0.64 -0.4672 -0.7273 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D11 compound treatment 0.3319 0.0238 0.28 0.3463 0.0718 1.14 1.0063 0.8568 347 Bio2_000355 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D12 mock treatment 0.3681 0.06 0.71 0.2316 -0.0429 -0.68 0.0224 0.0227 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D13 compound treatment 0.2529 -0.0552 -0.66 0.2101 -0.0644 -1.02 -1.1871 -0.9768 1907771 Bio2_000356 CC1[C@@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D14 mock treatment 0.3629 0.0548 0.65 0.325 0.0505 0.8 1.0276 0.9947 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D15 compound treatment 0.3321 0.024 0.29 0.2632 -0.0113 -0.18 0.0748 0.2214 275745 Bio2_000357 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D16 mock treatment 0.3267 0.0186 0.22 0.3149 0.0404 0.64 0.61 0.8992 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D17 compound treatment 0.2681 -0.04 -0.47 0.2112 -0.0633 -1.01 -1.047 -0.9413 349 Bio2_000358 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D18 mock treatment 0.413 0.105 1.25 0.3137 0.0392 0.62 1.3217 0.9484 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D19 compound treatment 0.3556 0.0475 0.56 0.3152 0.0407 0.65 0.8562 0.9978 244 Bio2_000359 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D20 mock treatment 0.4253 0.117 1.39 0.2357 -0.0388 -0.62 0.5491 0.3604 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D21 compound treatment 0.2884 -0.0197 -0.23 0.2653 -0.00923 -0.15 -0.2689 -0.9748 3002368 Bio2_000360 CC(C)NC[C@H](O)COc1cccc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D22 mock treatment 0.3727 0.0646 0.77 0.2947 0.0202 0.32 0.7697 0.9248 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D23 mock treatment 0.3456 0.0375 0.45 0.2538 -0.0207 -0.33 0.0826 0.149 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 D24 mock treatment 0.3205 0.0124 0.15 0.3162 0.0417 0.66 0.5725 0.8442 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E01 mock treatment 0.3251 0.017 0.2 0.2645 -0.01 -0.16 0.0305 0.1185 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E02 mock treatment 0.2791 -0.029 -0.34 0.3211 0.0466 0.74 0.2796 0.3427 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E03 compound treatment 0.2734 -0.0347 -0.41 0.2791 0.00457 0.07 -0.24 -0.5737 413 Bio2_000361 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E04 mock treatment 0.338 0.0299 0.36 0.3068 0.0323 0.51 0.614 0.9841 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E05 compound treatment 0.1979 -0.11 -1.31 0.248 -0.0265 -0.42 -1.2237 -0.8897 1907772 Bio2_000362 CC(=O)[C@H]1[C@@H](CC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E06 mock treatment 0.3491 0.041 0.49 0.3342 0.0597 0.95 1.015 0.9523 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E07 compound treatment 0.1777 -0.13 -1.55 0.1906 -0.0839 -1.33 -2.0381 -0.9972 386 Bio2_000363 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E08 mock treatment 0.2363 -0.0718 -0.85 0.3167 0.0422 0.67 -0.1295 -0.1194 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E09 compound treatment 0.297 -0.0111 -0.13 0.2856 0.0111 0.18 0.0314 0.1428 2080384 Bio2_000364 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E10 mock treatment 0.405 0.0969 1.15 0.2542 -0.0203 -0.32 0.5863 0.49 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E11 compound treatment 1.3652 1.06 12.56 1.0799 0.805 12.79 17.9282 1.0 415 Bio2_000365 FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E12 mock treatment 0.3623 0.0542 0.64 0.297 0.0225 0.36 0.7081 0.9611 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E13 compound treatment 0.3477 0.0396 0.47 0.3028 0.0283 0.45 0.6506 0.9997 3002452 Bio2_000366 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E14 mock treatment 0.3513 0.0432 0.51 0.3009 0.0264 0.42 0.6595 0.9949 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E15 compound treatment 0.7001 0.392 4.66 0.3812 0.107 1.69 4.4924 0.9062 3104393 Bio2_000367 CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E16 mock treatment 0.4159 0.108 1.28 0.2736 -9.3E-4 -0.01 0.8958 0.6989 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E17 compound treatment 2.3809 2.07 24.63 2.1862 1.91 30.36 38.8876 0.9946 3103903 Bio2_000368 Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E18 mock treatment 0.4148 0.107 1.27 0.3398 0.0653 1.04 1.63 0.995 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E19 compound treatment 2.076 1.77 21.01 2.0455 1.77 28.13 34.7453 0.9897 576 Bio2_000369 Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(=N)N)c4ccccc34)c5ccccc15 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E20 mock treatment 0.3509 0.0428 0.51 0.3093 0.0348 0.55 0.7505 0.9992 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E21 compound treatment 0.3069 -0.00116 -0.01 0.2337 -0.0408 -0.65 -0.4683 -0.722 162 Bio2_000370 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E22 mock treatment 0.3683 0.0602 0.72 0.2659 -0.00863 -0.14 0.4093 0.5615 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E23 mock treatment 0.2683 -0.0398 -0.47 0.2976 0.0231 0.37 -0.0751 -0.1255 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 E24 mock treatment 0.3273 0.0192 0.23 0.33 0.0555 0.88 0.7846 0.862 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F01 mock treatment 0.3467 0.0386 0.46 0.2952 0.0207 0.33 0.5568 0.9865 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F02 mock treatment 0.2946 -0.0135 -0.16 0.2363 -0.0382 -0.61 -0.5425 -0.864 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F03 compound treatment 0.302 -0.00606 -0.07 0.2819 0.00737 0.12 0.0318 0.2315 3002455 Bio2_000371 *[C@H]1O[C@H]([C@H](O)[C@@H]1NC(=O)C(N)Cc2ccccc2)n3cnc4c(ncnc34)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F04 mock treatment 0.2465 -0.0616 -0.73 0.3121 0.0376 0.6 -0.0954 -0.1011 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F05 compound treatment 0.2774 -0.0307 -0.36 0.2226 -0.0519 -0.82 -0.8409 -0.9326 1907773 Bio2_000372 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccc4OCOc4c3)c5ccccn5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F06 mock treatment 0.3038 -0.00426 -0.05 0.2991 0.0246 0.39 0.2401 0.6102 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F07 compound treatment 0.5107 0.203 2.41 0.5185 0.244 3.87 4.4427 0.9738 1000035 Bio2_000373 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F08 mock treatment 0.3634 0.0553 0.66 0.2817 0.00717 0.11 0.5455 0.8174 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F09 compound treatment 1.7874 1.48 17.58 1.1373 0.863 13.7 22.1207 0.9924 353 Bio2_000374 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F10 mock treatment 0.3005 -0.00756 -0.09 0.2714 -0.00313 -0.05 -0.0987 -0.961 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F11 compound treatment 1.1947 0.887 10.54 0.5549 0.28 4.45 10.5994 0.9266 3104890 Bio2_000375 CO[C@@H]1CC(CC(C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F12 mock treatment 0.3726 0.0645 0.77 0.2173 -0.0572 -0.91 -0.1004 -0.0844 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F13 compound treatment 0.321 0.0129 0.15 0.3174 0.0429 0.68 0.5902 0.8455 1907774 Bio2_000376 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F14 mock treatment 0.4087 0.101 1.2 0.2706 -0.00393 -0.06 0.8016 0.6693 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F15 compound treatment 0.351 0.0429 0.51 0.2973 0.0228 0.36 0.6165 0.9858 285 Bio2_000377 O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F16 mock treatment 0.3483 0.0402 0.48 0.3425 0.068 1.08 1.1015 0.9329 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F17 compound treatment 0.3624 0.0543 0.65 0.315 0.0405 0.64 0.9111 1.0 151 Bio2_000378 CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F18 mock treatment 0.3642 0.0561 0.67 0.3393 0.0648 1.03 1.1991 0.978 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F19 compound treatment 0.2845 -0.0236 -0.28 0.2697 -0.00483 -0.08 -0.2523 -0.8688 291 Bio2_000379 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F20 mock treatment 0.2853 -0.0228 -0.27 0.2962 0.0217 0.34 0.0521 0.1189 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F21 compound treatment 0.7161 0.408 4.85 0.4358 0.161 2.56 5.24 0.9555 320 Bio2_000380 CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F22 mock treatment 0.3856 0.0775 0.92 0.3121 0.0376 0.6 1.0735 0.9779 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F23 mock treatment 0.3502 0.0421 0.5 0.313 0.0385 0.61 0.7861 0.9951 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 F24 mock treatment 0.3378 0.0297 0.35 0.3073 0.0328 0.52 0.6179 0.9822 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G01 mock treatment 0.3034 -0.00466 -0.06 0.2396 -0.0349 -0.55 -0.4315 -0.7739 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G02 mock treatment 0.2437 -0.0644 -0.76 0.2958 0.0213 0.34 -0.302 -0.3612 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G03 compound treatment 0.3599 0.0518 0.62 0.3614 0.0869 1.38 1.4112 0.934 152 Bio2_000381 Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G04 mock treatment 0.3064 -0.00166 -0.02 0.228 -0.0465 -0.74 -0.5365 -0.7258 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G05 compound treatment 0.2549 -0.0532 -0.63 0.2667 -0.00783 -0.12 -0.5347 -0.8303 1298 Bio2_000382 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G06 mock treatment 0.3022 -0.00586 -0.07 0.3095 0.035 0.56 0.3435 0.6136 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G07 compound treatment 0.3173 0.00924 0.11 0.2179 -0.0566 -0.9 -0.5584 -0.6162 414 Bio2_000383 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G08 mock treatment 0.3037 -0.00436 -0.05 0.2842 0.00967 0.15 0.0719 0.4437 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G09 compound treatment 0.2038 -0.104 -1.24 0.2092 -0.0653 -1.04 -1.6098 -0.9961 607 Bio2_000384 Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G10 mock treatment 0.4559 0.148 1.76 0.3743 0.0998 1.58 2.3628 0.9987 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G11 compound treatment 0.3957 0.0876 1.04 0.2613 -0.0132 -0.21 0.5879 0.5533 3002468 Bio2_000385 NCCNOc1cccc2cnccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G12 mock treatment 0.4583 0.15 1.79 0.2928 0.0183 0.29 1.4677 0.8114 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G13 compound treatment 0.4005 0.0924 1.1 0.3052 0.0307 0.49 1.1212 0.933 610 Bio2_000386 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G14 mock treatment 0.4092 0.101 1.2 0.2984 0.0239 0.38 1.118 0.8871 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G15 compound treatment 0.3626 0.0545 0.65 0.3009 0.0264 0.42 0.7544 0.9777 609 Bio2_000387 NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G16 mock treatment 0.3916 0.0835 0.99 0.3059 0.0314 0.5 1.0543 0.9492 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G17 compound treatment 1.4563 1.15 13.65 0.818 0.543 8.63 15.7525 0.9756 611 Bio2_000388 COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G18 mock treatment 0.371 0.0629 0.75 0.3058 0.0313 0.5 0.8801 0.9802 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G19 compound treatment 0.4087 0.101 1.2 0.266 -0.00853 -0.14 0.7499 0.623 465 Bio2_000389 NCCc1c[nH]cn1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G20 mock treatment 0.3644 0.0563 0.67 0.3137 0.0392 0.62 0.9133 0.9993 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G21 compound treatment 0.344 0.0359 0.43 0.2656 -0.00893 -0.14 0.2017 0.4482 239 Bio2_000390 CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(=O)C)OCOC(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G22 mock treatment 0.3295 0.0214 0.25 0.253 -0.0215 -0.34 -0.0616 -0.1446 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G23 mock treatment 0.257 -0.0511 -0.61 0.2211 -0.0534 -0.85 -1.0291 -0.9865 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 G24 mock treatment 0.2326 -0.0755 -0.9 0.2549 -0.0196 -0.31 -0.8546 -0.9001 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H01 mock treatment 0.2847 -0.0234 -0.28 0.3274 0.0529 0.84 0.3974 0.4494 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H02 mock treatment 0.2638 -0.0443 -0.53 0.2234 -0.0511 -0.81 -0.9462 -0.9779 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H03 compound treatment 0.3108 0.00274 0.03 0.2974 0.0229 0.36 0.2798 0.7673 3104891 Bio2_000391 CC(=O)OCOC(P(=O)OCOC(=O)C)c1cc(ccc1Oc2ccc(Br)cc2)[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H04 mock treatment 0.2927 -0.0154 -0.18 0.2484 -0.0261 -0.41 -0.4226 -0.932 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H05 compound treatment 0.2721 -0.036 -0.43 0.2621 -0.0124 -0.2 -0.4418 -0.9384 1907775 Bio2_000392 CS(=O)(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H06 mock treatment 0.3909 0.0828 0.98 0.2628 -0.0117 -0.19 0.5644 0.5633 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H07 compound treatment 2.2772 1.97 23.4 1.7896 1.52 24.06 33.5623 0.9999 457 Bio2_000393 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H08 mock treatment 0.3603 0.0522 0.62 0.2525 -0.022 -0.35 0.1916 0.2688 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H09 compound treatment 2.5229 2.21 26.32 2.3614 2.09 33.14 42.0485 0.9935 1000586 Bio2_000394 O/N=C\1/C(=C\2/C(=O)Nc3ccccc23)/Nc4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H10 mock treatment 0.3448 0.0367 0.44 0.288 0.0135 0.21 0.46 0.9461 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H11 compound treatment 0.2824 -0.0257 -0.3 0.3123 0.0378 0.6 0.2085 0.3098 3104892 Bio2_000395 O=C/1Nc2ccccc2\C1=C/3\Nc4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H12 mock treatment 0.3218 0.0137 0.16 0.2431 -0.0314 -0.5 -0.2375 -0.4523 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H13 compound treatment 0.3879 0.0798 0.95 0.2971 0.0226 0.36 0.9244 0.9114 429 Bio2_000396 NCCc1c[nH]c2ccc(O)cc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H14 mock treatment 0.4297 0.122 1.45 0.3179 0.0434 0.69 1.5092 0.9425 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H15 compound treatment 2.5667 2.26 26.84 2.3924 2.12 33.64 42.7647 0.9937 2269 Bio2_000397 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H16 mock treatment 0.4257 0.118 1.4 0.2709 -0.00363 -0.06 0.9478 0.6774 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H17 compound treatment 0.3586 0.0505 0.6 0.2875 0.013 0.21 0.5703 0.8983 2301 Bio2_000398 O=C1CCc2c(O1)ccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H18 mock treatment 0.3593 0.0512 0.61 0.3221 0.0476 0.76 0.9648 0.9943 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H19 compound treatment 0.2663 -0.0418 -0.5 0.2332 -0.0413 -0.66 -0.8151 -0.9905 650 Bio2_000399 CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H20 mock treatment 0.3687 0.0606 0.72 0.2483 -0.0262 -0.42 0.215 0.2583 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H21 compound treatment 1.9548 1.65 19.57 1.9399 1.67 26.45 32.5409 0.989 648 Bio2_000400 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H22 mock treatment 0.312 0.00394 0.05 0.2838 0.00927 0.15 0.1372 0.888 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H23 mock treatment 0.2893 -0.0188 -0.22 0.2547 -0.0198 -0.31 -0.3804 -0.9857 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 H24 mock treatment 0.2635 -0.0446 -0.53 0.2296 -0.0449 -0.71 -0.8791 -0.9892 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I01 mock treatment 0.2572 -0.0509 -0.6 0.2364 -0.0381 -0.61 -0.8556 -1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I02 mock treatment 0.267 -0.0411 -0.49 0.2547 -0.0198 -0.31 -0.5678 -0.9775 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I03 compound treatment 0.1463 -0.162 -1.92 0.1467 -0.128 -2.03 -2.7949 -0.9996 369 Bio2_000401 CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I04 mock treatment 0.3365 0.0284 0.34 0.2394 -0.0351 -0.56 -0.1556 -0.2385 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I05 compound treatment 0.2433 -0.0648 -0.77 0.2751 5.7E-4 0.01 -0.5378 -0.6987 1001953 Bio2_000402 C/C=C/1\C2Cc3[nH]c(=O)ccc3C1(N)CC(=C2)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I06 mock treatment 0.3106 0.00254 0.03 0.2847 0.0102 0.16 0.1355 0.8248 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I07 compound treatment 0.2869 -0.0212 -0.25 0.2568 -0.0177 -0.28 -0.377 -0.9984 1907776 Bio2_000403 CC(C)[C@H](O)CCC(C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I08 mock treatment 0.3683 0.0602 0.72 0.3009 0.0264 0.42 0.8023 0.9674 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I09 compound treatment 0.4 0.0919 1.09 0.3161 0.0416 0.66 1.2394 0.9709 3002553 Bio2_000404 C[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I10 mock treatment 0.3838 0.0757 0.9 0.3046 0.0301 0.48 0.9741 0.9561 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I11 compound treatment 1.8976 1.59 18.89 1.8992 1.62 25.8 31.6032 0.9882 2797 Bio2_000405 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I12 mock treatment 0.3847 0.0766 0.91 0.3125 0.038 0.6 1.0704 0.98 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I13 compound treatment 0.4183 0.11 1.31 0.4207 0.146 2.32 2.5679 0.9633 3002555 Bio2_000406 *CC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I14 mock treatment 0.4732 0.165 1.96 0.294 0.0195 0.31 1.6064 0.8085 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I15 compound treatment 0.3124 0.00434 0.05 0.2689 -0.00563 -0.09 -0.0268 -0.2595 1505 Bio2_000407 CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I16 mock treatment 0.4356 0.128 1.52 0.296 0.0215 0.34 1.3129 0.8451 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I17 compound treatment 1.8497 1.54 18.32 0.8718 0.597 9.49 19.6626 0.953 1054783 Bio2_000408 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I18 mock treatment 0.3965 0.0884 1.05 0.3325 0.058 0.92 1.3942 0.9978 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I19 compound treatment 1.8169 1.51 17.93 1.7505 1.48 23.44 29.255 0.9912 422 Bio2_000409 Oc1cccc2C(=O)C=CC(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I20 mock treatment 0.4232 0.115 1.37 0.3277 0.0532 0.84 1.5647 0.9731 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I21 compound treatment 0.3885 0.0804 0.96 0.264 -0.0105 -0.17 0.5577 0.5747 1907777 Bio2_000410 COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I22 mock treatment 0.3817 0.0736 0.88 0.3126 0.0381 0.6 1.0463 0.9837 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I23 mock treatment 0.2843 -0.0238 -0.28 0.2865 0.012 0.19 -0.0653 -0.1917 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 I24 mock treatment 0.3202 0.0121 0.14 0.2889 0.0144 0.23 0.2634 0.9755 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J01 mock treatment 0.2999 -0.00816 -0.1 0.2736 -9.3E-4 -0.01 -0.079 -0.8054 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J02 mock treatment 0.3063 -0.00176 -0.02 0.219 -0.0555 -0.88 -0.6384 -0.7237 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J03 compound treatment 0.2575 -0.0506 -0.6 0.252 -0.0225 -0.36 -0.6779 -0.9693 837968 Bio2_000411 Nc1ncnc2n(cnc12)C3CCCO3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J04 mock treatment 0.2378 -0.0703 -0.84 0.258 -0.0165 -0.26 -0.7761 -0.8866 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J05 compound treatment 0.2726 -0.0355 -0.42 0.2461 -0.0284 -0.45 -0.6173 -0.9994 790507 Bio2_000412 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J06 mock treatment 0.4139 0.106 1.26 0.2831 0.00857 0.14 0.9856 0.7791 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J07 compound treatment 1.7528 1.44 17.17 1.3517 1.08 17.11 24.2377 1.0 3104896 Bio2_000413 CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J08 mock treatment 0.3963 0.0882 1.05 0.2777 0.00317 0.05 0.7771 0.7402 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J09 compound treatment 0.1056 -0.202 -2.41 0.1025 -0.172 -2.73 -3.6333 -0.998 197 Bio2_000414 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J10 mock treatment 0.2753 -0.0328 -0.39 0.2502 -0.0243 -0.39 -0.5486 -1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J11 compound treatment 0.2477 -0.0604 -0.72 0.2132 -0.0613 -0.97 -1.196 -0.9887 368 Bio2_000415 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J12 mock treatment 0.3858 0.0777 0.92 0.3078 0.0333 0.53 1.0269 0.9649 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J13 compound treatment 0.8492 0.541 6.43 0.5215 0.247 3.92 7.321 0.9719 1000045 Bio2_000416 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J14 mock treatment 0.4458 0.138 1.64 0.3087 0.0342 0.54 1.5412 0.8937 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J15 compound treatment 0.297 -0.0111 -0.13 0.3217 0.0472 0.75 0.4368 0.5742 658 Bio2_000417 Clc1cc(Cl)cc(/C=C(\C#N)/c2cccnc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J16 mock treatment 0.3921 0.084 1.0 0.2794 0.00487 0.08 0.7609 0.7596 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J17 compound treatment 0.382 0.0739 0.88 0.3047 0.0302 0.48 0.9601 0.9593 370 Bio2_000418 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J18 mock treatment 0.3262 0.0181 0.22 0.2716 -0.00293 -0.05 0.1195 0.542 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J19 compound treatment 1.113 0.805 9.57 0.5758 0.301 4.78 10.1476 0.9487 358 Bio2_000419 N[C@@H](CCCNC(=S)N)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J20 mock treatment 0.3839 0.0758 0.9 0.2787 0.00417 0.07 0.6841 0.757 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J21 compound treatment 0.3969 0.0888 1.06 0.3421 0.0676 1.07 1.5054 1.0 572 Bio2_000420 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J22 mock treatment 0.3383 0.0302 0.36 0.2913 0.0168 0.27 0.4424 0.9891 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J23 mock treatment 0.3231 0.015 0.18 0.2866 0.0121 0.19 0.2619 0.9994 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 J24 mock treatment 0.2868 -0.0213 -0.25 0.2918 0.0173 0.27 0.0153 0.0409 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K01 mock treatment 0.2943 -0.0138 -0.16 0.233 -0.0415 -0.66 -0.5821 -0.8565 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K02 mock treatment 0.2119 -0.0962 -1.14 0.248 -0.0265 -0.42 -1.106 -0.9081 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K03 compound treatment 0.2039 -0.104 -1.24 0.2715 -0.00303 -0.05 -0.9094 -0.734 3419827 Bio2_000421 CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c6cccc7cnccc67 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K04 mock treatment 0.2636 -0.0445 -0.53 0.2574 -0.0171 -0.27 -0.566 -0.9524 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K05 compound treatment 0.2546 -0.0535 -0.64 0.3159 0.0414 0.66 0.0153 0.0168 1907778 Bio2_000422 *[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K06 mock treatment 0.2661 -0.042 -0.5 0.2743 -2.3E-4 0.0 -0.3552 -0.7123 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K07 compound treatment 0.246 -0.0621 -0.74 0.2523 -0.0222 -0.35 -0.7712 -0.9431 3104897 Bio2_000423 CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@@H](N)CS 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K08 mock treatment 0.3627 0.0546 0.65 0.2995 0.025 0.4 0.7396 0.972 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K09 compound treatment 1.9936 1.69 20.03 1.2575 0.983 15.61 25.2034 0.9924 1908 Bio2_000424 [O-][n+]1onc(c1C#N)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K10 mock treatment 0.3963 0.0882 1.05 0.3668 0.0923 1.47 1.7777 0.9865 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K11 compound treatment 0.5329 0.225 2.67 0.4356 0.161 2.56 3.6983 0.9998 3001166 Bio2_000425 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K12 mock treatment 0.4103 0.102 1.21 0.339 0.0645 1.02 1.5832 0.9964 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K13 compound treatment 1.5061 1.2 14.24 0.796 0.521 8.28 15.9239 0.9668 284 Bio2_000426 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K14 mock treatment 0.4119 0.104 1.23 0.3397 0.0652 1.04 1.6045 0.9962 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K15 compound treatment 0.3007 -0.00736 -0.09 0.2423 -0.0322 -0.51 -0.4238 -0.8162 1907779 Bio2_000427 CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K16 mock treatment 0.3769 0.0688 0.82 0.3821 0.108 1.71 1.7865 0.9431 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K17 compound treatment 0.3886 0.0805 0.96 0.3071 0.0326 0.52 1.0426 0.9583 3104898 Bio2_000428 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K18 mock treatment 0.3651 0.057 0.68 0.3098 0.0353 0.56 0.8754 0.9955 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K19 compound treatment 2.2692 1.96 23.31 2.4531 2.18 34.6 40.9464 0.9815 1954 Bio2_000429 Cc1ccc(cc1)S(=O)(=O)/C=C/C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K20 mock treatment 0.3347 0.0266 0.32 0.348 0.0735 1.17 1.0489 0.8676 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K21 compound treatment 0.8709 0.563 6.69 0.4386 0.164 2.61 6.5723 0.9156 1002387 Bio2_000430 Oc1ccc(C=C(C#N)C#N)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K22 mock treatment 0.3582 0.0501 0.6 0.285 0.0105 0.17 0.5389 0.8712 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K23 mock treatment 0.261 -0.0471 -0.56 0.2771 0.00257 0.04 -0.3666 -0.6538 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 K24 mock treatment 0.317 0.00894 0.11 0.3236 0.0491 0.78 0.6262 0.7961 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L01 mock treatment 0.2271 -0.081 -0.96 0.301 0.0265 0.42 -0.3831 -0.3648 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L02 mock treatment 0.3061 -0.00196 -0.02 0.2678 -0.00673 -0.11 -0.0921 -0.8417 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L03 compound treatment 2.3249 2.02 23.97 0.7334 0.459 7.29 22.1016 0.8822 566 Bio2_000431 COc1cc(/C=C(\C#N)/C(=O)N)cc(CSc2nc3ccccc3s2)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L04 mock treatment 0.2859 -0.0222 -0.26 0.2759 0.00137 0.02 -0.1709 -0.6465 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L05 compound treatment 0.2147 -0.0934 -1.11 0.2441 -0.0304 -0.48 -1.1263 -0.9307 1907780 Bio2_000432 COC1=CC(=O)OC(C1)/C=C/c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L06 mock treatment 0.3117 0.00364 0.04 0.2902 0.0157 0.25 0.2065 0.8177 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L07 compound treatment 0.2549 -0.0532 -0.63 0.255 -0.0195 -0.31 -0.6661 -0.9464 431 Bio2_000433 C(CN(Cc1ccccn1)Cc2ccccn2)N(Cc3ccccn3)Cc4ccccn4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L08 mock treatment 0.2438 -0.0643 -0.76 0.272 -0.00253 -0.04 -0.5684 -0.7433 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L09 compound treatment 0.6039 0.296 3.52 0.3936 0.119 1.89 3.8232 0.9577 199 Bio2_000434 C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L10 mock treatment 0.2872 -0.0209 -0.25 0.2496 -0.0249 -0.4 -0.4553 -0.9746 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L11 compound treatment 0.2497 -0.0584 -0.69 0.262 -0.0125 -0.2 -0.6312 -0.8747 437 Bio2_000435 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L12 mock treatment 0.3529 0.0448 0.53 0.261 -0.0135 -0.21 0.2248 0.3913 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L13 compound treatment 0.5946 0.287 3.41 0.5532 0.279 4.43 5.5374 0.9916 3001422 Bio2_000436 *C1OC(OC2OC(CC(O)C3OC(C(O)C3O)n4ccc(=O)[nH]c4=O)C(O)C(O)C2NC(=O)/C=C\*C(C)C)C(NC(=O)C)C(O)C1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L14 mock treatment 0.3521 0.044 0.52 0.2671 -0.00743 -0.12 0.2866 0.5343 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L15 compound treatment 0.4761 0.168 2.0 0.3617 0.0872 1.38 2.391 0.984 203 Bio2_000437 NC(=C(C#N)C#N)/C(=C/c1ccc2[nH]ccc2c1)/C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L16 mock treatment 0.292 -0.0161 -0.19 0.3072 0.0327 0.52 0.2319 0.4195 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L17 compound treatment 1.7833 1.48 17.53 1.3092 1.03 16.43 24.0167 0.9995 553 Bio2_000438 Oc1cc(C=C(C#N)C#N)ccc1[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L18 mock treatment 0.4136 0.106 1.25 0.2359 -0.0386 -0.61 0.453 0.3245 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L19 compound treatment 0.3498 0.0417 0.5 0.3139 0.0394 0.63 0.7929 0.9934 568 Bio2_000439 COc1ccc(C=C(C#N)C#N)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L20 mock treatment 0.3281 0.02 0.24 0.2519 -0.0226 -0.36 -0.0858 -0.1989 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L21 compound treatment 0.8578 0.55 6.53 0.9843 0.71 11.27 12.5906 0.9664 5 Bio2_000440 CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L22 mock treatment 0.2983 -0.00976 -0.12 0.2555 -0.019 -0.3 -0.2958 -0.9136 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L23 mock treatment 0.2743 -0.0338 -0.4 0.3039 0.0294 0.47 0.0461 0.0749 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 L24 mock treatment 0.2736 -0.0345 -0.41 0.225 -0.0495 -0.79 -0.8458 -0.9537 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M01 mock treatment 0.2631 -0.045 -0.53 0.238 -0.0365 -0.58 -0.7881 -0.9992 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M02 mock treatment 0.2031 -0.105 -1.25 0.2553 -0.0192 -0.31 -1.098 -0.855 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M03 compound treatment 0.2779 -0.0302 -0.36 0.2292 -0.0453 -0.72 -0.7625 -0.9482 423 Bio2_000441 COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M04 mock treatment 0.2718 -0.0363 -0.43 0.3126 0.0381 0.6 0.1228 0.1654 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M05 compound treatment 0.2243 -0.0838 -1.0 0.2564 -0.0181 -0.29 -0.9075 -0.8757 321 Bio2_000442 O=c1cc(oc2c(cccc12)c3ccccc3)N4CCOCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M06 mock treatment 0.226 -0.0821 -0.98 0.2964 0.0219 0.35 -0.444 -0.4289 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M07 compound treatment 0.3437 0.0356 0.42 0.3267 0.0522 0.83 0.8854 0.9514 243 Bio2_000443 O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M08 mock treatment 0.3286 0.0205 0.24 0.2943 0.0198 0.31 0.3946 0.9922 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M09 compound treatment 0.2958 -0.0123 -0.15 0.2344 -0.0401 -0.64 -0.5537 -0.8469 1059329 Bio2_000444 Nc1ncnc2n(cc(I)c12)C3OC(CO)C(O)C3O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M10 mock treatment 0.3264 0.0183 0.22 0.2776 0.00307 0.05 0.1886 0.8445 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M11 compound treatment 0.1731 -0.135 -1.6 0.1463 -0.128 -2.04 -2.5742 -0.993 3104900 Bio2_000445 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M12 mock treatment 0.2904 -0.0177 -0.21 0.2469 -0.0276 -0.44 -0.4587 -0.943 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M13 compound treatment 2.4519 2.14 25.48 1.2449 0.97 15.41 28.9132 0.971 192 Bio2_000446 CCCCC(C)/C=C(\C)/C=C(\C)/C(=O)NC1=CC(O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)C3OC3C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M14 mock treatment 0.3713 0.0632 0.75 0.3099 0.0354 0.56 0.9286 0.9897 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M15 compound treatment 0.3695 0.0614 0.73 0.3392 0.0647 1.03 1.2425 0.986 907409 Bio2_000447 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M16 mock treatment 0.3223 0.0142 0.17 0.2685 -0.00603 -0.1 0.0519 0.2671 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M17 compound treatment 2.2084 1.9 22.58 2.3594 2.08 33.11 39.3831 0.9826 419 Bio2_000448 CC1=NN(C(=O)C1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M18 mock treatment 0.3285 0.0204 0.24 0.2862 0.0117 0.19 0.3028 0.9911 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M19 compound treatment 2.2791 1.97 23.42 1.7836 1.51 23.97 33.5108 0.9999 3002144 Bio2_000449 CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)[S+](C)S2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M20 mock treatment 0.3511 0.043 0.51 0.2926 0.0181 0.29 0.5646 0.9627 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M21 compound treatment 0.2811 -0.027 -0.32 0.2618 -0.0127 -0.2 -0.3695 -0.9753 638 Bio2_000450 C/C(=C(\C#N)/C(=O)Nc1cc(Br)ccc1Br)/O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M22 mock treatment 0.3076 -4.64E-4 -0.01 0.2741 -4.3E-4 -0.01 -0.0087 -0.9944 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M23 mock treatment 0.2606 -0.0475 -0.56 0.2303 -0.0442 -0.7 -0.8956 -0.9941 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 M24 mock treatment 0.2912 -0.0169 -0.2 0.2923 0.0178 0.28 0.0579 0.1671 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N01 mock treatment 0.2698 -0.0383 -0.45 0.2621 -0.0124 -0.2 -0.4611 -0.9302 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N02 mock treatment 0.2559 -0.0522 -0.62 0.2268 -0.0477 -0.76 -0.9744 -0.995 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N03 compound treatment 0.2267 -0.0814 -0.97 0.1917 -0.0828 -1.32 -1.6139 -0.9885 3104901 Bio2_000451 CCCc1cc(OC)ccc1C.CC12CCCCC2CCC1NCCCCCCN3C(=O)C=CC3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N04 mock treatment 0.2455 -0.0626 -0.74 0.2309 -0.0436 -0.69 -1.0157 -0.9994 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N05 compound treatment 2.1344 1.83 21.7 2.2809 2.01 31.87 37.8797 0.9825 325 Bio2_000452 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N06 mock treatment 0.2936 -0.0145 -0.17 0.2565 -0.018 -0.29 -0.324 -0.9702 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N07 compound treatment 0.2656 -0.0425 -0.5 0.2467 -0.0278 -0.44 -0.6694 -0.9978 2430 Bio2_000453 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N08 mock treatment 0.3061 -0.00196 -0.02 0.2333 -0.0412 -0.65 -0.4795 -0.7318 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N09 compound treatment 0.2918 -0.0163 -0.19 0.2577 -0.0168 -0.27 -0.3257 -0.9873 3002149 Bio2_000454 *[C@@H]1[C@H]([C@@H]2CN(C[C@](O)(CC)C2)CCc3c1[nH]c4ccccc34)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](O)[C@]7(O)C(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N10 mock treatment 0.2858 -0.0223 -0.26 0.2725 -0.00203 -0.03 -0.2099 -0.7874 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N11 compound treatment 0.2457 -0.0624 -0.74 0.2335 -0.041 -0.65 -0.9848 -0.9979 3002210 Bio2_000455 *CCCCCCNOc1cccc2c(Cl)cccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N12 mock treatment 0.2723 -0.0358 -0.43 0.2681 -0.00643 -0.1 -0.3727 -0.8527 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N13 compound treatment 0.3572 0.0491 0.58 0.3591 0.0846 1.34 1.3627 0.9304 293 Bio2_000456 COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)C4CCC5=O)OC(=O)C)[C@]1(C)c23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N14 mock treatment 0.3209 0.0128 0.15 0.2876 0.0131 0.21 0.2547 0.9885 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N15 compound treatment 0.2859 -0.0222 -0.26 0.2615 -0.013 -0.21 -0.3326 -0.9929 677 Bio2_000457 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N16 mock treatment 0.3131 0.00504 0.06 0.2697 -0.00483 -0.08 -0.0119 -0.1225 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N17 compound treatment 1.5398 1.23 14.64 1.413 1.14 18.08 23.1362 0.9945 3000363 Bio2_000458 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N18 mock treatment 0.266 -0.0421 -0.5 0.2865 0.012 0.19 -0.219 -0.4096 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N19 compound treatment 0.318 0.00994 0.12 0.2935 0.019 0.3 0.2965 0.9164 207 Bio2_000459 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)/C=C/S(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N20 mock treatment 0.3007 -0.00736 -0.09 0.2495 -0.025 -0.4 -0.343 -0.8426 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N21 compound treatment 0.4573 0.149 1.77 0.4243 0.15 2.38 2.9361 0.9895 352 Bio2_000460 CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N22 mock treatment 0.2927 -0.0154 -0.18 0.2404 -0.0341 -0.54 -0.5124 -0.8958 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N23 mock treatment 0.2973 -0.0108 -0.13 0.2735 -0.00103 -0.02 -0.102 -0.7911 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 N24 mock treatment 0.265 -0.0431 -0.51 0.243 -0.0315 -0.5 -0.716 -0.9999 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O01 mock treatment 0.2568 -0.0513 -0.61 0.2501 -0.0244 -0.39 -0.7051 -0.9763 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O02 mock treatment 0.2183 -0.0898 -1.07 0.2613 -0.0132 -0.21 -0.9029 -0.8304 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O03 compound treatment 0.58 0.272 3.23 0.6194 0.345 5.48 6.1582 0.9683 3002219 Bio2_000461 *CCC(NC(=O)c1ccc(cc1)N(C)Cc2cnc3nc(N)nc(N)c3n2)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O04 mock treatment 0.2279 -0.0802 -0.95 0.2324 -0.0421 -0.67 -1.1468 -0.9851 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O05 compound treatment 0.2475 -0.0606 -0.72 0.2371 -0.0374 -0.59 -0.9293 -0.9955 1001921 Bio2_000462 Clc1ccc(cn1)C2CC3CCC2N3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O06 mock treatment 0.2535 -0.0546 -0.65 0.2553 -0.0192 -0.31 -0.6745 -0.941 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O07 compound treatment 0.2372 -0.0709 -0.84 0.2206 -0.0539 -0.86 -1.2011 -1.0 381 Bio2_000463 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CCCC(=O)O3)[C@@H]12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O08 mock treatment 0.2618 -0.0463 -0.55 0.2689 -0.00563 -0.09 -0.452 -0.8114 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O09 compound treatment 0.3139 0.00584 0.07 0.2702 -0.00433 -0.07 4.0E-4 0.0043 1000019 Bio2_000464 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O10 mock treatment 0.3151 0.00704 0.08 0.276 0.00147 0.02 0.0756 0.8712 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O11 compound treatment 0.2365 -0.0716 -0.85 0.2024 -0.0721 -1.15 -1.4114 -0.9892 281 Bio2_000465 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O12 mock treatment 0.301 -0.00706 -0.08 0.2697 -0.00483 -0.08 -0.1136 -0.999 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O13 compound treatment 0.2113 -0.0968 -1.15 0.2103 -0.0642 -1.02 -1.5345 -0.9982 3002225 Bio2_000466 Clc1cccc2c(cccc12)S(=O)(=O)N3CC*CCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O14 mock treatment 0.2699 -0.0382 -0.45 0.2443 -0.0302 -0.48 -0.6602 -0.9996 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O15 compound treatment 0.2974 -0.0107 -0.13 0.2571 -0.0174 -0.28 -0.2854 -0.9373 438 Bio2_000467 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O16 mock treatment 0.3087 6.36E-4 0.01 0.2778 0.00327 0.05 0.0421 0.8016 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O17 compound treatment 1.4135 1.11 13.14 1.511 1.24 19.64 23.1754 0.9809 656 Bio2_000468 Oc1c(Br)cc(/C=C/2\C(=O)Nc3ccc(I)cc23)cc1Br 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O18 mock treatment 0.2774 -0.0307 -0.36 0.2816 0.00707 0.11 -0.1783 -0.4675 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O19 compound treatment 0.2169 -0.0912 -1.08 0.2165 -0.058 -0.92 -1.4178 -0.9968 3104902 Bio2_000469 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)C/C=C(\C)/OO)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O20 mock treatment 0.266 -0.0421 -0.5 0.2777 0.00317 0.05 -0.3179 -0.6327 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O21 compound treatment 0.2828 -0.0253 -0.3 0.2502 -0.0243 -0.39 -0.4855 -0.9922 1907781 Bio2_000470 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)C3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O22 mock treatment 0.2762 -0.0319 -0.38 0.3037 0.0292 0.46 0.0598 0.1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O23 mock treatment 0.2875 -0.0206 -0.24 0.2199 -0.0546 -0.87 -0.7863 -0.8723 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 O24 mock treatment 0.2837 -0.0244 -0.29 0.2568 -0.0177 -0.28 -0.4038 -0.9999 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P01 mock treatment 0.2034 -0.105 -1.24 0.2506 -0.0239 -0.38 -1.1483 -0.8829 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P02 mock treatment 0.2072 -0.101 -1.2 0.1813 -0.0932 -1.48 -1.8946 -0.9945 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P03 compound treatment 0.3037 -0.00436 -0.05 0.2866 0.0121 0.19 0.0989 0.4979 201 Bio2_000471 COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P04 mock treatment 0.2321 -0.076 -0.9 0.2245 -0.05 -0.79 -1.2002 -0.998 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P05 compound treatment 0.1934 -0.115 -1.36 0.1958 -0.0787 -1.25 -1.8477 -0.9991 2217 Bio2_000472 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P06 mock treatment 0.1925 -0.116 -1.37 0.225 -0.0495 -0.79 -1.5274 -0.965 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P07 compound treatment 0.2698 -0.0383 -0.45 0.2643 -0.0102 -0.16 -0.4364 -0.9038 1917 Bio2_000473 CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P08 mock treatment 0.2268 -0.0813 -0.97 0.2398 -0.0347 -0.55 -1.0729 -0.9647 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P09 compound treatment 1.2983 0.99 11.77 1.3975 1.12 17.84 20.9327 0.9796 3002232 Bio2_000474 *CC/C(=C/Cc1c(O)c2C(=O)OCc2c(C)c1OC)/C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P10 mock treatment 0.2731 -0.035 -0.42 0.2191 -0.0554 -0.88 -0.9163 -0.9413 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P11 compound treatment 1.6651 1.36 16.13 1.0803 0.806 12.8 20.4528 0.9934 2288 Bio2_000475 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P12 mock treatment 0.2791 -0.029 -0.34 0.2548 -0.0197 -0.31 -0.465 -0.9989 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P13 compound treatment 0.2241 -0.084 -1.0 0.2093 -0.0652 -1.04 -1.4381 -0.9998 3104904 Bio2_000476 C1C[C@H]2CCCCCC[C@H]3CCN4CCC[C@H](CCCCCC[C@H]5CCN(C1)[C@@H]2O5)[C@H]4O3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P14 mock treatment 0.221 -0.0871 -1.03 0.2104 -0.0641 -1.02 -1.4518 -1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P15 compound treatment 1.5524 1.24 14.79 1.159 0.884 14.05 20.3896 0.9997 1907782 Bio2_000477 Oc1ccc(/C=C(/C#N)\C(=O)OC\C=C\c2ccccc2)cc1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P16 mock treatment 0.2747 -0.0334 -0.4 0.2612 -0.0133 -0.21 -0.4301 -0.9568 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P17 compound treatment 0.3118 0.00374 0.04 0.2811 0.00657 0.1 0.1052 0.9275 3104917 Bio2_000478 C/C=C/C\C=C\CCC(=O)[C@H]1O[C@H]1C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P18 mock treatment 0.2933 -0.0148 -0.18 0.2313 -0.0432 -0.69 -0.6096 -0.8602 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P19 compound treatment 0.2214 -0.0867 -1.03 0.2087 -0.0658 -1.05 -1.4676 -1.0 1395 Bio2_000479 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P20 mock treatment 0.242 -0.0661 -0.79 0.2291 -0.0454 -0.72 -1.0654 -0.9991 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P21 compound treatment 0.1435 -0.165 -1.96 0.1441 -0.13 -2.07 -2.8477 -0.9996 1303231 Bio2_000480 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P22 mock treatment 0.3001 -0.00796 -0.09 0.2391 -0.0354 -0.56 -0.4648 -0.8146 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P23 mock treatment 0.2008 -0.107 -1.27 0.2111 -0.0634 -1.01 -1.6137 -0.9932 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1362 P24 mock treatment 0.2298 -0.0783 -0.93 0.2324 -0.0421 -0.67 -1.1308 -0.9869 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A01 compound treatment 0.2673 -0.0599 -0.71 0.314 0.0591 0.94 0.1598 0.1357 1571502 IFLab2_000001 OCCC1(CC2CC3C1)CC(CCO)(C2)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A02 compound treatment 0.2406 -0.0866 -1.03 0.3388 0.0839 1.33 0.214 0.1271 2067938 IFLab2_000002 OCN1CCCCCC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A03 compound treatment 0.2824 -0.0448 -0.53 0.3254 0.0705 1.12 0.4148 0.3347 1158926 IFLab2_000003 CNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A04 compound treatment 2.4378 2.11 25.08 2.496 2.24 35.59 42.9041 0.9853 2068059 IFLab2_000004 COc1cccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A05 compound treatment 0.3076 -0.0196 -0.23 0.2197 -0.0352 -0.56 -0.5605 -0.9246 1206421 IFLab2_000005 Cc1cc(O)c2c(=O)c(c3cscn3)c(C)oc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A06 compound treatment 0.2241 -0.103 -1.23 0.1913 -0.0636 -1.01 -1.5811 -0.9954 1582749 IFLab2_000006 COc1cc(ccc1O)C2C(=C(NC3=C2C(=O)CCC3)SCc4ccccc4)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A07 compound treatment 2.1173 1.79 21.27 1.6009 1.35 21.38 30.1585 1.0 1316483 IFLab2_000007 COC(=O)C1=C(CCS1)NC(=O)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A08 compound treatment 0.3204 -0.00681 -0.08 0.2955 0.0406 0.64 0.3983 0.6134 1056487 IFLab2_000008 CCOC(CSc1nc2ccccc2[nH]1)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A09 compound treatment 0.2909 -0.0363 -0.43 0.2564 0.00147 0.02 -0.2887 -0.668 1531292 IFLab2_000009 O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A10 compound treatment 0.3293 0.00209 0.02 0.253 -0.00193 -0.03 -0.0042 -0.1062 1513471 IFLab2_000010 Nc1ccc(cc1)c2nc3ccccc3n2CC=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A11 compound treatment 0.3123 -0.0149 -0.18 0.255 6.52E-5 0.0 -0.1246 -0.703 2066991 IFLab2_000011 Brc1ccc(cc1)c2nnc3sc(CN4CCCCCC4)cn23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A12 compound treatment 0.4492 0.122 1.45 0.3335 0.0786 1.25 1.9074 0.9972 1185990 IFLab2_000012 CC1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccn4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A13 compound treatment 0.3036 -0.0236 -0.28 0.2471 -0.00783 -0.12 -0.2864 -0.933 2067694 IFLab2_000013 c1csc(c1)c2cn3ccsc3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A14 compound treatment 0.2724 -0.0548 -0.65 0.2404 -0.0145 -0.23 -0.6238 -0.9027 2068175 IFLab2_000014 CCOC(=O)c1cnn(c1N)c2ccc(Cl)c(Cl)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A15 compound treatment 0.2991 -0.0281 -0.33 0.2599 0.00497 0.08 -0.1805 -0.5258 1582509 IFLab2_000015 CCCOc1ccc(cc1OC)C(=O)NCC2COc3ccccc3O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A16 compound treatment 0.2301 -0.0971 -1.15 0.2322 -0.0227 -0.36 -1.0714 -0.886 1517837 IFLab2_000016 Cc1nc2scc(c3cccs3)c2c(=O)n1n4cccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A17 compound treatment 0.3586 0.0314 0.37 0.2415 -0.0134 -0.21 0.1129 0.2627 1361906 IFLab2_000017 O=C(CSC1CCCCC1)N2CCN(CC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A18 compound treatment 0.1798 -0.147 -1.75 0.1602 -0.0947 -1.5 -2.3027 -0.9971 1257153 IFLab2_000018 CC(C)OC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A19 compound treatment 0.3214 -0.00581 -0.07 0.2485 -0.00643 -0.1 -0.1211 -0.9818 1016009 IFLab2_000019 O=C1CCCCC1CN2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A20 compound treatment 0.2883 -0.0389 -0.46 0.2584 0.00347 0.06 -0.2881 -0.6186 2068386 IFLab2_000020 O=C(Nc1ccc(cc1)c2nc3ccccc3s2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A21 mock treatment 0.2328 -0.0944 -1.12 0.2576 0.00267 0.04 -0.7635 -0.6799 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A22 mock treatment 0.2875 -0.0397 -0.47 0.2496 -0.00533 -0.08 -0.3936 -0.8209 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A23 mock treatment 0.301 -0.0262 -0.31 0.2555 5.65E-4 0.01 -0.2139 -0.6864 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 A24 mock treatment 0.3009 -0.0263 -0.31 0.2535 -0.00143 -0.02 -0.2372 -0.7566 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B01 compound treatment 0.2505 -0.0767 -0.91 0.2299 -0.025 -0.4 -0.9258 -0.9308 2068421 IFLab2_000021 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B02 compound treatment 0.2367 -0.0905 -1.08 0.2622 0.00727 0.12 -0.679 -0.6277 1019444 IFLab2_000022 C[n+]1noc(O)c1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B03 compound treatment 0.2758 -0.0514 -0.61 0.2531 -0.00183 -0.03 -0.4527 -0.74 2068431 IFLab2_000023 CC(C)(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B04 compound treatment 0.2955 -0.0317 -0.38 0.2621 0.00717 0.11 -0.186 -0.4725 2069012 IFLab2_000024 CN(C)C(CC(=O)Nc1cccc(c1)C(F)(F)F)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B05 compound treatment 0.2045 -0.123 -1.46 0.2323 -0.0226 -0.36 -1.2854 -0.8558 2068436 IFLab2_000025 NC(=O)c1ccsc1NC(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B06 compound treatment 0.256 -0.0712 -0.85 0.2083 -0.0466 -0.74 -1.1222 -0.9978 2069016 IFLab2_000026 Cc1sc2c(c1C)c(=O)nc3scc(CC(=O)NCCO)n32 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B07 compound treatment 0.3446 0.0174 0.21 0.3039 0.049 0.78 0.696 0.865 2068455 IFLab2_000027 Cc1sc(NC(=O)c2ccco2)c(C(N3CCOCC3)c4ccncc4)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B08 compound treatment 0.5133 0.186 2.21 0.2314 -0.0235 -0.37 1.2995 0.5794 2069018 IFLab2_000028 FC(F)(F)c1cccc(NC2=NC(=O)/C(=C\c3cccs3)/S2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B09 compound treatment 0.2574 -0.0698 -0.83 0.2477 -0.00723 -0.11 -0.6679 -0.7974 2068692 IFLab2_000029 CNCC(O)Cn1c2ccccc2c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B10 compound treatment 0.2345 -0.0927 -1.1 0.1973 -0.0576 -0.92 -1.4264 -0.9958 2069022 IFLab2_000030 COc1ccccc1Cn2c(=O)oc3ccc(C)cc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B11 compound treatment 0.3059 -0.0213 -0.25 0.2865 0.0316 0.5 0.1754 0.3123 1721418 IFLab2_000031 O=C(NCC1CCCO1)C2CCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B12 compound treatment 0.2978 -0.0294 -0.35 0.2659 0.011 0.17 -0.124 -0.3176 2069023 IFLab2_000032 OC(=O)c1ccc(OC(F)(F)F)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B13 compound treatment 0.2576 -0.0696 -0.83 0.3062 0.0513 0.81 -0.0093 -0.008 1670110 IFLab2_000033 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B14 compound treatment 0.3089 -0.0183 -0.22 0.2169 -0.038 -0.6 -0.581 -0.9049 1134203 IFLab2_000034 CCOC(=O)CC(=O)Nc1nc2ccccc2s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B15 compound treatment 0.224 -0.103 -1.23 0.2623 0.00737 0.12 -0.7846 -0.6368 2068969 IFLab2_000035 CN(C)C(=O)c1cn(nc1c2cc3ccccc3oc2=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B16 compound treatment 0.2276 -0.0996 -1.18 0.2473 -0.00763 -0.12 -0.9228 -0.7755 2069025 IFLab2_000036 Cc1ccnc(SCc2nc3ccc(Cl)cn3c2Br)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B17 compound treatment 0.2635 -0.0637 -0.76 0.2576 0.00267 0.04 -0.5055 -0.6665 2068964 IFLab2_000037 CC(C)N(C(=O)Cn1c(=O)oc2ccccc12)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B18 compound treatment 2.0429 1.72 20.39 2.1274 1.87 29.74 35.4461 0.983 2069027 IFLab2_000038 CCOc1ccc(cc1)c2cc(O)cc3sc(=O)oc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B19 compound treatment 0.7459 0.419 4.98 0.2824 0.0275 0.44 3.8268 0.7662 2068970 IFLab2_000039 C[n+]1noc(NC(=O)C(F)(F)F)c1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B20 compound treatment 0.5832 0.256 3.04 0.3465 0.0916 1.45 3.1795 0.9429 2069212 IFLab2_000040 CC(SC1=NCCN1S(=O)(=O)C)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B21 mock treatment 0.3088 -0.0184 -0.22 0.2355 -0.0194 -0.31 -0.373 -0.9858 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B22 mock treatment 0.2979 -0.0293 -0.35 0.2369 -0.018 -0.29 -0.4489 -0.9953 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B23 mock treatment 0.3106 -0.0166 -0.2 0.2471 -0.00783 -0.12 -0.2276 -0.9752 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 B24 mock treatment 0.2696 -0.0576 -0.68 0.2319 -0.023 -0.37 -0.7428 -0.9569 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C01 compound treatment 0.2821 -0.0451 -0.54 0.2434 -0.0115 -0.18 -0.5086 -0.8978 1464506 IFLab2_000041 NC1(CC2CC3C1)CC(C2)(C3)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C02 compound treatment 0.287 -0.0402 -0.48 0.2469 -0.00803 -0.13 -0.4282 -0.8656 2067954 IFLab2_000042 CN(C)C(=S)SCN1CCCCCC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C03 compound treatment 0.2514 -0.0758 -0.9 0.2413 -0.0136 -0.22 -0.7902 -0.8528 1137572 IFLab2_000043 Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C04 compound treatment 2.49 2.16 25.7 2.5093 2.25 35.8 43.4921 0.9868 2068073 IFLab2_000044 COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C05 compound treatment 0.2308 -0.0964 -1.15 0.183 -0.0719 -1.14 -1.6181 -1.0 2066103 IFLab2_000045 Brc1ccc2oc(=O)c(cc2c1)c3ccc4OCCOc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C06 compound treatment 0.314 -0.0132 -0.16 0.2361 -0.0188 -0.3 -0.3226 -0.9547 1335997 IFLab2_000046 CCSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3cccc(Cl)c3Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C07 compound treatment 0.8443 0.517 6.15 0.5155 0.261 4.14 7.2715 0.9815 2066344 IFLab2_000047 COC(=O)C1=C(CCS1)NC(=O)/C=C/c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C08 compound treatment 0.3028 -0.0244 -0.29 0.2724 0.0175 0.28 -0.009 -0.0225 1205579 IFLab2_000048 CCOC(Cn1c(nc2ccccc12)c3ccc(OC)cc3)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C09 compound treatment 0.2848 -0.0424 -0.5 0.2715 0.0166 0.26 -0.1704 -0.2997 1360502 IFLab2_000049 O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C10 compound treatment 0.2507 -0.0765 -0.91 0.2521 -0.00283 -0.05 -0.6748 -0.7412 1345180 IFLab2_000050 CCn1c(nc2ccccc12)c3ccc(N)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C11 compound treatment 0.3041 -0.0231 -0.27 0.2943 0.0394 0.63 0.2479 0.363 2067035 IFLab2_000051 CCOC(=O)C1CCN(Cc2cn3c(nnc3s2)c4ccc(Br)cc4)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C12 compound treatment 0.6206 0.293 3.49 0.5084 0.253 4.03 5.312 0.9974 1461963 IFLab2_000052 CCOC(=O)C1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccn4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C13 compound treatment 0.3969 0.0697 0.83 0.3318 0.0769 1.22 1.4488 0.9821 1684284 IFLab2_000053 OC(=O)CN1C(=O)c2cccc3cccc1c23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C14 compound treatment 0.2959 -0.0313 -0.37 0.3364 0.0815 1.29 0.6517 0.4841 1692380 IFLab2_000054 O=C(CCN1CCOCC1)Nc2sc3CCCCCc3c2C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C15 compound treatment 0.284 -0.0432 -0.51 0.2956 0.0407 0.65 0.0935 0.1134 1985559 IFLab2_000055 Nc1nc(N)n(n1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C16 compound treatment 0.3323 0.00509 0.06 0.2709 0.016 0.25 0.222 0.8518 2068190 IFLab2_000056 Cc1sc2ncn3nnnc3c2c1c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C17 compound treatment 0.286 -0.0412 -0.49 0.254 -9.35E-4 -0.01 -0.3568 -0.7282 1271955 IFLab2_000057 O=C(CSCc1ccccc1)N2CCN(CC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C18 compound treatment 0.3114 -0.0158 -0.19 0.2928 0.0379 0.6 0.2924 0.464 1431576 IFLab2_000058 O=C1CCCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C19 mock treatment 0.3187 -0.00851 -0.1 0.2602 0.00527 0.08 -0.0124 -0.0945 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C20 mock treatment 0.3542 0.027 0.32 0.28 0.0251 0.4 0.5083 0.9943 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C21 mock treatment 0.3162 -0.011 -0.13 0.2769 0.022 0.35 0.1541 0.4137 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C22 mock treatment 0.3369 0.00969 0.12 0.2648 0.00987 0.16 0.1922 0.9885 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C23 mock treatment 0.303 -0.0242 -0.29 0.2496 -0.00533 -0.08 -0.2634 -0.878 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 C24 mock treatment 0.365 0.0378 0.45 0.3017 0.0468 0.74 0.8427 0.971 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D01 compound treatment 0.2747 -0.0525 -0.62 0.231 -0.0239 -0.38 -0.7101 -0.9717 2068457 IFLab2_000059 O=C(N1CCN(CC1)c2nc3ccccc3s2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D02 compound treatment 0.347 0.0198 0.24 0.3261 0.0712 1.13 0.9655 0.8363 2068758 IFLab2_000060 CCN(CC)CC1=C/C(=N/O)/c2cccnc2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D03 compound treatment 0.2923 -0.0349 -0.41 0.2733 0.0184 0.29 -0.0871 -0.1718 2068468 IFLab2_000061 COC(=O)CSc1nnc(o1)c2ccc(OC)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D04 compound treatment 0.3257 -0.00151 -0.02 0.2884 0.0335 0.53 0.3631 0.6828 2068762 IFLab2_000062 COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D05 compound treatment 0.2694 -0.0578 -0.69 0.2176 -0.0373 -0.59 -0.9051 -0.9973 2068474 IFLab2_000063 COc1ccc(C(=O)Nc2sccc2C(=O)N)c(OC)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D06 compound treatment 0.1836 -0.144 -1.71 0.1771 -0.0778 -1.24 -2.081 -0.9875 1541550 IFLab2_000064 CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D07 compound treatment 0.4036 0.0764 0.91 0.333 0.0781 1.24 1.5186 0.9883 2068492 IFLab2_000065 Cc1sc(NC(=O)c2ccco2)c(CN3CCN(CC3)c4ccccn4)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D08 compound treatment 2.4204 2.09 24.88 2.3599 2.1 33.43 41.2294 0.9894 2068767 IFLab2_000066 COc1ccccc1/C=C/2\SC(=S)N(C2=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D09 compound treatment 0.1672 -0.16 -1.9 0.1518 -0.103 -1.64 -2.5029 -0.9972 1139707 IFLab2_000067 CS(=O)(=O)N1CCN(CC(O)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D10 compound treatment 0.2148 -0.112 -1.34 0.1905 -0.0644 -1.02 -1.6683 -0.9913 2068769 IFLab2_000068 COc1ccc(Cn2c(=O)oc3ccc(C)cc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D11 compound treatment 0.2931 -0.0341 -0.41 0.2816 0.0267 0.42 0.0128 0.0218 1678677 IFLab2_000069 COc1ccc(cc1)C2C(CC(=O)N2Cc3ccccc3)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D12 compound treatment 0.286 -0.0412 -0.49 0.2841 0.0292 0.46 -0.0188 -0.0279 2068770 IFLab2_000070 Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D13 compound treatment 0.2277 -0.0995 -1.18 0.2215 -0.0334 -0.53 -1.2117 -0.9347 1195801 IFLab2_000071 COc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D14 compound treatment 0.3019 -0.0253 -0.3 0.2872 0.0323 0.51 0.1496 0.2518 2068771 IFLab2_000072 CC1C/C(=C\c2cccnc2)/C(=O)\C(=C\c3cccnc3)\C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D15 compound treatment 0.2484 -0.0788 -0.94 0.2076 -0.0473 -0.75 -1.1939 -0.9941 2069004 IFLab2_000073 O=C(N1CCCCC1)c2cn(nc2c3ccncc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D16 compound treatment 0.325 -0.00221 -0.03 0.2623 0.00737 0.12 0.0641 0.5348 1865121 IFLab2_000074 COc1ccc(OCC(O)CNC(C)C)c(c1)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D17 compound treatment 0.3726 0.0454 0.54 0.2984 0.0435 0.69 0.8695 0.9926 2068999 IFLab2_000075 COC(=O)Cn1c(=O)oc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D18 compound treatment 0.3637 0.0365 0.43 0.2958 0.0409 0.65 0.7655 0.9808 2069047 IFLab2_000076 CCSC1=NCCN1S(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D19 mock treatment 0.3076 -0.0196 -0.23 0.3015 0.0466 0.74 0.3581 0.4618 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D20 mock treatment 0.348 0.0208 0.25 0.2328 -0.0221 -0.35 -0.0739 -0.172 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D21 mock treatment 0.3675 0.0403 0.48 0.3105 0.0556 0.88 0.9626 0.9587 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D22 mock treatment 0.312 -0.0152 -0.18 0.2678 0.0129 0.2 0.0166 0.061 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D23 mock treatment 0.2656 -0.0616 -0.73 0.2045 -0.0504 -0.8 -1.0842 -0.999 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 D24 mock treatment 0.264 -0.0632 -0.75 0.2206 -0.0343 -0.55 -0.9168 -0.9876 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E01 compound treatment 0.3393 0.0121 0.14 0.2877 0.0328 0.52 0.4695 0.8698 1313832 IFLab2_000077 NC(=O)C1(CC2CC3CC(C2)CC1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E02 compound treatment 0.5333 0.206 2.45 0.3882 0.133 2.12 3.2284 0.9974 2067961 IFLab2_000078 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)Nc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E03 compound treatment 0.3677 0.0405 0.48 0.2955 0.0406 0.64 0.7958 0.9897 1727964 IFLab2_000079 CNC(=O)C1(CC2CC3C1)CC(C2)CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E04 compound treatment 0.2856 -0.0416 -0.49 0.3372 0.0823 1.31 0.5742 0.411 1419715 IFLab2_000080 Cn1c(=NC(=O)c2ccc(Cl)s2)sc3cc(ccc13)S(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E05 compound treatment 1.1935 0.866 10.3 0.4247 0.17 2.7 9.1863 0.8632 1722057 IFLab2_000081 Oc1ccc2c(=O)c(coc2c1)c3cc4ccccc4o3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E06 compound treatment 2.0904 1.76 20.95 2.1845 1.93 30.65 36.4865 0.9828 1500326 IFLab2_000082 CCN(CC)S(=O)(=O)c1ccc2SC(=O)c3cccc1c23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E07 compound treatment 0.6422 0.315 3.74 0.4116 0.157 2.49 4.4064 0.9803 1133059 IFLab2_000083 COC(=O)C1=C(CCS1)NC(=O)Cc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E08 compound treatment 0.3505 0.0233 0.28 0.2168 -0.0381 -0.61 -0.2326 -0.3493 1626661 IFLab2_000084 CCOC(Cn1c(CO)nc2ccccc12)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E09 compound treatment 0.3129 -0.0143 -0.17 0.2719 0.017 0.27 0.0702 0.2205 1684952 IFLab2_000085 CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E10 compound treatment 0.3296 0.00239 0.03 0.2757 0.0208 0.33 0.2533 0.7651 2067968 IFLab2_000086 O/N=C/c1nc(c2ccccc2)n3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E11 compound treatment 0.3506 0.0234 0.28 0.2235 -0.0314 -0.5 -0.1565 -0.2739 2067078 IFLab2_000087 CC1CCN(Cc2cn3c(nnc3s2)c4ccc(Br)cc4)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E12 compound treatment 0.3614 0.0342 0.41 0.3156 0.0607 0.96 0.9686 0.9263 2068086 IFLab2_000088 COc1cccc(c1)c2nc3sc4CCCCc4c3c(=O)o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E13 compound treatment 0.2274 -0.0998 -1.19 0.2557 7.65E-4 0.01 -0.8302 -0.6998 1234418 IFLab2_000089 CC(C)(C)c1ccccc1OCC(O)CN2CCN(CC2)c3ccccc3F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E14 compound treatment 0.3166 -0.0106 -0.13 0.2952 0.0403 0.64 0.363 0.5569 1667885 IFLab2_000090 CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(C)c1c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E15 compound treatment 0.3448 0.0176 0.21 0.2487 -0.00623 -0.1 0.0778 0.3363 1498479 IFLab2_000091 CCOC(=O)C1CCCN(CCC(=O)Nc2cc(C)ccc2C)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E16 compound treatment 2.0459 1.72 20.43 2.0267 1.77 28.14 34.3404 0.9876 1395341 IFLab2_000092 COc1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E17 compound treatment 0.3133 -0.0139 -0.17 0.2861 0.0312 0.49 0.2331 0.4466 1197141 IFLab2_000093 CCOC(=O)N1CCN(CC1)C(=O)CSc2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E18 compound treatment 0.2528 -0.0744 -0.88 0.261 0.00607 0.1 -0.5572 -0.6264 2068472 IFLab2_000094 O=C(Nc1sc2CCCCc2c1C#N)C3=COCCO3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E19 mock treatment 0.343 0.0158 0.19 0.3038 0.0489 0.78 0.6814 0.8535 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E20 mock treatment 0.3593 0.0321 0.38 0.3271 0.0722 1.15 1.0801 0.8942 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E21 mock treatment 0.3707 0.0435 0.52 0.2447 -0.0102 -0.16 0.2505 0.4624 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E22 mock treatment 0.3637 0.0365 0.43 0.2364 -0.0185 -0.29 0.0985 0.1879 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E23 mock treatment 0.3536 0.0264 0.31 0.2098 -0.0451 -0.72 -0.2851 -0.3644 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 E24 mock treatment 0.3019 -0.0253 -0.3 0.2101 -0.0448 -0.71 -0.7162 -0.9265 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F01 compound treatment 0.3659 0.0387 0.46 0.3007 0.0458 0.73 0.8391 0.9756 2068210 IFLab2_000095 FC(F)(F)c1cccc(NC2=NC(=O)CS2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F02 compound treatment 0.3811 0.0539 0.64 0.3256 0.0707 1.12 1.2464 0.9646 2068796 IFLab2_000096 O/N=C\1/C=C(CN2CCOCC2)C(=O)c3ncccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F03 compound treatment 0.3305 0.00329 0.04 0.3127 0.0578 0.92 0.6763 0.7365 2068215 IFLab2_000097 COC(=O)c1ccsc1NC(=O)C(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F04 compound treatment 0.2825 -0.0447 -0.53 0.2095 -0.0454 -0.72 -0.886 -0.9887 2068800 IFLab2_000098 COc1ccc(OC)c(NC(=O)CC2Sc3ccccc3NC2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F05 compound treatment 0.3011 -0.0261 -0.31 0.2427 -0.0122 -0.19 -0.3568 -0.9746 2068236 IFLab2_000099 Cc1ccc2n(CC(=O)O)c3nc4ccccc4nc3c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F06 compound treatment 0.2571 -0.0701 -0.83 0.212 -0.0429 -0.68 -1.0714 -0.995 2068802 IFLab2_000100 Clc1ccc(Cl)c(NS(=O)(=O)c2cccs2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F07 compound treatment 0.2182 -0.109 -1.3 0.2115 -0.0434 -0.69 -1.4039 -0.9565 2068501 IFLab2_000101 Cc1ccc(cc1C)N2CCN(CC2)C(=O)c3ccc(Br)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F08 compound treatment 2.4676 2.14 25.44 2.3799 2.12 33.75 41.8507 0.9903 2068805 IFLab2_000102 COc1ccccc1/C=C/2\SC(=O)N(C2=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F09 compound treatment 0.2965 -0.0307 -0.37 0.2428 -0.0121 -0.19 -0.3944 -0.9555 2068516 IFLab2_000103 Cn1cc(C(=O)Cc2ccccc2)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F10 compound treatment 0.3142 -0.013 -0.15 0.2813 0.0264 0.42 0.1867 0.4183 1870189 IFLab2_000104 CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F11 compound treatment 0.249 -0.0782 -0.93 0.2701 0.0152 0.24 -0.4869 -0.5071 2068745 IFLab2_000105 CN(C)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F12 compound treatment 0.3245 -0.00271 -0.03 0.297 0.0421 0.67 0.4496 0.6722 2068807 IFLab2_000106 Cc1ccccc1OCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F13 compound treatment 0.2807 -0.0465 -0.55 0.3313 0.0764 1.21 0.4667 0.3502 2068750 IFLab2_000107 NC(=O)CSc1nnc(c2cccs2)n1c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F14 compound treatment 0.3184 -0.00881 -0.1 0.2777 0.0228 0.36 0.1816 0.4824 2068809 IFLab2_000108 Cc1ccnc2ccc(SC(F)(F)F)cc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F15 compound treatment 0.2854 -0.0418 -0.5 0.2504 -0.00453 -0.07 -0.4023 -0.8012 2068746 IFLab2_000109 Cn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F16 compound treatment 0.3655 0.0383 0.46 0.274 0.0191 0.3 0.5358 0.9804 2068810 IFLab2_000110 Cc1ccc(OCC(O)CN)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F17 compound treatment 0.2584 -0.0688 -0.82 0.3014 0.0465 0.74 -0.0564 -0.0512 2068751 IFLab2_000111 O=S(=O)(NC1CCCCC1n2cc(nn2)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F18 compound treatment 0.3804 0.0532 0.63 0.2275 -0.0274 -0.44 0.1388 0.1809 2069070 IFLab2_000112 CCSC1=NCCN1S(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F19 mock treatment 0.3986 0.0714 0.85 0.2182 -0.0367 -0.58 0.1873 0.182 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F20 mock treatment 0.2732 -0.054 -0.64 0.2954 0.0405 0.64 5.0E-4 6.0E-4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F21 mock treatment 0.4116 0.0844 1.0 0.2025 -0.0524 -0.83 0.1203 0.0923 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F22 mock treatment 0.3119 -0.0153 -0.18 0.2412 -0.0137 -0.22 -0.2829 -0.9959 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F23 mock treatment 0.2171 -0.11 -1.31 0.3191 0.0642 1.02 -0.2047 -0.1234 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 F24 mock treatment 0.3655 0.0383 0.46 0.2335 -0.0214 -0.34 0.081 0.1426 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G01 compound treatment 0.2879 -0.0393 -0.47 0.2704 0.0155 0.25 -0.1567 -0.2968 2065957 IFLab2_000113 ClC1(CC2CC3C1)CC(C2)(C3)C(=O)NC4CCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G02 compound treatment 0.5866 0.259 3.08 0.4386 0.184 2.92 4.2424 0.9996 2067977 IFLab2_000114 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)Nc3ccc4OCOc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G03 compound treatment 0.3386 0.0114 0.14 0.3055 0.0506 0.8 0.6636 0.8148 1181085 IFLab2_000115 Clc1ccc(cc1Cl)S(=O)(=O)N2CCn3c(C2)nc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G04 compound treatment 0.3195 -0.00771 -0.09 0.3142 0.0593 0.94 0.6008 0.6352 1163664 IFLab2_000116 Cn1c(=NC(=O)c2c(F)cccc2F)sc3cc(ccc13)S(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G05 compound treatment 1.7295 1.4 16.67 0.917 0.662 10.51 19.2192 0.9753 1734927 IFLab2_000117 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G06 compound treatment 0.3153 -0.0119 -0.14 0.2398 -0.0151 -0.24 -0.2701 -0.9681 1133429 IFLab2_000118 OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G07 compound treatment 0.3584 0.0312 0.37 0.2798 0.0249 0.39 0.5413 0.9995 1002093 IFLab2_000119 CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G08 compound treatment 0.3318 0.00459 0.05 0.3062 0.0513 0.81 0.6143 0.7528 1701281 IFLab2_000120 CCOC(Cn1c(nc2ccccc12)C(C)O)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G09 compound treatment 0.2933 -0.0339 -0.4 0.2583 0.00337 0.05 -0.2472 -0.608 1456677 IFLab2_000121 O=C(NC1SC2=C(CCCC2)C1C#N)c3cc4ccccc4oc3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G10 compound treatment 0.4901 0.163 1.94 0.4218 0.167 2.65 3.2428 0.9881 2067985 IFLab2_000122 OC(=O)/C=C/c1nc(c2ccccc2)n3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G11 compound treatment 0.3287 0.00149 0.02 0.3281 0.0732 1.16 0.8342 0.7178 2067120 IFLab2_000123 Brc1ccc(cc1)c2nnc3sc(CNC4CCCC4)cn23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G12 compound treatment 0.3065 -0.0207 -0.25 0.2481 -0.00683 -0.11 -0.2508 -0.9323 1392911 IFLab2_000124 Cc1sc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G13 compound treatment 0.2754 -0.0518 -0.62 0.2573 0.00237 0.04 -0.4088 -0.6627 1574885 IFLab2_000125 CCOC(=O)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G14 compound treatment 0.3144 -0.0128 -0.15 0.2479 -0.00703 -0.11 -0.1867 -0.9884 2068100 IFLab2_000126 CCOc1ncnc2sc(cc12)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G15 compound treatment 0.3122 -0.015 -0.18 0.3064 0.0515 0.82 0.4518 0.54 2067858 IFLab2_000127 Cc1ccc(SCC(=O)N2CCCCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G16 compound treatment 0.3646 0.0374 0.44 0.2977 0.0428 0.68 0.7944 0.9788 1164761 IFLab2_000128 Cc1ccc(c(C)c1)S(=O)(=O)Nc2ccc(O)c(c2)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G17 compound treatment 0.3211 -0.00611 -0.07 0.3059 0.051 0.81 0.521 0.6411 1376706 IFLab2_000129 COc1ccc(OC)c(c1)S(=O)(=O)NC(C)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G18 compound treatment 0.1689 -0.158 -1.88 0.161 -0.0939 -1.49 -2.3853 -0.9934 2068200 IFLab2_000130 O=C(Nc1cccc(c1)c2nc3ccccc3s2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G19 mock treatment 0.3838 0.0566 0.67 0.2231 -0.0318 -0.51 0.118 0.1403 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G20 mock treatment 0.3662 0.039 0.46 0.318 0.0631 1.0 1.0359 0.9386 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G21 mock treatment 0.3522 0.025 0.3 0.1911 -0.0638 -1.01 -0.5069 -0.4798 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G22 mock treatment 0.3426 0.0154 0.18 0.2313 -0.0236 -0.38 -0.1361 -0.326 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G23 mock treatment 0.3326 0.00539 0.06 0.2719 0.017 0.27 0.2358 0.8514 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 G24 mock treatment 0.2771 -0.0501 -0.6 0.246 -0.00893 -0.14 -0.5215 -0.8517 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H01 compound treatment 0.2727 -0.0545 -0.65 0.2212 -0.0337 -0.54 -0.837 -0.9955 2068248 IFLab2_000131 Cc1ccc(cc1)n2nnnc2c3ccc4ccccc4n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H02 compound treatment 0.6509 0.324 3.85 0.5308 0.276 4.38 5.8181 0.9979 2068831 IFLab2_000132 COC(=O)c1ccccc1c2ccc(/C=C/3\SC(=O)NC3=O)o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H03 compound treatment 0.3167 -0.0105 -0.12 0.2299 -0.025 -0.4 -0.3695 -0.8866 2068252 IFLab2_000133 COC(=O)c1ccsc1NC(=O)c2ccc(cc2)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H04 compound treatment 0.3812 0.054 0.64 0.245 -0.00993 -0.16 0.3421 0.5178 2068835 IFLab2_000134 CCOc1cc(/C=N/S(=O)(=O)c2cccs2)cc(Br)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H05 compound treatment 0.3949 0.0677 0.8 0.275 0.0201 0.32 0.7941 0.9178 2068273 IFLab2_000135 CN1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4ccccn4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H06 compound treatment 2.0988 1.77 21.05 1.7655 1.51 23.99 31.8516 0.9979 2068837 IFLab2_000136 CCOc1ccccc1N2C(=O)/C(=C\c3cccs3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H07 compound treatment 0.262 -0.0652 -0.78 0.2243 -0.0306 -0.49 -0.8921 -0.9748 2068534 IFLab2_000137 CCOc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H08 compound treatment 0.3803 0.0531 0.63 0.3195 0.0646 1.03 1.1712 0.9728 2068841 IFLab2_000138 Clc1cc(Cl)cc(c1)N2C(=O)/C(=C/c3cccs3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H09 compound treatment 0.2812 -0.046 -0.55 0.3154 0.0605 0.96 0.2924 0.2646 1984307 IFLab2_000139 CNCCn1ccc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H10 compound treatment 0.2937 -0.0335 -0.4 0.3611 0.106 1.69 0.9106 0.5256 1559763 IFLab2_000140 CCCN(CCC)C(=O)c1cc2ccccc2cc1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H11 compound treatment 0.2371 -0.0901 -1.07 0.1843 -0.0706 -1.12 -1.5505 -0.9997 2068782 IFLab2_000141 CN(CC(O)Cn1c2ccccc2c3ccccc13)S(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H12 compound treatment 0.3199 -0.00731 -0.09 0.2667 0.0118 0.19 0.0707 0.3429 2068842 IFLab2_000142 COc1ccccc1OCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H13 compound treatment 0.289 -0.0382 -0.45 0.2186 -0.0363 -0.58 -0.7292 -0.993 2068788 IFLab2_000143 COC(=O)CSc1nnc(c2cccs2)n1c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H14 compound treatment 0.3175 -0.00971 -0.12 0.3199 0.065 1.03 0.648 0.6241 2068844 IFLab2_000144 Clc1ccccc1c2nnc(o2)c3ccncc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H15 compound treatment 0.3246 -0.00261 -0.03 0.2216 -0.0333 -0.53 -0.3963 -0.7473 2068783 IFLab2_000145 CC(C)n1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H16 compound treatment 1.7225 1.4 16.58 1.7215 1.47 23.29 28.1952 0.9861 2068846 IFLab2_000146 Cc1ccc(CC2SC(=N)NC2=O)cc1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H17 compound treatment 0.2972 -0.03 -0.36 0.2765 0.0216 0.34 -0.01 -0.0203 1572783 IFLab2_000147 CC1(C)C(CCC1(C)C(=O)O)C(=O)N2CCc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H18 compound treatment 0.3812 0.054 0.64 0.2888 0.0339 0.54 0.834 0.9962 2069094 IFLab2_000148 CCSC1=NCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H19 mock treatment 0.3256 -0.00161 -0.02 0.302 0.0471 0.75 0.515 0.6887 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H20 mock treatment 0.3406 0.0134 0.16 0.2669 0.012 0.19 0.2469 0.9961 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H21 mock treatment 0.339 0.0118 0.14 0.2758 0.0209 0.33 0.3334 0.9266 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H22 mock treatment 0.3513 0.0241 0.29 0.2945 0.0396 0.63 0.6467 0.9366 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H23 mock treatment 0.3185 -0.00871 -0.1 0.2035 -0.0514 -0.82 -0.6509 -0.7904 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 H24 mock treatment 0.262 -0.0652 -0.78 0.2196 -0.0353 -0.56 -0.9448 -0.9874 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I01 compound treatment 0.2509 -0.0763 -0.91 0.3354 0.0805 1.28 0.2624 0.1674 2065977 IFLab2_000149 ClC1(CC2CC3C1)CC(C2)(C3)C(=O)N4CCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I02 compound treatment 0.3289 0.00169 0.02 0.309 0.0541 0.86 0.6213 0.7234 2067993 IFLab2_000150 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCCc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I03 compound treatment 0.2357 -0.0915 -1.09 0.2605 0.00557 0.09 -0.7065 -0.6475 1344908 IFLab2_000151 Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I04 compound treatment 0.2731 -0.0541 -0.64 0.2743 0.0194 0.31 -0.2373 -0.3328 2068002 IFLab2_000152 COc1ccc(Cl)cc1NC(=O)/C(=C\C(=O)O)/C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I05 compound treatment 0.3493 0.0221 0.26 0.3407 0.0858 1.36 1.1488 0.8281 2066279 IFLab2_000153 Clc1ccc(cc1)c2nnc(NC(=O)/C=C\c3ccccc3)s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I06 compound treatment 0.3453 0.0181 0.21 0.332 0.0771 1.22 1.0175 0.8188 1200595 IFLab2_000154 COc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I07 compound treatment 0.3135 -0.0137 -0.16 0.2955 0.0406 0.64 0.3403 0.5121 1247768 IFLab2_000155 CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I08 compound treatment 0.2785 -0.0487 -0.58 0.2838 0.0289 0.46 -0.0852 -0.1154 1471952 IFLab2_000156 CCOC(Cn1c(COc2ccccc2)nc3ccccc13)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I09 compound treatment 0.3563 0.0291 0.35 0.2831 0.0282 0.45 0.5607 0.9919 2066818 IFLab2_000157 CC(=O)Nc1ccc2n(C)c(=NC(=O)c3ccc(Br)s3)sc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I10 compound treatment 0.3846 0.0574 0.68 0.2835 0.0286 0.45 0.803 0.9804 1451270 IFLab2_000158 OC(c1cccs1)c2nccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I11 compound treatment 1.9748 1.65 19.58 1.6687 1.41 22.45 29.7224 0.9977 2067608 IFLab2_000159 CCNc1nc(NCC)nc(SCC(=O)c2ccccc2)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I12 compound treatment 1.9514 1.62 19.3 1.9357 1.68 26.69 32.5243 0.9873 1256364 IFLab2_000160 COCCn1c(C)cc(C(=O)CSc2ccc(Cl)cc2)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I13 compound treatment 0.3009 -0.0263 -0.31 0.2634 0.00847 0.13 -0.1261 -0.3703 1130221 IFLab2_000161 OC(COc1ccccc1CC=C)CN2CCN(Cc3ccc4OCOc4c3)CC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I14 compound treatment 1.6852 1.36 16.14 1.1153 0.86 13.66 21.0739 0.9966 2068116 IFLab2_000162 O=C(CSc1nnc2sc3ccccc3n12)c4cccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I15 compound treatment 0.3372 0.00999 0.12 0.2736 0.0187 0.3 0.2935 0.9193 2067868 IFLab2_000163 O=C(CSC1CCCCC1)N2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I16 compound treatment 0.5019 0.175 2.08 0.3359 0.081 1.29 2.3772 0.9735 1714206 IFLab2_000164 OC(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I17 compound treatment 0.2048 -0.122 -1.45 0.1765 -0.0784 -1.25 -1.9095 -0.997 1133679 IFLab2_000165 CCOc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(F)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I18 compound treatment 0.2543 -0.0729 -0.87 0.2479 -0.00703 -0.11 -0.6917 -0.7917 2068238 IFLab2_000166 O=C(Nc1ccccc1c2nc3ccccc3s2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I19 mock treatment 0.3376 0.0104 0.12 0.2415 -0.0134 -0.21 -0.0636 -0.258 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I20 mock treatment 0.3193 -0.00791 -0.09 0.2992 0.0443 0.7 0.4306 0.6071 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I21 mock treatment 0.3563 0.0291 0.35 0.2962 0.0413 0.66 0.7079 0.9553 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I22 mock treatment 0.3855 0.0583 0.69 0.2945 0.0396 0.63 0.9341 0.9988 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I23 mock treatment 0.3337 0.00649 0.08 0.3201 0.0652 1.03 0.7863 0.7577 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 I24 mock treatment 0.3266 -6.13E-4 -0.01 0.2897 0.0348 0.55 0.3853 0.6977 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J01 compound treatment 0.3447 0.0175 0.21 0.2918 0.0369 0.59 0.561 0.9029 2068284 IFLab2_000167 Cn1cnnc1SC2C(NS(=O)(=O)C)c3cccc4cccc2c34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J02 compound treatment 0.3598 0.0326 0.39 0.2955 0.0406 0.64 0.7294 0.9703 1082165 IFLab2_000168 CC1(C)OC(=O)N(C1=C)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J03 compound treatment 0.2613 -0.0659 -0.78 0.2917 0.0368 0.58 -0.141 -0.1443 2068289 IFLab2_000169 CCOC(=O)c1ccsc1NC(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J04 compound treatment 0.4234 0.0962 1.14 0.3626 0.108 1.71 2.0174 0.9808 2068869 IFLab2_000170 CC(NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J05 compound treatment 0.3887 0.0615 0.73 0.3033 0.0484 0.77 1.0599 0.9997 2068309 IFLab2_000171 CC(=O)Nc1sc2CCCCc2c1C(N3CCN(CCO)CC3)c4ccccn4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J06 compound treatment 0.3217 -0.00551 -0.07 0.2553 3.65E-4 0.01 -0.0422 -0.642 2068871 IFLab2_000172 Cc1ccc(/N=C/2\NC(=O)\C(=C/c3cccs3)\S2)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J07 compound treatment 0.3573 0.0301 0.36 0.2989 0.044 0.7 0.7466 0.9517 1264560 IFLab2_000173 COC(=O)c1cc(Br)ccc1NC(=O)c2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J08 compound treatment 0.3577 0.0305 0.36 0.2862 0.0313 0.5 0.6073 0.988 2068874 IFLab2_000174 Clc1ccc(cc1Cl)N2C(=O)/C(=C/c3cccs3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J09 compound treatment 0.2559 -0.0713 -0.85 0.2541 -8.35E-4 -0.01 -0.6086 -0.7181 1223953 IFLab2_000175 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)C3CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J10 compound treatment 0.2967 -0.0305 -0.36 0.2589 0.00397 0.06 -0.2119 -0.5757 2068876 IFLab2_000176 FC(F)(F)S(=O)(=O)Nc1ccc(Br)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J11 compound treatment 0.3077 -0.0195 -0.23 0.2464 -0.00853 -0.14 -0.2598 -0.9673 2068821 IFLab2_000177 CS(=O)(=O)NCC(O)Cn1c2ccccc2c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J12 compound treatment 0.3286 0.00139 0.02 0.2426 -0.0123 -0.2 -0.1269 -0.6453 1066538 IFLab2_000178 Cc1ccc(OCCC(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J13 compound treatment 2.3993 2.07 24.63 2.115 1.86 29.54 38.3018 0.9959 2068823 IFLab2_000179 COc1ccc(cc1OC)c2nnc(SCC(=O)c3ccccc3)n2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J14 compound treatment 0.2783 -0.0489 -0.58 0.2212 -0.0337 -0.54 -0.7899 -0.9992 2068879 IFLab2_000180 Brc1cccc(c1)c2nnco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J15 compound treatment 0.3521 0.0249 0.3 0.2889 0.034 0.54 0.5906 0.96 1531370 IFLab2_000181 CC(C)CCOc1ccc(CN)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J16 compound treatment 1.8039 1.48 17.55 0.5481 0.293 4.66 15.7016 0.8648 2068881 IFLab2_000182 CCOC(=O)c1ccc(CC2SC(=N)NC2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J17 compound treatment 0.3316 0.00439 0.05 0.3081 0.0532 0.84 0.6339 0.7493 2068824 IFLab2_000183 COC(=O)C1=C(N)OC2=C(C1c3ccccc3)C(=O)CC(C)(C)C2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J18 compound treatment 0.4025 0.0753 0.89 0.3579 0.103 1.64 1.789 0.9597 2069118 IFLab2_000184 CCCS(=O)(=O)N1CCN=C1SCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J19 mock treatment 0.3707 0.0435 0.52 0.2387 -0.0162 -0.26 0.1831 0.3171 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J20 mock treatment 0.3475 0.0203 0.24 0.2813 0.0264 0.42 0.4666 0.9656 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J21 mock treatment 0.4037 0.0765 0.91 0.2873 0.0324 0.51 1.0062 0.9636 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J22 mock treatment 0.3667 0.0395 0.47 0.2663 0.0114 0.18 0.4595 0.9138 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J23 mock treatment 0.3337 0.00649 0.08 0.2529 -0.00203 -0.03 0.0317 0.3788 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 J24 mock treatment 0.3283 0.00109 0.01 0.2442 -0.0107 -0.17 -0.1114 -0.6517 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K01 compound treatment 0.341 0.0138 0.16 0.304 0.0491 0.78 0.6669 0.8375 2065990 IFLab2_000185 CCN(CC)C(=O)C1(CC2CC3CC(Cl)(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K02 compound treatment 0.4026 0.0754 0.9 0.2937 0.0388 0.62 1.0689 0.9832 2068009 IFLab2_000186 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCN(CC3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K03 compound treatment 1.0561 0.729 8.66 0.4375 0.183 2.9 8.1754 0.895 1174306 IFLab2_000187 Oc1ccc(C(=O)Cc2cscn2)c(O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K04 compound treatment 0.26 -0.0672 -0.8 0.3458 0.0909 1.44 0.4556 0.2762 1313936 IFLab2_000188 COc1ccc2oc(=Nc3ccccc3)c(cc2c1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K05 compound treatment 1.1581 0.831 9.87 0.9482 0.693 11.01 14.7679 0.9985 1170894 IFLab2_000189 COC(=O)C1=C(CCS1)NC(=O)C2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K06 compound treatment 0.3746 0.0474 0.56 0.2962 0.0413 0.66 0.8616 0.9971 1417274 IFLab2_000190 O=C(Oc1ccc2ccc(=O)oc2c1)N3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K07 compound treatment 0.3276 3.87E-4 0.0 0.2934 0.0385 0.61 0.4352 0.7124 1287153 IFLab2_000191 CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K08 compound treatment 0.2945 -0.0327 -0.39 0.255 6.52E-5 0.0 -0.2742 -0.7052 1312039 IFLab2_000192 CCCCn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K09 compound treatment 0.3384 0.0112 0.13 0.2859 0.031 0.49 0.4418 0.8671 2066861 IFLab2_000193 CC(=O)Nc1ccc2n(C)c(=NC(=O)c3ccc4ncsc4c3)sc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K10 compound treatment 0.347 0.0198 0.24 0.3025 0.0476 0.76 0.7005 0.8853 2068017 IFLab2_000194 CCOC(=O)c1ccc(N/C=C\2/C(=O)OC(=CC2=O)C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K11 compound treatment 0.3882 0.061 0.72 0.3563 0.101 1.61 1.6509 0.9351 1455353 IFLab2_000195 O=C(CSc1nc2ccccc2c(=O)n1c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K12 compound treatment 0.3295 0.00229 0.03 0.3188 0.0639 1.01 0.7364 0.7258 1258870 IFLab2_000196 O=C(CCN1CCCC1)Nc2ccc3OCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K13 compound treatment 0.2459 -0.0813 -0.97 0.2385 -0.0164 -0.26 -0.8679 -0.867 1370921 IFLab2_000197 Cc1cc(OCC(O)CN2CCN(Cc3ccc4OCOc4c3)CC2)cc(C)c1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K14 compound treatment 0.2525 -0.0747 -0.89 0.2472 -0.00773 -0.12 -0.7147 -0.7973 1717975 IFLab2_000198 Cc1sc2ncnc(NCCc3ccc4OCCOc4c3)c2c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K15 compound treatment 0.3071 -0.0201 -0.24 0.2627 0.00777 0.12 -0.0818 -0.3042 2067881 IFLab2_000199 Cn1cnnc1SCC(=O)N2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K16 compound treatment 0.5635 0.236 2.81 0.3171 0.0622 0.99 2.6838 0.9016 1727653 IFLab2_000200 CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(c2)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K17 compound treatment 0.2793 -0.0479 -0.57 0.2376 -0.0173 -0.28 -0.5973 -0.9444 1283413 IFLab2_000201 COc1c(Cl)c(Cl)ccc1S(=O)(=O)n2cnc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K18 compound treatment 0.2527 -0.0745 -0.89 0.2108 -0.0441 -0.7 -1.1218 -0.9933 2068275 IFLab2_000202 O=C(Nc1cccc(c1)c2nc3ccccc3o2)C4=COCCO4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K19 mock treatment 0.344 0.0168 0.2 0.2661 0.0112 0.18 0.2665 0.9983 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K20 mock treatment 0.2815 -0.0457 -0.54 0.3007 0.0458 0.73 0.1298 0.1431 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K21 mock treatment 0.359 0.0318 0.38 0.2764 0.0215 0.34 0.5082 0.9987 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K22 mock treatment 0.3252 -0.00201 -0.02 0.255 6.52E-5 0.0 -0.0162 -0.6759 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K23 mock treatment 0.3173 -0.00991 -0.12 0.2237 -0.0312 -0.5 -0.4341 -0.8514 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 K24 mock treatment 0.3122 -0.015 -0.18 0.2548 -1.35E-4 0.0 -0.1277 -0.7155 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L01 compound treatment 0.7023 0.375 4.46 0.5668 0.312 4.95 6.6544 0.9986 2068322 IFLab2_000203 COc1ccc(cc1)c2ccc(o2)C3C(=C(N)OC4=C3C(=O)CCC4)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L02 compound treatment 0.3914 0.0642 0.76 0.3002 0.0453 0.72 1.0477 0.9996 2068904 IFLab2_000204 CC(C)NC(CC(=O)Nc1cccc(C)c1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L03 compound treatment 0.2753 -0.0519 -0.62 0.3002 0.0453 0.72 0.0721 0.0761 2068328 IFLab2_000205 CCOC(=O)c1ccsc1NC(=O)c2ccco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L04 compound treatment 0.3091 -0.0181 -0.22 0.2893 0.0344 0.55 0.2337 0.3984 2068908 IFLab2_000206 COC(=O)c1ccc(/C=[N+](\[O-])/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L05 compound treatment 0.3571 0.0299 0.36 0.2741 0.0192 0.3 0.4664 0.997 2068346 IFLab2_000207 CC(=O)Nc1sc2CCCCc2c1C(N3CCOCC3)c4cccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L06 compound treatment 0.2841 -0.0431 -0.51 0.2537 -0.00123 -0.02 -0.3762 -0.7336 2068910 IFLab2_000208 COc1cc(/C=C\2/S/C(=N/c3cccc(Cl)c3Cl)/NC2=O)cc(OC)c1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L07 compound treatment 0.2687 -0.0585 -0.7 0.3158 0.0609 0.97 0.1918 0.1611 1719877 IFLab2_000209 COc1ccccc1N(CC(O)CN2C(C)CCCC2C)S(=O)(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L08 compound treatment 0.2426 -0.0846 -1.01 0.1868 -0.0681 -1.08 -1.4762 -0.9993 2068913 IFLab2_000210 Oc1ccccc1/C=N/c2c(c3ccccc3)c4cc(Br)ccc4[nH]c2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L09 compound treatment 0.2634 -0.0638 -0.76 0.2998 0.0449 0.71 -0.0324 -0.0311 2068605 IFLab2_000211 COC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L10 compound treatment 0.2804 -0.0468 -0.56 0.2604 0.00547 0.09 -0.332 -0.5897 1428158 IFLab2_000212 CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L11 compound treatment 0.291 -0.0362 -0.43 0.2469 -0.00803 -0.13 -0.3945 -0.8789 1146217 IFLab2_000213 Clc1c(sc2cc(Cl)ccc12)C(=O)NCCN3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L12 compound treatment 0.3492 0.022 0.26 0.2785 0.0236 0.37 0.4494 0.9846 1072842 IFLab2_000214 COc1ccc(OCCC(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L13 compound treatment 0.2725 -0.0547 -0.65 0.2809 0.026 0.41 -0.1682 -0.2184 2068859 IFLab2_000215 Clc1ccc(cc1)c2csc3ncnn23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L14 compound treatment 0.2895 -0.0377 -0.45 0.2444 -0.0105 -0.17 -0.4352 -0.9098 2068916 IFLab2_000216 Cc1ccc(cc1)c2nnco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L15 compound treatment 0.3011 -0.0261 -0.31 0.2978 0.0429 0.68 0.262 0.3501 2068855 IFLab2_000217 CCOC(=O)Cn1c2ccc(Cl)cc2c3nc4ccccc4nc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L16 compound treatment 0.3781 0.0509 0.6 0.2686 0.0137 0.22 0.5811 0.9044 1877847 IFLab2_000218 OC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L17 compound treatment 0.5129 0.186 2.21 0.4357 0.181 2.87 3.5905 0.9916 2068860 IFLab2_000219 NC1=C(C#N)C(c2cccnc2)c3ccc(N)cc3O1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L18 compound treatment 1.1084 0.781 9.28 0.439 0.184 2.92 8.6318 0.8868 2069141 IFLab2_000220 CS(=O)(=O)N1CCN=C1SCc2cccc(F)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L19 mock treatment 0.3536 0.0264 0.31 0.248 -0.00693 -0.11 0.1439 0.4328 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L20 mock treatment 0.3634 0.0362 0.43 0.2389 -0.016 -0.25 0.124 0.2481 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L21 mock treatment 0.349 0.0218 0.26 0.2327 -0.0222 -0.35 -0.0666 -0.1521 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L22 mock treatment 0.3354 0.00819 0.1 0.2788 0.0239 0.38 0.3368 0.8607 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L23 mock treatment 0.3651 0.0379 0.45 0.2184 -0.0365 -0.58 -0.0919 -0.1252 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 L24 mock treatment 0.3558 0.0286 0.34 0.2149 -0.04 -0.64 -0.2094 -0.2904 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M01 compound treatment 0.234 -0.0932 -1.11 0.2891 0.0342 0.54 -0.3996 -0.324 2066008 IFLab2_000221 NC(=O)C1(CC2CC3CC(Cl)(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M02 compound treatment 0.334 0.00679 0.08 0.3231 0.0682 1.08 0.8226 0.7577 2068024 IFLab2_000222 O=C(CN1C(=O)/C(=C\c2cccs2)/SC1=S)N(Cc3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M03 compound treatment 1.9326 1.61 19.08 1.9202 1.67 26.45 32.1923 0.9872 3176014 IFLab2_000223 CC[n+]1c(C)scc1c2c(C)oc3cc(O)ccc3c2=O.Cc1ccc(cc1)S(=O)(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M04 compound treatment 0.3935 0.0663 0.79 0.2675 0.0126 0.2 0.6981 0.8591 1459734 IFLab2_000224 CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3cccc(Cl)c3Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M05 compound treatment 0.857 0.53 6.3 0.4444 0.189 3.01 6.5798 0.9429 1703708 IFLab2_000225 COC(=O)C1=C(CCS1)NC(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M06 compound treatment 0.2803 -0.0469 -0.56 0.3108 0.0559 0.89 0.2332 0.2225 1660049 IFLab2_000226 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M07 compound treatment 0.2735 -0.0537 -0.64 0.2822 0.0273 0.43 -0.1452 -0.1882 1590861 IFLab2_000227 CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M08 compound treatment 0.229 -0.0982 -1.17 0.2779 0.023 0.36 -0.5674 -0.464 1277840 IFLab2_000228 O=C1CC(CN1c2ccccc2)c3nc4ccccc4[nH]3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M09 compound treatment 0.2924 -0.0348 -0.41 0.2762 0.0213 0.34 -0.0537 -0.1006 2066904 IFLab2_000229 Brc1cccc(c1)c2nnc3sc(CNCc4ccco4)cn23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M10 compound treatment 0.657 0.33 3.92 0.4327 0.178 2.82 4.7677 0.987 1548974 IFLab2_000230 COc1ccc(NC(c2c(C)[nH]c3ccccc23)c4ccccn4)c(OC)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M11 compound treatment 0.4599 0.133 1.58 0.5359 0.281 4.46 4.2704 0.9023 2067638 IFLab2_000231 CC(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M12 compound treatment 0.2881 -0.0391 -0.46 0.268 0.0131 0.21 -0.182 -0.3575 2068143 IFLab2_000232 O=C(CSc1nnc2sc3ccccc3n12)N4CCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M13 compound treatment 0.275 -0.0522 -0.62 0.2382 -0.0167 -0.27 -0.6267 -0.9284 1147315 IFLab2_000233 CC(C)(C)c1ccccc1OCC(O)CN2CCN(Cc3ccc4OCOc4c3)CC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M14 compound treatment 0.3212 -0.00601 -0.07 0.3028 0.0479 0.76 0.487 0.6378 1709494 IFLab2_000234 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cccs2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M15 compound treatment 0.3427 0.0155 0.18 0.2723 0.0174 0.28 0.3252 0.9807 1361158 IFLab2_000235 O=C(CSC1CCCCC1)N2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M16 compound treatment 0.3785 0.0513 0.61 0.2679 0.013 0.21 0.5766 0.8962 1188701 IFLab2_000236 OC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M17 compound treatment 0.2887 -0.0385 -0.46 0.2637 0.00877 0.14 -0.2252 -0.4707 1472099 IFLab2_000237 Cc1ccc2cccc(OC(=O)c3ccccc3F)c2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M18 compound treatment 0.2662 -0.061 -0.73 0.1677 -0.0872 -1.39 -1.4924 -0.9544 2068311 IFLab2_000238 CSc1nc2ccc3nc(NC(=O)C4=COCCO4)sc3c2s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M19 mock treatment 0.3713 0.0441 0.52 0.2721 0.0172 0.27 0.5633 0.9537 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M20 mock treatment 0.3982 0.071 0.84 0.2782 0.0233 0.37 0.8578 0.9314 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M21 mock treatment 0.3374 0.0102 0.12 0.2757 0.0208 0.33 0.3188 0.9075 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M22 mock treatment 0.3691 0.0419 0.5 0.2733 0.0184 0.29 0.5582 0.9676 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M23 mock treatment 0.3664 0.0392 0.47 0.276 0.0211 0.33 0.5659 0.9868 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 M24 mock treatment 0.3304 0.00319 0.04 0.242 -0.0129 -0.21 -0.1185 -0.5672 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N01 compound treatment 0.2784 -0.0488 -0.58 0.2367 -0.0182 -0.29 -0.615 -0.9485 2068358 IFLab2_000239 N/C(=N\S(=O)(=O)c1ccc(Cl)s1)/c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N02 compound treatment 0.2755 -0.0517 -0.61 0.2495 -0.00543 -0.09 -0.4956 -0.7986 2068940 IFLab2_000240 CC(C)NC(CC(=O)Nc1ccccc1Cl)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N03 compound treatment 0.2905 -0.0367 -0.44 0.2836 0.0287 0.46 0.0134 0.0213 2068363 IFLab2_000241 CCOC(=O)c1ccsc1NC(=O)C2CC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N04 compound treatment 0.2492 -0.078 -0.93 0.2548 -1.35E-4 0.0 -0.6571 -0.7087 2068944 IFLab2_000242 CCOC(=O)CSc1nc2ccccc2c(=O)[nH]1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N05 compound treatment 0.39 0.0628 0.75 0.2809 0.026 0.41 0.8192 0.9609 2068384 IFLab2_000243 CC(=O)Nc1sc2CCCCc2c1CN3CCc4ccccc4C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N06 compound treatment 0.3785 0.0513 0.61 0.2871 0.0322 0.51 0.7922 0.9961 2068946 IFLab2_000244 Clc1cccc(NC2=NC(=O)/C(=C\c3cccs3)/S2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N07 compound treatment 0.2818 -0.0454 -0.54 0.2641 0.00917 0.15 -0.2787 -0.4986 2068622 IFLab2_000245 CCOC(=O)/C(=C\1/Sc2ccccc2N1C)/C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N08 compound treatment 0.891 0.564 6.7 0.5036 0.249 3.95 7.5303 0.9682 2068950 IFLab2_000246 OC(=O)Cn1c2ccc(Cl)cc2c3nc4ccccc4nc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N09 compound treatment 0.2786 -0.0486 -0.58 0.2564 0.00147 0.02 -0.3921 -0.6781 1191156 IFLab2_000247 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)C3CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N10 compound treatment 0.2561 -0.0711 -0.85 0.2243 -0.0306 -0.49 -0.9416 -0.9656 1550348 IFLab2_000248 CCN1CCN(CC1)C(=O)c2cc(nc3ccccc23)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N11 compound treatment 0.3176 -0.00961 -0.11 0.3117 0.0568 0.9 0.5567 0.6126 2068891 IFLab2_000249 CCOC(=O)c1ccc2nc(nc(Cl)c2c1)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N12 compound treatment 0.275 -0.0522 -0.62 0.2366 -0.0183 -0.29 -0.6447 -0.9405 2068951 IFLab2_000250 Cc1cccc(OCCC(=O)O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N13 compound treatment 0.2313 -0.0959 -1.14 0.1622 -0.0927 -1.47 -1.8474 -0.992 2068896 IFLab2_000251 c1sc2nc(nn2c1c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N14 compound treatment 0.3006 -0.0266 -0.32 0.2399 -0.015 -0.24 -0.3925 -0.9904 1052523 IFLab2_000252 Oc1ccccc1c2nnco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N15 compound treatment 0.3518 0.0246 0.29 0.2292 -0.0257 -0.41 -0.0824 -0.164 2068892 IFLab2_000253 COc1ccc(Cn2c(=O)oc3ccccc23)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N16 compound treatment 1.0415 0.714 8.49 0.4026 0.148 2.35 7.6608 0.8699 2068954 IFLab2_000254 Cc1ccc(cc1C)C2=CC(=O)C=CC2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N17 compound treatment 0.358 0.0308 0.37 0.3075 0.0526 0.83 0.849 0.9315 2068897 IFLab2_000255 CCOC(=O)C1=C(C)OC(=C(C#N)C1c2cccnc2)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N18 compound treatment 0.4465 0.119 1.42 0.3059 0.051 0.81 1.5748 0.9647 2069165 IFLab2_000256 CCS(=O)(=O)N1CCN=C1SCc2cccc(F)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N19 mock treatment 0.3609 0.0337 0.4 0.2644 0.00947 0.15 0.3894 0.9105 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N20 mock treatment 0.3419 0.0147 0.17 0.239 -0.0159 -0.25 -0.0555 -0.1806 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N21 mock treatment 0.3796 0.0524 0.62 0.2601 0.00517 0.08 0.4982 0.7934 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N22 mock treatment 0.3513 0.0241 0.29 0.2202 -0.0347 -0.55 -0.1877 -0.302 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N23 mock treatment 0.3003 -0.0269 -0.32 0.229 -0.0259 -0.41 -0.5174 -0.9922 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 N24 mock treatment 0.3038 -0.0234 -0.28 0.2488 -0.00613 -0.1 -0.2656 -0.9011 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O01 compound treatment 0.2783 -0.0489 -0.58 0.2724 0.0175 0.28 -0.2149 -0.3336 2065893 IFLab2_000257 CN(C)C(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O02 compound treatment 1.298 0.971 11.54 0.802 0.547 8.69 14.3017 0.9902 2068041 IFLab2_000258 COc1ccccc1NC(=O)CCCN2C(=O)/C(=C\c3ccco3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O03 compound treatment 0.2228 -0.104 -1.24 0.2292 -0.0257 -0.41 -1.1664 -0.8928 1565369 IFLab2_000259 COc1cc(C)c2c(=O)c(coc2c1)c3csc(C)n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O04 compound treatment 1.0564 0.729 8.67 0.6124 0.357 5.68 10.1421 0.979 1280637 IFLab2_000260 Cc1ccc(NC(=O)CSC2=C(C#N)C(C3=C(CCCC3=O)N2)c4ccc(C)cc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O05 compound treatment 2.0919 1.76 20.97 1.3433 1.09 17.29 27.0521 0.9954 1410281 IFLab2_000261 CCCCC(=O)NC1=C(SCC1)C(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O06 compound treatment 0.2948 -0.0324 -0.39 0.2125 -0.0424 -0.67 -0.7489 -0.9648 2068051 IFLab2_000262 NC(=O)CCn1cnc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O07 compound treatment 0.2494 -0.0778 -0.92 0.232 -0.0229 -0.36 -0.9115 -0.9171 1577132 IFLab2_000263 O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)Nc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O08 compound treatment 0.1873 -0.14 -1.66 0.1743 -0.0806 -1.28 -2.0813 -0.9917 1136508 IFLab2_000264 C(Cn1c(nc2ccccc12)c3ccco3)Oc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O09 compound treatment 0.3049 -0.0223 -0.27 0.2917 0.0368 0.58 0.2254 0.3514 2066948 IFLab2_000265 CC1CCCCN1Cc2cn3c(nnc3s2)c4ccc(Br)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O10 compound treatment 0.5434 0.216 2.57 0.3886 0.134 2.12 3.3178 0.9955 1334590 IFLab2_000266 Cc1cc(NC(c2c(C)[nH]c3ccccc23)c4ccccn4)no1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O11 compound treatment 0.2906 -0.0366 -0.44 0.2321 -0.0228 -0.36 -0.5641 -0.9959 2067684 IFLab2_000267 COc1ccc(NC(=O)CSc2nnc(C)n2c3ccccc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O12 compound treatment 0.2953 -0.0319 -0.38 0.2518 -0.00313 -0.05 -0.3034 -0.7931 1523217 IFLab2_000268 CC(=O)Nc1ccc(OCc2c(C)noc2C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O13 compound treatment 0.2988 -0.0284 -0.34 0.2163 -0.0386 -0.61 -0.6727 -0.9604 1192690 IFLab2_000269 OC(=O)c1cccc(c1)c2ccc(O)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O14 compound treatment 0.1944 -0.133 -1.58 0.1801 -0.0748 -1.19 -1.9565 -0.9902 1725286 IFLab2_000270 C(Nc1nnc(c2cccs2)c3ccccc13)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O15 compound treatment 0.2714 -0.0558 -0.66 0.2192 -0.0357 -0.57 -0.8703 -0.997 1152963 IFLab2_000271 O=C(CSC1CCCCC1)N2CCCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O16 compound treatment 2.1995 1.87 22.25 2.0532 1.8 28.56 35.9288 0.9924 2068167 IFLab2_000272 Oc1ccc(NS(=O)(=O)c2cccs2)cc1c3c(O)ccc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O17 compound treatment 0.3001 -0.0271 -0.32 0.2195 -0.0354 -0.56 -0.6258 -0.965 2067908 IFLab2_000273 CN(C)C(=S)SCN1CCCC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O18 compound treatment 0.2243 -0.103 -1.22 0.2176 -0.0373 -0.59 -1.2841 -0.9447 2068348 IFLab2_000274 COc1cccc2sc(=NC(=O)C3=COCCO3)n(C)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O19 mock treatment 0.3209 -0.00631 -0.08 0.2509 -0.00403 -0.06 -0.0984 -0.9969 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O20 mock treatment 0.2583 -0.0689 -0.82 0.2011 -0.0538 -0.86 -1.1837 -0.9998 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O21 mock treatment 0.3442 0.017 0.2 0.2282 -0.0267 -0.42 -0.1575 -0.335 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O22 mock treatment 0.3112 -0.016 -0.19 0.2503 -0.00463 -0.07 -0.1866 -0.9146 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O23 mock treatment 0.2437 -0.0835 -0.99 0.2495 -0.00543 -0.09 -0.7628 -0.7657 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 O24 mock treatment 0.2638 -0.0634 -0.75 0.2158 -0.0391 -0.62 -0.9724 -0.9954 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P01 compound treatment 0.2748 -0.0524 -0.62 0.2422 -0.0127 -0.2 -0.5835 -0.8909 2068397 IFLab2_000275 O=S(=O)(/N=C(\NC#N)/c1ccccc1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P02 compound treatment 0.3002 -0.027 -0.32 0.2549 -3.48E-5 0.0 -0.2274 -0.7083 2068976 IFLab2_000276 COc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P03 compound treatment 0.2641 -0.0631 -0.75 0.2286 -0.0263 -0.42 -0.8261 -0.962 2068402 IFLab2_000277 CCOC(=O)c1ccsc1NC(=O)CC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P04 compound treatment 0.2793 -0.0479 -0.57 0.2585 0.00357 0.06 -0.3626 -0.6337 2068980 IFLab2_000278 OCCNC(=O)CSc1nc2ccccc2c(=O)[nH]1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P05 compound treatment 0.2339 -0.0933 -1.11 0.2246 -0.0303 -0.48 -1.1248 -0.9303 2068419 IFLab2_000279 Cc1sc(NC(=O)c2ccco2)c(C(N3CCCCC3)c4cccnc4)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P06 compound treatment 0.2374 -0.0898 -1.07 0.2119 -0.043 -0.68 -1.238 -0.9768 2068981 IFLab2_000280 Brc1ccccc1NC2=NC(=O)/C(=C\c3cccs3)/S2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P07 compound treatment 0.1918 -0.135 -1.61 0.1528 -0.102 -1.62 -2.2849 -1.0 2068656 IFLab2_000281 CC(C)CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P08 compound treatment 0.2315 -0.0957 -1.14 0.1953 -0.0596 -0.95 -1.474 -0.9959 2068984 IFLab2_000282 Cc1ccc2oc(=O)n(CCOc3ccccc3)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P09 compound treatment 0.3016 -0.0256 -0.3 0.2565 0.00157 0.02 -0.1977 -0.6472 2068670 IFLab2_000283 Cc1cc(C)nc(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P10 compound treatment 0.2066 -0.121 -1.43 0.2186 -0.0363 -0.58 -1.4216 -0.92 2068985 IFLab2_000284 O=C/1/C(=C/c2cccnc2)/CCCC\C1=C/c3cccnc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P11 compound treatment 0.2336 -0.0936 -1.11 0.2015 -0.0534 -0.85 -1.3868 -0.9911 2068926 IFLab2_000285 O=C(/N=C/1\SC2CS(=O)(=O)CC2N1c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P12 compound treatment 0.245 -0.0822 -0.98 0.2137 -0.0412 -0.65 -1.154 -0.9811 1321283 IFLab2_000286 OC(=O)Cn1c(Cc2ccccc2)nc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P13 compound treatment 0.1719 -0.155 -1.85 0.1669 -0.088 -1.4 -2.2938 -0.9906 2068932 IFLab2_000287 COc1ccc(cc1)c2nc3scc(c4ccccc4)n3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P14 compound treatment 0.2776 -0.0496 -0.59 0.177 -0.0779 -1.24 -1.2922 -0.9425 2068987 IFLab2_000288 C(Sc1nnc(o1)c2ccccc2)c3cn4ccccc4n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P15 compound treatment 0.204 -0.123 -1.46 0.2215 -0.0334 -0.53 -1.4109 -0.9058 2068927 IFLab2_000289 O=c1oc2ccccc2n1CCOc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P16 compound treatment 2.0911 1.76 20.96 2.1067 1.85 29.41 35.6187 0.9862 2068989 IFLab2_000290 Cc1ccc(cc1C)c2cc(O)cc3sc(=O)oc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P17 compound treatment 0.3287 0.00149 0.02 0.2381 -0.0168 -0.27 -0.1766 -0.6589 2068933 IFLab2_000291 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)/C=C/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P18 compound treatment 0.2275 -0.0997 -1.19 0.1831 -0.0718 -1.14 -1.6447 -0.9998 2069191 IFLab2_000292 Fc1ccc(CSC2=NCCN2S(=O)(=O)c3ccc(F)cc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P19 mock treatment 0.2616 -0.0656 -0.78 0.2212 -0.0337 -0.54 -0.9302 -0.9832 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P20 mock treatment 0.2446 -0.0826 -0.98 0.2436 -0.0113 -0.18 -0.8215 -0.823 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P21 mock treatment 0.2392 -0.088 -1.05 0.2231 -0.0318 -0.51 -1.0971 -0.9444 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P22 mock treatment 0.2851 -0.0421 -0.5 0.2378 -0.0171 -0.27 -0.5463 -0.959 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P23 mock treatment 0.2664 -0.0608 -0.72 0.2545 -4.35E-4 -0.01 -0.5159 -0.7138 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.1459 P24 mock treatment 0.2434 -0.0838 -1.0 0.2549 -3.48E-5 0.0 -0.7047 -0.7075 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A01 compound treatment 0.2346 -0.0635 -0.75 0.2223 -0.0377 -0.6 -0.9569 -0.9934 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A02 compound treatment 0.249 -0.0491 -0.58 0.2346 -0.0254 -0.4 -0.6978 -0.9838 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A03 compound treatment 0.3043 0.00621 0.07 0.2498 -0.0102 -0.16 -0.0623 -0.3502 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A04 compound treatment 0.2482 -0.0499 -0.59 0.2251 -0.0349 -0.55 -0.8112 -0.9994 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A05 compound treatment 0.9098 0.612 7.27 0.2827 0.0227 0.36 5.3954 0.7413 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A06 compound treatment 0.2287 -0.0694 -0.82 0.235 -0.025 -0.4 -0.8639 -0.9439 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A07 compound treatment 0.3133 0.0152 0.18 0.2783 0.0183 0.29 0.3334 0.9739 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A08 compound treatment 0.2958 -0.00229 -0.03 0.2472 -0.0128 -0.2 -0.163 -0.7946 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A09 compound treatment 1.9519 1.65 19.65 1.8841 1.62 25.79 32.1369 0.991 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A10 compound treatment 1.8963 1.6 18.99 0.6289 0.369 5.86 17.5733 0.8841 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A11 compound treatment 0.3064 0.00831 0.1 0.2765 0.0165 0.26 0.2552 0.9111 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A12 compound treatment 0.4678 0.17 2.02 0.3196 0.0596 0.95 2.0955 0.9405 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A13 compound treatment 0.3151 0.017 0.2 0.254 -0.006 -0.1 0.0756 0.3382 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A14 compound treatment 0.346 0.0479 0.57 0.2482 -0.0118 -0.19 0.2701 0.4506 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A15 compound treatment 0.3034 0.00531 0.06 0.2594 -6.0E-4 -0.01 0.0379 0.5937 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A16 compound treatment 0.2819 -0.0162 -0.19 0.2463 -0.0137 -0.22 -0.2899 -0.9981 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A17 compound treatment 2.1907 1.89 22.49 1.7653 1.51 23.91 32.8095 0.9995 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A18 compound treatment 0.3347 0.0366 0.44 0.2665 0.0065 0.1 0.3807 0.8512 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A19 compound treatment 0.3298 0.0317 0.38 0.2735 0.0135 0.21 0.4181 0.9643 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A20 compound treatment 0.2291 -0.069 -0.82 0.2058 -0.0542 -0.86 -1.1884 -0.9997 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A21 compound treatment 0.5301 0.232 2.76 0.4845 0.225 3.57 4.4709 0.9919 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A22 compound treatment 0.2715 -0.0266 -0.32 0.2191 -0.0409 -0.65 -0.6827 -0.9452 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A23 mock treatment 0.2794 -0.0187 -0.22 0.2417 -0.0183 -0.29 -0.3626 -0.9912 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 A24 mock treatment 0.2902 -0.00789 -0.09 0.2652 0.0052 0.08 -0.0079 -0.0631 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B01 compound treatment 0.2469 -0.0512 -0.61 0.2766 0.0166 0.26 -0.2437 -0.3676 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B02 compound treatment 0.2887 -0.00939 -0.11 0.2604 4.0E-4 0.01 -0.0744 -0.6658 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B03 compound treatment 0.2045 -0.0936 -1.11 0.1872 -0.0728 -1.16 -1.604 -0.9998 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B04 compound treatment 0.2526 -0.0455 -0.54 0.2735 0.0135 0.21 -0.2306 -0.3966 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B05 compound treatment 0.2495 -0.0486 -0.58 0.2226 -0.0374 -0.59 -0.8283 -0.9999 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B06 compound treatment 0.2353 -0.0628 -0.75 0.1987 -0.0613 -0.97 -1.2161 -0.9914 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B07 compound treatment 0.2769 -0.0212 -0.25 0.2528 -0.0072 -0.11 -0.2589 -0.9362 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B08 compound treatment 0.3345 0.0364 0.43 0.2574 -0.0026 -0.04 0.2768 0.6367 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B09 compound treatment 0.3358 0.0377 0.45 0.2364 -0.0236 -0.37 0.0519 0.0888 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B10 compound treatment 0.3036 0.00551 0.07 0.3 0.04 0.64 0.4955 0.7759 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B11 compound treatment 0.2839 -0.0142 -0.17 0.2321 -0.0279 -0.44 -0.4326 -0.9124 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B12 compound treatment 0.287 -0.0111 -0.13 0.2233 -0.0367 -0.58 -0.5053 -0.8456 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B13 compound treatment 0.3267 0.0286 0.34 0.2935 0.0335 0.53 0.6167 0.9766 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B14 compound treatment 1.1234 0.825 9.81 0.5268 0.267 4.24 9.9317 0.9296 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B15 compound treatment 0.3567 0.0586 0.7 0.3154 0.0554 0.88 1.1147 0.9933 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B16 compound treatment 0.8267 0.529 6.28 0.407 0.147 2.33 6.093 0.9091 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B17 compound treatment 1.4204 1.12 13.34 0.8465 0.587 9.31 16.0179 0.9846 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B18 compound treatment 0.332 0.0339 0.4 0.2858 0.0258 0.41 0.5747 1.0 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B19 compound treatment 0.2794 -0.0187 -0.22 0.2495 -0.0105 -0.17 -0.275 -0.99 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B20 compound treatment 0.4387 0.141 1.67 0.2852 0.0252 0.4 1.4646 0.8524 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B21 compound treatment 0.6405 0.342 4.07 0.2218 -0.0382 -0.61 2.4484 0.5951 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B22 compound treatment 0.2991 0.00101 0.01 0.2424 -0.0176 -0.28 -0.1891 -0.676 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B23 mock treatment 0.2963 -0.00179 -0.02 0.2506 -0.0094 -0.15 -0.1206 -0.7997 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 B24 mock treatment 0.2828 -0.0153 -0.18 0.2603 3.0E-4 0.0 -0.1251 -0.6883 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C01 compound treatment 0.2391 -0.059 -0.7 0.2644 0.0044 0.07 -0.4463 -0.6335 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C02 compound treatment 0.3742 0.0761 0.9 0.2494 -0.0106 -0.17 0.5206 0.5658 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C03 compound treatment 0.3018 0.00371 0.04 0.2371 -0.0229 -0.36 -0.226 -0.6168 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C04 compound treatment 0.2605 -0.0376 -0.45 0.2529 -0.0071 -0.11 -0.3956 -0.8587 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C05 compound treatment 0.2622 -0.0359 -0.43 0.2355 -0.0245 -0.39 -0.5767 -0.999 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C06 compound treatment 0.3236 0.0255 0.3 0.2606 6.0E-4 0.01 0.2211 0.729 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C07 compound treatment 0.2793 -0.0188 -0.22 0.2465 -0.0135 -0.21 -0.3095 -0.9998 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C08 compound treatment 0.2912 -0.00689 -0.08 0.292 0.032 0.51 0.3015 0.5857 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C09 compound treatment 2.3086 2.01 23.89 1.6427 1.38 21.96 32.4234 0.9991 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C10 compound treatment 0.3433 0.0452 0.54 0.3095 0.0495 0.79 0.9358 0.9828 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C11 compound treatment 2.1682 1.87 22.22 1.6501 1.39 22.08 31.3267 1.0 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C12 compound treatment 0.3234 0.0253 0.3 0.2725 0.0125 0.2 0.3531 0.9797 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C13 compound treatment 0.3365 0.0384 0.46 0.2998 0.0398 0.63 0.7698 0.9872 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C14 compound treatment 0.3651 0.067 0.8 0.266 0.006 0.1 0.6305 0.7861 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C15 compound treatment 2.4245 2.13 25.27 2.4688 2.21 35.08 42.6747 0.987 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C16 compound treatment 0.3629 0.0648 0.77 0.3097 0.0497 0.79 1.1028 0.9999 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C17 compound treatment 0.3883 0.0902 1.07 0.3224 0.0624 0.99 1.4589 0.9992 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C18 compound treatment 0.3181 0.02 0.24 0.2697 0.0097 0.15 0.2771 0.9779 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C19 compound treatment 0.3837 0.0856 1.02 0.2712 0.0112 0.18 0.8452 0.8183 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C20 compound treatment 0.2456 -0.0525 -0.62 0.1968 -0.0632 -1.0 -1.1508 -0.9738 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C21 compound treatment 0.698 0.4 4.75 0.6143 0.354 5.63 7.3395 0.9965 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C22 compound treatment 0.2952 -0.00289 -0.03 0.2056 -0.0544 -0.86 -0.6352 -0.7346 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C23 mock treatment 0.3297 0.0316 0.38 0.2738 0.0138 0.22 0.4206 0.9671 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 C24 mock treatment 0.2433 -0.0548 -0.65 0.2776 0.0176 0.28 -0.2627 -0.3708 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D01 compound treatment 0.2158 -0.0823 -0.98 0.1964 -0.0636 -1.01 -1.4057 -0.9999 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D02 compound treatment 0.2691 -0.029 -0.34 0.2491 -0.0109 -0.17 -0.366 -0.9493 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D03 compound treatment 0.2741 -0.024 -0.29 0.2667 0.0067 0.11 -0.1263 -0.4152 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D04 compound treatment 0.2454 -0.0527 -0.63 0.2545 -0.0055 -0.09 -0.5045 -0.798 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D05 compound treatment 0.3319 0.0338 0.4 0.2472 -0.0128 -0.2 0.1404 0.3118 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D06 compound treatment 0.3073 0.00921 0.11 0.254 -0.006 -0.1 0.01 0.0691 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D07 compound treatment 0.2638 -0.0343 -0.41 0.2653 0.0053 0.08 -0.2286 -0.5494 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D08 compound treatment 1.3462 1.05 12.46 0.884 0.624 9.91 15.8155 0.9936 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D09 compound treatment 0.3189 0.0208 0.25 0.2547 -0.0053 -0.08 0.1154 0.4416 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D10 compound treatment 0.2689 -0.0292 -0.35 0.283 0.023 0.37 0.013 0.0259 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D11 compound treatment 1.32 1.02 12.14 0.6368 0.377 5.98 12.8192 0.9468 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D12 compound treatment 0.2624 -0.0357 -0.42 0.2349 -0.0251 -0.4 -0.5818 -0.9995 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D13 compound treatment 1.385 1.09 12.92 0.9065 0.646 10.27 16.3942 0.9935 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D14 compound treatment 0.2724 -0.0257 -0.31 0.2473 -0.0127 -0.2 -0.3585 -0.9798 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D15 compound treatment 0.3348 0.0367 0.44 0.2371 -0.0229 -0.36 0.0513 0.0904 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D16 compound treatment 0.2552 -0.0429 -0.51 0.256 -0.004 -0.06 -0.4053 -0.7891 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D17 compound treatment 0.3565 0.0584 0.69 0.2723 0.0123 0.2 0.629 0.8722 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D18 compound treatment 0.5808 0.283 3.36 0.4434 0.183 2.91 4.4354 0.9975 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D19 compound treatment 0.342 0.0439 0.52 0.2904 0.0304 0.48 0.7104 0.9992 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D20 compound treatment 1.7834 1.49 17.65 0.8749 0.615 9.77 19.3872 0.961 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D21 compound treatment 0.5882 0.29 3.45 0.474 0.214 3.4 4.8412 1.0 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D22 compound treatment 0.1753 -0.123 -1.46 0.1842 -0.0758 -1.2 -1.8831 -0.9954 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D23 mock treatment 0.3533 0.0552 0.66 0.2496 -0.0104 -0.17 0.3472 0.5131 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 D24 mock treatment 0.2476 -0.0505 -0.6 0.2847 0.0247 0.39 -0.1469 -0.2049 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E01 compound treatment 0.2723 -0.0258 -0.31 0.2423 -0.0177 -0.28 -0.4155 -0.9991 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E02 compound treatment 1.4357 1.14 13.52 1.4337 1.17 18.64 22.7409 0.9876 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E03 compound treatment 2.0118 1.71 20.37 1.9505 1.69 26.85 33.386 0.9907 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E04 compound treatment 0.3534 0.0553 0.66 0.2893 0.0293 0.47 0.7939 0.9857 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E05 compound treatment 0.3219 0.0238 0.28 0.2865 0.0265 0.42 0.4977 0.9813 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E06 compound treatment 0.357 0.0589 0.7 0.308 0.048 0.76 1.0341 0.9991 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E07 compound treatment 0.2982 1.13E-4 0.0 0.2917 0.0317 0.5 0.3569 0.709 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E08 compound treatment 0.7276 0.43 5.1 0.4737 0.214 3.39 6.0093 0.9803 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E09 compound treatment 1.6801 1.38 16.42 1.226 0.966 15.34 22.4622 0.9994 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E10 compound treatment 0.4063 0.108 1.29 0.2599 -1.0E-4 0.0 0.9082 0.7062 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E11 compound treatment 0.3583 0.0602 0.72 0.2771 0.0171 0.27 0.698 0.912 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E12 compound treatment 0.6846 0.387 4.59 0.3931 0.133 2.11 4.7428 0.938 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E13 compound treatment 0.3507 0.0526 0.63 0.3003 0.0403 0.64 0.8947 0.9999 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E14 compound treatment 0.3296 0.0315 0.37 0.2608 8.0E-4 0.01 0.2738 0.7307 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E15 compound treatment 0.3314 0.0333 0.4 0.3223 0.0623 0.99 0.9796 0.9192 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E16 compound treatment 0.6355 0.337 4.01 0.6766 0.417 6.62 7.514 0.9712 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E17 compound treatment 0.3348 0.0367 0.44 0.2996 0.0396 0.63 0.7532 0.984 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E18 compound treatment 0.3652 0.0671 0.8 0.3557 0.0957 1.52 1.6387 0.9547 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E19 compound treatment 0.3122 0.0141 0.17 0.2872 0.0272 0.43 0.4241 0.9151 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E20 compound treatment 0.2922 -0.00589 -0.07 0.2609 9.0E-4 0.01 -0.0394 -0.5513 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E21 compound treatment 2.0237 1.73 20.51 1.9488 1.69 26.82 33.4669 0.9912 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E22 compound treatment 0.4357 0.138 1.64 0.3859 0.126 2.0 2.5703 0.995 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E23 mock treatment 0.275 -0.0231 -0.27 0.2919 0.0319 0.51 0.1642 0.285 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 E24 mock treatment 0.3516 0.0535 0.64 0.2976 0.0376 0.6 0.8719 0.9995 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F01 compound treatment 0.3449 0.0468 0.56 0.3225 0.0625 0.99 1.0953 0.9625 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F02 compound treatment 0.239 -0.0591 -0.7 0.2315 -0.0285 -0.45 -0.8166 -0.9774 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F03 compound treatment 1.8001 1.5 17.85 1.227 0.967 15.36 23.4818 0.9972 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F04 compound treatment 0.3165 0.0184 0.22 0.2717 0.0117 0.19 0.2861 0.9967 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F05 compound treatment 0.3606 0.0625 0.74 0.2644 0.0044 0.07 0.5747 0.7702 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F06 compound treatment 0.4332 0.135 1.61 0.319 0.059 0.94 1.798 0.9671 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F07 compound treatment 1.6812 1.38 16.44 1.4619 1.2 19.09 25.1206 0.9972 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F08 compound treatment 0.2635 -0.0346 -0.41 0.2576 -0.0024 -0.04 -0.3176 -0.7694 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F09 compound treatment 0.2385 -0.0596 -0.71 0.2457 -0.0143 -0.23 -0.6613 -0.8893 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F10 compound treatment 0.3907 0.0926 1.1 0.2866 0.0266 0.42 1.077 0.9135 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F11 compound treatment 0.2558 -0.0423 -0.5 0.245 -0.015 -0.24 -0.5238 -0.9418 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F12 compound treatment 0.2934 -0.00469 -0.06 0.2117 -0.0483 -0.77 -0.5818 -0.7565 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F13 compound treatment 0.3778 0.0797 0.95 0.3257 0.0657 1.04 1.4077 0.9988 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F14 compound treatment 0.9845 0.686 8.16 0.5946 0.335 5.31 9.5259 0.9784 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F15 compound treatment 0.3177 0.0196 0.23 0.2946 0.0346 0.55 0.5534 0.9271 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F16 compound treatment 0.4215 0.123 1.47 0.3118 0.0518 0.82 1.6188 0.9626 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F17 compound treatment 1.1309 0.833 9.9 0.3515 0.0915 1.45 8.0261 0.8023 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F18 compound treatment 0.3112 0.0131 0.16 0.3154 0.0554 0.88 0.7324 0.8196 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F19 compound treatment 0.8746 0.577 6.85 0.6616 0.402 6.38 9.3548 0.9994 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F20 compound treatment 0.3169 0.0188 0.22 0.2723 0.0123 0.2 0.2962 0.9977 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F21 compound treatment 0.4567 0.159 1.88 0.2994 0.0394 0.63 1.7754 0.8939 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F22 compound treatment 0.2644 -0.0337 -0.4 0.2861 0.0261 0.41 0.01 0.0174 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F23 mock treatment 0.3427 0.0446 0.53 0.2898 0.0298 0.47 0.7096 0.9984 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 F24 mock treatment 0.2912 -0.00689 -0.08 0.238 -0.022 -0.35 -0.3049 -0.8497 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G01 compound treatment 0.7113 0.413 4.91 0.4922 0.232 3.69 6.0801 0.99 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G02 compound treatment 0.2934 -0.00469 -0.06 0.2449 -0.0151 -0.24 -0.209 -0.8488 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G03 compound treatment 0.303 0.00491 0.06 0.2438 -0.0162 -0.26 -0.1406 -0.5331 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G04 compound treatment 0.2583 -0.0398 -0.47 0.26 0.0 0.0 -0.3344 -0.7071 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G05 compound treatment 0.8316 0.534 6.34 1.0824 0.822 13.06 13.7192 0.9449 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G06 compound treatment 0.3816 0.0835 0.99 0.3076 0.0476 0.76 1.2364 0.991 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G07 compound treatment 1.2321 0.934 11.1 0.7448 0.485 7.7 13.2934 0.984 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G08 compound treatment 1.449 1.15 13.68 1.5585 1.3 20.62 24.2542 0.9801 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G09 compound treatment 0.3315 0.0334 0.4 0.2885 0.0285 0.45 0.6008 0.9979 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G10 compound treatment 0.4051 0.107 1.27 0.3039 0.0439 0.7 1.3923 0.96 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G11 compound treatment 2.4644 2.17 25.74 2.3675 2.11 33.47 41.8724 0.9916 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G12 compound treatment 1.9777 1.68 19.96 1.0152 0.755 11.99 22.5957 0.9703 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G13 compound treatment 0.3272 0.0291 0.35 0.281 0.021 0.33 0.4805 0.9998 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G14 compound treatment 0.5546 0.257 3.05 0.3168 0.0568 0.9 2.7935 0.8787 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G15 compound treatment 0.2676 -0.0305 -0.36 0.2549 -0.0051 -0.08 -0.3135 -0.8443 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G16 compound treatment 0.256 -0.0421 -0.5 0.2143 -0.0457 -0.73 -0.8669 -0.9835 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G17 compound treatment 1.3736 1.08 12.78 1.5206 1.26 20.02 23.195 0.9765 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G18 compound treatment 2.3865 2.09 24.82 1.9699 1.71 27.16 36.7526 0.999 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G19 compound treatment 1.9636 1.67 19.79 2.0749 1.81 28.82 34.378 0.9832 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G20 compound treatment 0.3211 0.023 0.27 0.3048 0.0448 0.71 0.6965 0.9137 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G21 compound treatment 0.3675 0.0694 0.82 0.3072 0.0472 0.75 1.1134 0.9989 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G22 compound treatment 0.4119 0.114 1.35 0.2967 0.0367 0.58 1.3686 0.9292 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G23 mock treatment 0.2849 -0.0132 -0.16 0.2336 -0.0264 -0.42 -0.4073 -0.9099 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 G24 mock treatment 0.2917 -0.00639 -0.08 0.2575 -0.0025 -0.04 -0.0818 -0.9543 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H01 compound treatment 0.2617 -0.0364 -0.43 0.279 0.019 0.3 -0.0924 -0.1752 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H02 compound treatment 0.4369 0.139 1.65 0.4175 0.158 2.5 2.9353 0.9796 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H03 compound treatment 0.5648 0.267 3.17 0.409 0.149 2.37 3.9146 0.9896 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H04 compound treatment 0.3412 0.0431 0.51 0.2747 0.0147 0.23 0.5274 0.9367 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H05 compound treatment 0.4168 0.119 1.41 0.2912 0.0312 0.5 1.348 0.9015 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H06 compound treatment 0.2274 -0.0707 -0.84 0.1877 -0.0723 -1.15 -1.406 -0.9882 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H07 compound treatment 0.5368 0.239 2.84 0.4037 0.144 2.28 3.6198 0.9942 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H08 compound treatment 0.2717 -0.0264 -0.31 0.2275 -0.0325 -0.52 -0.5867 -0.9715 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H09 compound treatment 0.3131 0.015 0.18 0.2959 0.0359 0.57 0.5293 0.886 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H10 compound treatment 1.835 1.54 18.27 1.0269 0.767 12.18 21.5279 0.9806 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H11 compound treatment 0.3194 0.0213 0.25 0.2616 0.0016 0.03 0.1971 0.7742 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H12 compound treatment 0.3884 0.0903 1.07 0.2568 -0.0032 -0.05 0.723 0.6729 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H13 compound treatment 1.1439 0.846 10.05 0.8554 0.595 9.46 13.7943 0.9995 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H14 compound treatment 0.3106 0.0125 0.15 0.2763 0.0163 0.26 0.2882 0.9654 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H15 compound treatment 1.7374 1.44 17.11 1.7288 1.47 23.33 28.5903 0.9884 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H16 compound treatment 0.9238 0.626 7.44 0.381 0.121 1.92 6.617 0.8615 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H17 compound treatment 2.2496 1.95 23.19 2.0447 1.78 28.34 36.4422 0.995 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H18 compound treatment 0.5207 0.223 2.65 0.3691 0.109 1.73 3.0959 0.9789 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H19 compound treatment 2.4836 2.19 25.97 2.1256 1.87 29.63 39.3171 0.9978 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H20 compound treatment 0.3356 0.0375 0.45 0.2735 0.0135 0.21 0.4668 0.9437 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H21 compound treatment 1.1358 0.838 9.96 0.4982 0.238 3.78 9.7147 0.9122 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H22 compound treatment 0.3398 0.0417 0.5 0.2817 0.0217 0.34 0.5942 0.9842 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H23 mock treatment 0.2268 -0.0713 -0.85 0.2234 -0.0366 -0.58 -1.0101 -0.9831 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 H24 mock treatment 0.2598 -0.0383 -0.46 0.2055 -0.0545 -0.87 -0.9338 -0.9549 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I01 compound treatment 0.2874 -0.0107 -0.13 0.2684 0.0084 0.13 0.0045 0.0246 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I02 compound treatment 0.3378 0.0397 0.47 0.3186 0.0586 0.93 0.9918 0.9505 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I03 compound treatment 0.3018 0.00371 0.04 0.2853 0.0253 0.4 0.3153 0.7801 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I04 compound treatment 0.2905 -0.00759 -0.09 0.2046 -0.0554 -0.88 -0.6859 -0.7755 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I05 compound treatment 0.2784 -0.0197 -0.23 0.2745 0.0145 0.23 -0.0026 -0.0079 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I06 compound treatment 0.3102 0.0121 0.14 0.2538 -0.0062 -0.1 0.0322 0.1844 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I07 compound treatment 0.3159 0.0178 0.21 0.2578 -0.0022 -0.03 0.125 0.5825 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I08 compound treatment 0.3754 0.0773 0.92 0.2744 0.0144 0.23 0.8114 0.857 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I09 compound treatment 1.3688 1.07 12.72 0.4471 0.187 2.97 11.0988 0.8494 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I10 compound treatment 0.4685 0.17 2.03 0.3391 0.0791 1.26 2.3204 0.9736 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I11 compound treatment 0.4856 0.188 2.23 0.3399 0.0799 1.27 2.4731 0.9644 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I12 compound treatment 0.4524 0.154 1.83 0.3431 0.0831 1.32 2.23 0.987 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I13 compound treatment 0.2672 -0.0309 -0.37 0.2356 -0.0244 -0.39 -0.5336 -0.9996 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I14 compound treatment 0.478 0.18 2.14 0.3153 0.0553 0.88 2.1329 0.9228 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I15 compound treatment 0.2917 -0.00639 -0.08 0.2454 -0.0146 -0.23 -0.2176 -0.892 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I16 compound treatment 0.3387 0.0406 0.48 0.2525 -0.0075 -0.12 0.2571 0.5171 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I17 compound treatment 0.8401 0.542 6.44 0.3776 0.118 1.87 5.8754 0.8761 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I18 compound treatment 0.3294 0.0313 0.37 0.279 0.019 0.3 0.4765 0.9946 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I19 compound treatment 0.3898 0.0917 1.09 0.307 0.047 0.75 1.2985 0.983 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I20 compound treatment 0.3273 0.0292 0.35 0.2803 0.0203 0.32 0.4735 0.9993 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I21 compound treatment 0.3536 0.0555 0.66 0.2495 -0.0105 -0.17 0.3486 0.5123 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I22 compound treatment 0.583 0.285 3.39 0.3542 0.0942 1.5 3.4521 0.9326 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I23 mock treatment 0.3541 0.056 0.67 0.2771 0.0171 0.27 0.6627 0.9218 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 I24 mock treatment 0.354 0.0559 0.66 0.2957 0.0357 0.57 0.8708 0.9969 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J01 compound treatment 0.3753 0.0772 0.92 0.3636 0.104 1.65 1.8123 0.962 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J02 compound treatment 0.6193 0.321 3.82 0.4527 0.193 3.06 4.8634 0.994 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J03 compound treatment 0.3613 0.0632 0.75 0.3192 0.0592 0.94 1.196 0.9938 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J04 compound treatment 0.1736 -0.124 -1.48 0.1629 -0.0971 -1.54 -2.1366 -0.9998 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J05 compound treatment 0.3692 0.0711 0.85 0.312 0.052 0.83 1.1816 0.9999 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J06 compound treatment 0.3168 0.0187 0.22 0.2497 -0.0103 -0.16 0.0416 0.1506 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J07 compound treatment 0.3667 0.0686 0.82 0.2641 0.0041 0.07 0.6226 0.7612 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J08 compound treatment 0.2392 -0.0589 -0.7 0.2306 -0.0294 -0.47 -0.825 -0.9807 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J09 compound treatment 0.3222 0.0241 0.29 0.2712 0.0112 0.18 0.3284 0.9737 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J10 compound treatment 0.3378 0.0397 0.47 0.2678 0.0078 0.12 0.4213 0.8635 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J11 compound treatment 0.4063 0.108 1.29 0.2756 0.0156 0.25 1.0845 0.8281 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J12 compound treatment 1.9764 1.68 19.95 1.8585 1.6 25.39 32.0553 0.9929 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J13 compound treatment 2.1792 1.88 22.36 1.8996 1.64 26.04 34.2211 0.9971 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J14 compound treatment 0.3063 0.00821 0.1 0.2884 0.0284 0.45 0.388 0.8407 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J15 compound treatment 2.3078 2.01 23.88 2.1435 1.88 29.91 38.0408 0.9938 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J16 compound treatment 0.3595 0.0614 0.73 0.2469 -0.0131 -0.21 0.369 0.4862 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J17 compound treatment 0.182 -0.116 -1.38 0.1977 -0.0623 -0.99 -1.6752 -0.9867 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J18 compound treatment 0.3317 0.0336 0.4 0.2645 0.0045 0.07 0.333 0.8206 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J19 compound treatment 0.3703 0.0722 0.86 0.2763 0.0163 0.26 0.7899 0.8812 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J20 compound treatment 0.3484 0.0503 0.6 0.2724 0.0124 0.2 0.5621 0.8928 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J21 compound treatment 0.3756 0.0775 0.92 0.2885 0.0285 0.45 0.9714 0.9465 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J22 compound treatment 2.0634 1.77 20.98 1.9616 1.7 27.03 33.9442 0.9922 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J23 mock treatment 0.3371 0.039 0.46 0.2749 0.0149 0.24 0.4952 0.9513 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 J24 mock treatment 0.3129 0.0148 0.18 0.2388 -0.0212 -0.34 -0.1136 -0.299 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K01 compound treatment 0.2797 -0.0184 -0.22 0.2719 0.0119 0.19 -0.0209 -0.0723 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K02 compound treatment 0.304 0.00591 0.07 0.2903 0.0303 0.48 0.39 0.8019 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K03 compound treatment 0.2641 -0.034 -0.4 0.2697 0.0097 0.15 -0.1767 -0.4087 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K04 compound treatment 0.2761 -0.022 -0.26 0.2909 0.0309 0.49 0.1622 0.2918 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K05 compound treatment 0.2878 -0.0103 -0.12 0.2556 -0.0044 -0.07 -0.1359 -0.9648 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K06 compound treatment 0.2384 -0.0597 -0.71 0.268 0.008 0.13 -0.4117 -0.5714 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K07 compound treatment 0.3229 0.0248 0.29 0.2582 -0.0018 -0.03 0.1883 0.6356 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K08 compound treatment 0.2928 -0.00529 -0.06 0.3185 0.0585 0.93 0.6125 0.6578 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K09 compound treatment 0.3297 0.0316 0.38 0.3033 0.0433 0.69 0.7519 0.9595 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K10 compound treatment 1.2031 0.905 10.76 0.9289 0.669 10.62 15.1172 1.0 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K11 compound treatment 1.6753 1.38 16.37 0.6853 0.425 6.75 16.3496 0.9234 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K12 compound treatment 0.4165 0.118 1.41 0.3318 0.0718 1.14 1.8014 0.9946 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K13 compound treatment 0.4664 0.168 2.0 0.3315 0.0715 1.14 2.2174 0.964 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K14 compound treatment 0.4801 0.182 2.16 0.3154 0.0554 0.88 2.1517 0.9214 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K15 compound treatment 0.3636 0.0655 0.78 0.2515 -0.0085 -0.13 0.4551 0.5759 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K16 compound treatment 0.3943 0.0962 1.14 0.3408 0.0808 1.28 1.7159 0.9983 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K17 compound treatment 1.6979 1.4 16.64 1.1756 0.916 14.54 22.0457 0.9978 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K18 compound treatment 0.2599 -0.0382 -0.45 0.2651 0.0051 0.08 -0.2636 -0.5719 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K19 compound treatment 0.2753 -0.0228 -0.27 0.2192 -0.0408 -0.65 -0.6497 -0.9251 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K20 compound treatment 0.3483 0.0502 0.6 0.3058 0.0458 0.73 0.9363 0.9952 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K21 compound treatment 0.2464 -0.0517 -0.61 0.2244 -0.0356 -0.57 -0.8342 -0.9991 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K22 compound treatment 0.514 0.216 2.57 0.4153 0.155 2.47 3.5585 0.9998 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K23 mock treatment 0.2508 -0.0473 -0.56 0.2906 0.0306 0.49 -0.0537 -0.0723 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 K24 mock treatment 0.3714 0.0733 0.87 0.2463 -0.0137 -0.22 0.4622 0.5147 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L01 compound treatment 0.2854 -0.0127 -0.15 0.2933 0.0333 0.53 0.2674 0.4861 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L02 compound treatment 0.421 0.123 1.46 0.3232 0.0632 1.0 1.7426 0.9832 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L03 compound treatment 0.3092 0.0111 0.13 0.276 0.016 0.25 0.2731 0.9535 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L04 compound treatment 0.5082 0.21 2.5 0.3092 0.0492 0.78 2.3182 0.886 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L05 compound treatment 0.3153 0.0172 0.2 0.2935 0.0335 0.53 0.5209 0.9138 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L06 compound treatment 0.294 -0.00409 -0.05 0.2386 -0.0214 -0.34 -0.2747 -0.8 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L07 compound treatment 0.3214 0.0233 0.28 0.2679 0.0079 0.13 0.2846 0.9358 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L08 compound treatment 0.2605 -0.0376 -0.45 0.2247 -0.0353 -0.56 -0.7123 -0.9937 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L09 compound treatment 0.359 0.0609 0.72 0.2657 0.0057 0.09 0.5759 0.7894 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L10 compound treatment 0.8459 0.548 6.51 0.3776 0.118 1.87 5.9242 0.8747 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L11 compound treatment 1.6071 1.31 15.56 0.9513 0.691 10.98 18.7637 0.9854 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L12 compound treatment 1.7942 1.5 17.78 1.423 1.16 18.47 25.6334 0.9998 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L13 compound treatment 0.2849 -0.0132 -0.16 0.2835 0.0235 0.37 0.1531 0.3782 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L14 compound treatment 1.2937 0.996 11.83 0.6747 0.415 6.59 13.0238 0.9618 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L15 compound treatment 0.423 0.125 1.48 0.3257 0.0657 1.04 1.7875 0.9851 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L16 compound treatment 1.4741 1.18 13.98 0.7942 0.534 8.48 15.8818 0.9714 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L17 compound treatment 0.2908 -0.00729 -0.09 0.267 0.007 0.11 0.0174 0.1233 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L18 compound treatment 1.4913 1.19 14.18 0.8264 0.566 9.0 16.3879 0.9759 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L19 compound treatment 0.3498 0.0517 0.61 0.2905 0.0305 0.48 0.7771 0.9931 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L20 compound treatment 0.2964 -0.00169 -0.02 0.2769 0.0169 0.27 0.1756 0.6525 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L21 compound treatment 0.4502 0.152 1.81 0.2667 0.0067 0.11 1.3535 0.7474 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L22 compound treatment 0.3906 0.0925 1.1 0.2999 0.0399 0.63 1.2255 0.9657 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L23 mock treatment 0.309 0.0109 0.13 0.2819 0.0219 0.35 0.3376 0.9096 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 L24 mock treatment 0.3378 0.0397 0.47 0.2515 -0.0085 -0.13 0.2383 0.4854 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M01 compound treatment 1.6306 1.33 15.84 1.8201 1.56 24.78 28.7181 0.9766 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M02 compound treatment 0.2923 -0.00579 -0.07 0.2817 0.0217 0.34 0.1951 0.555 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M03 compound treatment 0.9919 0.694 8.25 0.928 0.668 10.61 13.3323 0.9922 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M04 compound treatment 0.2763 -0.0218 -0.26 0.261 0.001 0.02 -0.1719 -0.6625 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M05 compound treatment 0.2923 -0.00579 -0.07 0.272 0.012 0.19 0.0861 0.4251 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M06 compound treatment 2.3559 2.06 24.46 2.2576 2.0 31.73 39.7264 0.9917 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M07 compound treatment 0.341 0.0429 0.51 0.2801 0.0201 0.32 0.5863 0.9745 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M08 compound treatment 0.2914 -0.00669 -0.08 0.2545 -0.0055 -0.09 -0.118 -0.9989 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M09 compound treatment 2.2608 1.96 23.33 2.2692 2.01 31.91 39.0575 0.9881 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M10 compound treatment 0.3502 0.0521 0.62 0.286 0.026 0.41 0.7299 0.9806 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M11 compound treatment 0.3556 0.0575 0.68 0.3039 0.0439 0.7 0.9763 1.0 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M12 compound treatment 0.3543 0.0562 0.67 0.2957 0.0357 0.57 0.8733 0.9967 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M13 compound treatment 0.2034 -0.0947 -1.13 0.163 -0.097 -1.54 -1.885 -0.9881 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M14 compound treatment 0.3445 0.0464 0.55 0.2931 0.0331 0.53 0.7617 0.9997 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M15 compound treatment 0.3043 0.00621 0.07 0.2794 0.0194 0.31 0.2701 0.8524 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M16 compound treatment 1.7402 1.44 17.14 0.9494 0.689 10.95 19.8609 0.9766 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M17 compound treatment 0.2938 -0.00429 -0.05 0.2679 0.0079 0.13 0.0527 0.3891 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M18 compound treatment 0.1976 -0.1 -1.19 0.2055 -0.0545 -0.87 -1.4565 -0.9875 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M19 compound treatment 0.3335 0.0354 0.42 0.3033 0.0433 0.69 0.7839 0.9722 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M20 compound treatment 0.258 -0.0401 -0.48 0.2051 -0.0549 -0.87 -0.9534 -0.9596 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M21 compound treatment 2.107 1.81 21.5 1.5836 1.32 21.02 30.0655 0.9999 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M22 compound treatment 0.3881 0.09 1.07 0.2802 0.0202 0.32 0.9833 0.8804 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M23 mock treatment 0.3131 0.015 0.18 0.239 -0.021 -0.33 -0.1097 -0.29 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 M24 mock treatment 0.331 0.0329 0.39 0.2618 0.0018 0.03 0.2968 0.7568 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N01 compound treatment 0.2472 -0.0509 -0.6 0.2709 0.0109 0.17 -0.3052 -0.4852 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N02 compound treatment 0.2567 -0.0414 -0.49 0.239 -0.021 -0.33 -0.5836 -0.9821 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N03 compound treatment 0.2963 -0.00179 -0.02 0.3046 0.0446 0.71 0.4859 0.6856 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N04 compound treatment 0.2021 -0.096 -1.14 0.3757 0.116 1.84 0.4927 0.2278 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N05 compound treatment 0.285 -0.0131 -0.16 0.2426 -0.0174 -0.28 -0.3054 -0.963 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N06 compound treatment 0.314 0.0159 0.19 0.2583 -0.0017 -0.03 0.1146 0.6001 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N07 compound treatment 0.2776 -0.0205 -0.24 0.2566 -0.0034 -0.05 -0.2103 -0.8434 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N08 compound treatment 0.2816 -0.0165 -0.2 0.2532 -0.0068 -0.11 -0.2149 -0.9606 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N09 compound treatment 0.2211 -0.077 -0.91 0.2243 -0.0357 -0.57 -1.0479 -0.9735 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N10 compound treatment 0.1423 -0.156 -1.85 0.1328 -0.127 -2.02 -2.7376 -0.9991 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N11 compound treatment 0.3477 0.0496 0.59 0.2605 5.0E-4 0.01 0.4225 0.7166 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N12 compound treatment 1.3042 1.01 11.96 0.5652 0.305 4.85 11.8823 0.921 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N13 compound treatment 0.3198 0.0217 0.26 0.3137 0.0537 0.85 0.7855 0.8816 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N14 compound treatment 0.3827 0.0846 1.01 0.3114 0.0514 0.82 1.2883 0.9947 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N15 compound treatment 0.3187 0.0206 0.24 0.2076 -0.0524 -0.83 -0.4153 -0.4787 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N16 compound treatment 0.4446 0.147 1.74 0.3291 0.0691 1.1 2.0072 0.9752 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N17 compound treatment 0.266 -0.0321 -0.38 0.2264 -0.0336 -0.53 -0.647 -0.9864 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N18 compound treatment 0.3395 0.0414 0.49 0.2818 0.0218 0.35 0.5928 0.9852 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N19 compound treatment 0.4124 0.114 1.36 0.3221 0.0621 0.99 1.658 0.9876 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N20 compound treatment 0.3013 0.00321 0.04 0.2493 -0.0107 -0.17 -0.0932 -0.5349 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N21 compound treatment 0.4103 0.112 1.33 0.336 0.076 1.21 1.7965 0.9988 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N22 compound treatment 0.2791 -0.019 -0.23 0.2347 -0.0253 -0.4 -0.4437 -0.9628 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N23 mock treatment 0.289 -0.00909 -0.11 0.2606 6.0E-4 0.01 -0.0696 -0.6422 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 N24 mock treatment 0.2824 -0.0157 -0.19 0.2445 -0.0155 -0.25 -0.3059 -0.9906 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O01 compound treatment 0.6877 0.39 4.63 0.9752 0.715 11.36 11.306 0.9217 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O02 compound treatment 0.2248 -0.0733 -0.87 0.2121 -0.0479 -0.76 -1.1538 -0.9977 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O03 compound treatment 0.2457 -0.0524 -0.62 0.2194 -0.0406 -0.64 -0.8962 -0.9998 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O04 compound treatment 0.2451 -0.053 -0.63 0.0519 -0.208 -3.31 -2.7823 -0.827 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O05 compound treatment 0.2538 -0.0443 -0.53 0.2445 -0.0155 -0.25 -0.5462 -0.9401 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O06 compound treatment 0.2424 -0.0557 -0.66 0.2201 -0.0399 -0.63 -0.9161 -0.9998 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O07 compound treatment 0.1593 -0.139 -1.65 0.1698 -0.0902 -1.43 -2.1793 -0.9975 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O08 compound treatment 0.247 -0.0511 -0.61 0.2417 -0.0183 -0.29 -0.6348 -0.9431 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O09 compound treatment 0.2928 -0.00529 -0.06 0.2858 0.0258 0.41 0.2453 0.5918 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O10 compound treatment 0.29 -0.00809 -0.1 0.2884 0.0284 0.45 0.251 0.5442 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O11 compound treatment 0.3041 0.00601 0.07 0.2621 0.0021 0.03 0.0741 0.9398 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O12 compound treatment 0.2815 -0.0166 -0.2 0.2354 -0.0246 -0.39 -0.4157 -0.9498 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O13 compound treatment 0.1979 -0.1 -1.19 0.1837 -0.0763 -1.21 -1.6988 -1.0 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O14 compound treatment 0.2282 -0.0699 -0.83 0.2688 0.0088 0.14 -0.4885 -0.58 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O15 compound treatment 1.7962 1.5 17.8 1.5953 1.34 21.21 27.5852 0.9962 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O16 compound treatment 0.4878 0.19 2.25 0.3832 0.123 1.96 2.9778 0.9975 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O17 compound treatment 0.2169 -0.0812 -0.96 0.1903 -0.0697 -1.11 -1.465 -0.9977 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O18 compound treatment 0.2639 -0.0342 -0.41 0.245 -0.015 -0.24 -0.4557 -0.9676 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O19 compound treatment 0.4893 0.191 2.27 0.3432 0.0832 1.32 2.5412 0.9667 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O20 compound treatment 0.253 -0.0451 -0.54 0.2512 -0.0088 -0.14 -0.4777 -0.8627 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O21 compound treatment 0.2049 -0.0932 -1.11 0.1769 -0.0831 -1.32 -1.7163 -0.9962 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O22 compound treatment 0.2788 -0.0193 -0.23 0.2537 -0.0063 -0.1 -0.2328 -0.9309 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O23 mock treatment 0.3052 0.00711 0.08 0.277 0.017 0.27 0.2507 0.8861 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 O24 mock treatment 0.2726 -0.0255 -0.3 0.2645 0.0045 0.07 -0.1636 -0.5258 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P01 compound treatment 0.222 -0.0761 -0.9 0.2288 -0.0312 -0.5 -0.9898 -0.9599 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P02 compound treatment 0.21 -0.0881 -1.05 0.2469 -0.0131 -0.21 -0.8874 -0.8314 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P03 compound treatment 0.1943 -0.104 -1.23 0.2132 -0.0468 -0.74 -1.3978 -0.9706 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P04 compound treatment 0.2182 -0.0799 -0.95 0.2083 -0.0517 -0.82 -1.2519 -0.9974 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P05 compound treatment 0.2032 -0.0949 -1.13 0.178 -0.082 -1.3 -1.7183 -0.9974 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P06 compound treatment 0.2164 -0.0817 -0.97 0.2515 -0.0085 -0.13 -0.7819 -0.7978 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P07 compound treatment 0.2479 -0.0502 -0.6 0.2495 -0.0105 -0.17 -0.5397 -0.8714 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P08 compound treatment 0.2326 -0.0655 -0.78 0.2127 -0.0473 -0.75 -1.0815 -0.9998 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P09 compound treatment 0.2564 -0.0417 -0.5 0.2586 -0.0014 -0.02 -0.366 -0.7381 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P10 compound treatment 0.2922 -0.00589 -0.07 0.2579 -0.0021 -0.03 -0.0731 -0.9426 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P11 compound treatment 0.264 -0.0341 -0.41 0.2331 -0.0269 -0.43 -0.5885 -0.9996 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P12 compound treatment 0.2064 -0.0917 -1.09 0.2219 -0.0381 -0.61 -1.1984 -0.9615 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P13 compound treatment 0.1953 -0.103 -1.22 0.2154 -0.0446 -0.71 -1.3646 -0.9664 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P14 compound treatment 0.3384 0.0403 0.48 0.2259 -0.0341 -0.54 -0.0442 -0.0611 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P15 compound treatment 0.2522 -0.0459 -0.55 0.2369 -0.0231 -0.37 -0.645 -0.9814 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P16 compound treatment 0.3214 0.0233 0.28 0.2534 -0.0066 -0.1 0.1218 0.4111 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P17 compound treatment 0.2807 -0.0174 -0.21 0.258 -0.002 -0.03 -0.1686 -0.8063 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P18 compound treatment 0.2524 -0.0457 -0.54 0.2218 -0.0382 -0.61 -0.8129 -0.9985 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P19 compound treatment 0.1691 -0.129 -1.53 0.1805 -0.0795 -1.26 -1.9767 -0.9954 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P20 compound treatment 0.2383 -0.0598 -0.71 0.2024 -0.0576 -0.91 -1.1493 -0.9922 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P21 compound treatment 0.2553 -0.0428 -0.51 0.2421 -0.0179 -0.28 -0.5606 -0.9623 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P22 compound treatment 0.2499 -0.0482 -0.57 0.2586 -0.0014 -0.02 -0.4207 -0.734 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P23 mock treatment 0.2407 -0.0574 -0.68 0.2331 -0.0269 -0.43 -0.7843 -0.9746 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2001 P24 mock treatment 0.2314 -0.0667 -0.79 0.2419 -0.0181 -0.29 -0.7637 -0.9058 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A01 compound treatment 0.2218 -0.0105 -0.13 0.2358 2.97E-4 0.0 -0.0851 -0.68 1487428 ChemDiv3_000705 CCOC(=O)C1=C(CC)NC2=C(C1c3ccc(Cl)cc3)C(=O)CCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A02 compound treatment 0.1658 -0.0665 -0.79 0.1616 -0.0739 -1.17 -1.389 -0.9815 1295860 ChemDiv3_000706 Ic1ccc(NC(=O)COc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A03 compound treatment 0.2235 -0.00883 -0.1 0.248 0.0125 0.2 0.0662 0.2947 1077646 ChemDiv3_000707 Clc1ccc2Sc3ccccc3N(CCC#N)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A04 compound treatment 0.2267 -0.00563 -0.07 0.2208 -0.0147 -0.23 -0.2124 -0.8745 3117740 ChemDiv3_000708 FC(F)(F)Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A05 compound treatment 0.1429 -0.0894 -1.06 0.1975 -0.038 -0.6 -1.1783 -0.9641 3020717 ChemDiv3_000709 NC(=S)N1C(CCN1c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A06 compound treatment 0.2115 -0.0208 -0.25 0.1932 -0.0423 -0.67 -0.6501 -0.908 1443291 ChemDiv3_000710 OCCc1ccc(s1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A07 compound treatment 0.2082 -0.0241 -0.29 0.1732 -0.0623 -0.99 -0.9024 -0.876 3117741 ChemDiv3_000711 CCN(N(CC)S(=O)(=O)c1ccc(C)cc1)C2=NS(=O)(=O)c3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A08 compound treatment 2.4443 2.21 26.29 2.3825 2.15 34.1 42.6997 0.9917 3020718 ChemDiv3_000712 COc1ccccc1/N=C/c2ccsc2S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A09 compound treatment 0.278 0.0457 0.54 0.2835 0.048 0.76 0.9228 0.9861 1233664 ChemDiv3_000713 O=C(CCN1C(=O)c2ccccc2C1=O)NCc3ccco3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A10 compound treatment 2.2466 2.01 23.94 2.2958 2.06 32.72 40.0646 0.9882 1914325 ChemDiv3_000714 NC(=N)SCCS(=O)(=O)c1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A11 compound treatment 0.2867 0.0544 0.65 0.2743 0.0388 0.62 0.8926 0.9997 1506625 ChemDiv3_000715 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c3ccc(OC)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A12 compound treatment 0.3108 0.0785 0.93 0.2402 0.0047 0.07 0.7122 0.7612 1069326 ChemDiv3_000716 FC(F)(F)c1ccccc1NC(=O)c2ccccc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A13 compound treatment 0.273 0.0407 0.48 0.249 0.0135 0.21 0.4934 0.9331 1446136 ChemDiv3_000717 COc1ccc(NC(=O)C2CSC(C)(C)N2C=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A14 compound treatment 0.2272 -0.00513 -0.06 0.1853 -0.0502 -0.8 -0.6069 -0.7589 3020719 ChemDiv3_000718 COc1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A15 compound treatment 0.2401 0.00777 0.09 0.2318 -0.0037 -0.06 0.0237 0.2167 1718021 ChemDiv3_000719 COC(=O)c1cc(Cl)c(NC(=S)NC(=O)C(C)(C)C)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A16 compound treatment 0.1742 -0.0581 -0.69 0.174 -0.0615 -0.98 -1.1792 -0.9856 3117742 ChemDiv3_000720 CN(C)c1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(C)cc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A17 compound treatment 0.1918 -0.0405 -0.48 0.2041 -0.0314 -0.5 -0.6932 -0.9998 1339224 ChemDiv3_000721 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A18 compound treatment 0.2507 0.0184 0.22 0.2539 0.0184 0.29 0.361 0.9897 1054488 ChemDiv3_000722 Cc1cc(C)n(n1)S(=O)(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A19 compound treatment 0.2576 0.0253 0.3 0.2653 0.0298 0.47 0.547 0.9759 1779183 ChemDiv3_000723 CC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A20 compound treatment 1.3909 1.16 13.77 0.6536 0.418 6.64 14.4313 0.9441 3117743 ChemDiv3_000724 CCOc1cc(/C=C/2\Sc3ccccc3C2=O)cc(I)c1O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A21 compound treatment 0.241 0.00867 0.1 0.2139 -0.0216 -0.34 -0.1697 -0.4738 1646638 ChemDiv3_000725 COC(=O)C(Cc1ccc(O)cc1)NC(=O)c2ccccc2OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A22 compound treatment 0.2316 -7.28E-4 -0.01 0.2351 -4.03E-4 -0.01 -0.0106 -0.989 1624682 ChemDiv3_000726 COC(=O)c1ccccc1NC(=O)CCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A23 mock treatment 0.2408 0.00847 0.1 0.2444 0.0089 0.14 0.1711 0.9862 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 A24 mock treatment 0.2545 0.0222 0.26 0.252 0.0165 0.26 0.3716 1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B01 compound treatment 0.2413 0.00897 0.11 0.248 0.0125 0.2 0.2157 0.9575 1725673 ChemDiv3_000727 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B02 compound treatment 2.5769 2.34 27.86 2.5843 2.35 37.3 46.0802 0.9897 3117744 ChemDiv3_000728 CN1C(=O)/C(=C\2/SC(=S)N(NC(=O)C)C2=O)/c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B03 compound treatment 0.2252 -0.00713 -0.08 0.2825 0.047 0.75 0.4679 0.6229 3020720 ChemDiv3_000729 Cc1cccc(c1)C(=O)Oc2ccc(C)c(C)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B04 compound treatment 0.1858 -0.0465 -0.55 0.1753 -0.0602 -0.96 -1.0671 -0.9661 1254173 ChemDiv3_000730 Cc1ccccc1OCCn2c(SCc3nc4ccccc4[nH]3)nc5ccccc25 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B05 compound treatment 0.2225 -0.00983 -0.12 0.2223 -0.0132 -0.21 -0.2309 -0.9618 3020816 ChemDiv3_000731 C1CCC2CC(OCC2C1)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B06 compound treatment 0.1523 -0.08 -0.95 0.1486 -0.0869 -1.38 -1.6485 -0.9835 3117745 ChemDiv3_000732 Cc1ccc(cc1)S(=O)(=O)/N=C(/NC(=S)Nc2ccccc2)\c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B07 compound treatment 0.3323 0.1 1.19 0.2631 0.0276 0.44 1.15 0.9081 3020817 ChemDiv3_000733 CCN(CC)C(=O)CSc1nnc(o1)c2ccccc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B08 compound treatment 0.2028 -0.0295 -0.35 0.1804 -0.0551 -0.88 -0.867 -0.9195 3117746 ChemDiv3_000734 CC(=O)NC(=O)c/1cc2c(ccc3ccccc32)o\c1=N/c4ccc(C)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B09 compound treatment 0.0987 -0.134 -1.59 0.0883 -0.147 -2.34 -2.7761 -0.9822 1423328 ChemDiv3_000735 OC(CNCc1ccccc1)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B10 compound treatment 0.2315 -8.28E-4 -0.01 0.2167 -0.0188 -0.3 -0.2181 -0.73 1240251 ChemDiv3_000736 Cc1c(Cl)cccc1NC(=O)c2cccnc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B11 compound treatment 0.2303 -0.00203 -0.02 0.2175 -0.018 -0.29 -0.2192 -0.764 3020818 ChemDiv3_000737 CCOc1ccc-2c(c1)C(=O)c3cc(OCC)ccc32 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B12 compound treatment 0.2438 0.0115 0.14 0.1433 -0.0922 -1.46 -0.9391 -0.6385 1727003 ChemDiv3_000738 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3sc(SC)nc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B13 compound treatment 0.1837 -0.0486 -0.58 0.1629 -0.0726 -1.15 -1.224 -0.949 1740255 ChemDiv3_000739 Cc1ccc(cc1)S(=O)(=O)N2CCN(C2c3ccccc3)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B14 compound treatment 2.2641 2.03 24.15 1.273 1.04 16.48 28.7253 0.9826 3020819 ChemDiv3_000740 CC1(C)CC(=S)C=C(C1)N2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B15 compound treatment 2.0613 1.83 21.74 2.0914 1.86 29.48 36.212 0.9888 1741101 ChemDiv3_000741 Clc1cc2sc(=O)oc2cc1OC(=O)NC3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B16 compound treatment 0.225 -0.00733 -0.09 0.2304 -0.0051 -0.08 -0.1189 -0.9994 3117538 ChemDiv3_000742 COc1ccc(OC)c(/N=C/c2cc(I)cc(C)c2O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B17 compound treatment 2.6175 2.39 28.35 2.5123 2.28 36.16 45.6128 0.9927 3117539 ChemDiv3_000743 CCOc1ccc(cc1)N2C(=O)S/C(=C/3\C(=O)Nc4ccccc34)/C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B18 compound treatment 1.8002 1.57 18.63 1.7363 1.5 23.84 30.03 0.9926 1455599 ChemDiv3_000744 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Nc2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B19 compound treatment 0.2139 -0.0184 -0.22 0.2373 0.0018 0.03 -0.1347 -0.6098 1507311 ChemDiv3_000745 CC(C)CN(CC(C)C)C(=O)c1cc2ccccc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B20 compound treatment 0.2836 0.0513 0.61 0.2981 0.0626 0.99 1.1338 0.9724 3117540 ChemDiv3_000746 CCN1C(=O)/C(=C/Nc2ccccc2)/OC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B21 compound treatment 0.1879 -0.0444 -0.53 0.1903 -0.0452 -0.72 -0.881 -0.9886 1429235 ChemDiv3_000747 CCOc1ccc(NC(=O)CCOc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B22 compound treatment 0.2151 -0.0172 -0.2 0.211 -0.0245 -0.39 -0.42 -0.955 1159158 ChemDiv3_000748 O=C1CC(CC(=C1)NCc2ccco2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B23 mock treatment 0.2379 0.00557 0.07 0.2182 -0.0173 -0.27 -0.1475 -0.5218 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 B24 mock treatment 0.2416 0.00927 0.11 0.2548 0.0193 0.31 0.2946 0.9046 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C01 compound treatment 0.3079 0.0756 0.9 0.2996 0.0641 1.02 1.3549 0.998 1611722 ChemDiv3_000749 CCOC(=O)C1=C(CC)NC2=C(C1c3ccccc3OCC)C(=O)CCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C02 compound treatment 0.2597 0.0274 0.33 0.2393 0.0038 0.06 0.2727 0.8241 1332565 ChemDiv3_000750 CCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C03 compound treatment 0.2413 0.00897 0.11 0.2311 -0.0044 -0.07 0.0259 0.2035 1451908 ChemDiv3_000751 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN(C)C)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C04 compound treatment 0.288 0.0557 0.66 0.3435 0.108 1.72 1.6807 0.9142 2112223 ChemDiv3_000752 O=c1oc2ccccc2cc1c3cn4c(n3)sc5ccccc54 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C05 compound treatment 0.2398 0.00747 0.09 0.2447 0.0092 0.15 0.1661 0.9715 1471012 ChemDiv3_000753 S=C(Nc1ccccc1)N2CCCN2c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C06 compound treatment 0.4197 0.187 2.23 0.2721 0.0366 0.58 1.9856 0.8628 1915139 ChemDiv3_000754 NC(C(=O)O)c1ccc(CCCC(=O)O)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C07 compound treatment 0.2672 0.0349 0.41 0.2027 -0.0328 -0.52 -0.0753 -0.1132 1351042 ChemDiv3_000755 O=C(Nc1ccccc1)Nc2ccc3OCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C08 compound treatment 0.6333 0.401 4.77 0.3007 0.0652 1.04 4.1017 0.8411 3020820 ChemDiv3_000756 CN(/C=C\1/C=C(C)SC1=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C09 compound treatment 0.2704 0.0381 0.45 0.2527 0.0172 0.27 0.5131 0.9708 3117541 ChemDiv3_000757 Clc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c(Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C10 compound treatment 0.233 6.72E-4 0.01 0.2469 0.0114 0.18 0.1336 0.7376 1673647 ChemDiv3_000758 O=C1CC(OC21CCCCC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C11 compound treatment 0.2579 0.0256 0.3 0.2527 0.0172 0.27 0.408 0.9986 1920609 ChemDiv3_000759 FC(F)(F)c1ccccc1NC(=O)NC2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C12 compound treatment 1.1912 0.959 11.4 0.739 0.503 8.0 13.7123 0.985 1187258 ChemDiv3_000760 O=C(N(CC#N)CC#N)c1ccc(cc1)C(=O)N(CC#N)CC#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C13 compound treatment 0.2395 0.00717 0.09 0.2181 -0.0174 -0.28 -0.1352 -0.4673 1351252 ChemDiv3_000761 CC(C)C(=O)Oc1ccc2c(c1)oc(=O)c3ccccc32 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C14 compound treatment 0.2102 -0.0221 -0.26 0.2017 -0.0338 -0.54 -0.5656 -0.9461 3117542 ChemDiv3_000762 Clc1ccc(Cn2c(/N=C/c3ccc4OCOc4c3)nc5ccccc25)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C15 compound treatment 0.4308 0.198 2.36 0.4176 0.182 2.89 3.7129 0.9949 1648199 ChemDiv3_000763 Nc1c(C#N)c2nc3ccccc3nc2n1c4ccc(O)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C16 compound treatment 0.3193 0.087 1.03 0.3167 0.0812 1.29 1.6427 0.994 3117543 ChemDiv3_000764 Cc1ccc(Cn2c(/N=C/c3ccc(Br)cc3)nc4ccccc24)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C17 compound treatment 0.2589 0.0266 0.32 0.2555 0.02 0.32 0.4479 1.0 3020844 ChemDiv3_000765 CN(Cc1ccccc1)C(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C18 compound treatment 0.6411 0.409 4.86 0.2623 0.0268 0.43 3.736 0.7661 1586578 ChemDiv3_000766 Brc1ccc(cc1)C(=O)COC(=O)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C19 compound treatment 0.171 -0.0613 -0.73 0.1988 -0.0367 -0.58 -0.9276 -0.9939 1919025 ChemDiv3_000767 FC(F)(F)c1cccc(NC(=O)COc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C20 compound treatment 0.5387 0.306 3.64 0.3493 0.114 1.81 3.8526 0.9478 3020845 ChemDiv3_000768 NNC(=O)c1ccc(/C=N\O)nc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C21 compound treatment 0.218 -0.0143 -0.17 0.2095 -0.026 -0.41 -0.4124 -0.9233 3020846 ChemDiv3_000769 Brc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C22 compound treatment 0.2822 0.0499 0.59 0.2532 0.0177 0.28 0.6178 0.9419 1510082 ChemDiv3_000770 OC(=O)CCC(=O)NCc1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C23 mock treatment 0.2405 0.00817 0.1 0.2723 0.0368 0.58 0.4819 0.8135 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 C24 mock treatment 0.2807 0.0484 0.57 0.3019 0.0664 1.05 1.1521 0.9593 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D01 compound treatment 0.2955 0.0632 0.75 0.2748 0.0393 0.62 0.9722 0.9958 1123230 ChemDiv3_000771 Oc1ccccc1N2C(=O)C3CC=CCC3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D02 compound treatment 0.2768 0.0445 0.53 0.2883 0.0528 0.84 0.9666 0.9752 1485584 ChemDiv3_000772 CCN(CC)c1ccc(NC(=O)C(C)C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D03 compound treatment 1.3364 1.1 13.12 0.8841 0.649 10.3 16.562 0.9928 3020847 ChemDiv3_000773 O=C(NN1C(=O)CSC1=S)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D04 compound treatment 0.249 0.0167 0.2 0.2707 0.0352 0.56 0.5354 0.9027 3117544 ChemDiv3_000774 C(CSc1nc2ccccc2[nH]1)CN3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D05 compound treatment 0.4202 0.188 2.23 0.3642 0.129 2.04 3.0241 0.999 1778456 ChemDiv3_000775 OC(=O)CC(Sc1nc2sc3CCCCc3c2c(=O)[nH]1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D06 compound treatment 0.3984 0.166 1.97 0.2924 0.0569 0.9 2.0345 0.9373 3020848 ChemDiv3_000776 FC(F)(F)c1cccc(NC(=O)c2ccc3ccccc3c2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D07 compound treatment 1.5149 1.28 15.24 0.6994 0.464 7.37 15.9877 0.9444 3020849 ChemDiv3_000777 Cc1sc(Nc2ccccc2F)nc1c3ccc(C)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D08 compound treatment 0.1021 -0.13 -1.55 0.1445 -0.091 -1.45 -2.1164 -0.9994 1364991 ChemDiv3_000778 Brc1cccc(c1)c2nnc(o2)c3cc4ccccc4oc3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D09 compound treatment 0.3764 0.144 1.71 0.3131 0.0776 1.23 2.0821 0.987 3117545 ChemDiv3_000779 CCOC(=O)c1c(/N=c/2\oc3ccc4ccccc4c3cc2C(=O)N)sc5CCCCc15 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D10 compound treatment 0.2599 0.0276 0.33 0.2635 0.028 0.44 0.5461 0.9887 1665286 ChemDiv3_000780 CN1CCN(CC1)NC(=O)c2ccc(cc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D11 compound treatment 0.2996 0.0673 0.8 0.2554 0.0199 0.32 0.7888 0.9175 1652224 ChemDiv3_000781 COC(=O)COc1ccc-2c(c1)C(=NO)c3cc(OCC(=O)OC)ccc32 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D12 compound treatment 0.3196 0.0873 1.04 0.2845 0.049 0.78 1.2836 0.99 1235358 ChemDiv3_000782 CCC1Nc2ccccc2-c3nnc(SC)nc3O1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D13 compound treatment 2.0843 1.85 22.01 1.8901 1.65 26.28 34.1446 0.9961 1443634 ChemDiv3_000783 OC(=O)C1C2CC=CC2c3cc(Cl)cc4C5C=CCC5CN1c43 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D14 compound treatment 0.2736 0.0413 0.49 0.2461 0.0106 0.17 0.4658 0.8983 3020850 ChemDiv3_000784 Fc1cccc(c1)C2=N/C(=C\c3cccc4ccccc34)/C(=O)O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D15 compound treatment 0.2125 -0.0198 -0.24 0.1764 -0.0591 -0.94 -0.8304 -0.858 1569541 ChemDiv3_000785 CCOC(=O)c1cnn(c1N(C(=O)c2ccccc2F)C(=O)c3ccccc3F)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D16 compound treatment 0.2856 0.0533 0.63 0.2529 0.0174 0.28 0.643 0.9309 3020851 ChemDiv3_000786 CC(=O)Nc1cccc(/N=C/c2cc(I)cc(C)c2O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D17 compound treatment 0.2509 0.0186 0.22 0.2446 0.0091 0.14 0.2582 0.9789 1355069 ChemDiv3_000787 CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D18 compound treatment 0.3343 0.102 1.21 0.37 0.134 2.14 2.3674 0.9639 1626307 ChemDiv3_000788 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D19 compound treatment 0.2607 0.0284 0.34 0.2578 0.0223 0.35 0.4888 0.9997 3117546 ChemDiv3_000789 Cc1cc(C)c(C(=O)NCC=C)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D20 compound treatment 0.4757 0.243 2.89 0.4664 0.231 3.67 4.6382 0.9931 3117547 ChemDiv3_000790 CCN1/C(=C\2/C(=NN(C2=O)c3ccccc3)C)/C=Cc4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D21 compound treatment 0.266 0.0337 0.4 0.2769 0.0414 0.66 0.7479 0.9717 1388884 ChemDiv3_000791 O=C(CCOc1ccccc1)NCc2ccco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D22 compound treatment 0.1845 -0.0478 -0.57 0.1658 -0.0697 -1.11 -1.1847 -0.952 3117548 ChemDiv3_000792 COc1ccccc1/C=C/2\SC(=O)N(CCC(=O)N3c4ccccc4Sc5ccccc35)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D23 mock treatment 0.2553 0.023 0.27 0.2449 0.0094 0.15 0.2986 0.9596 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 D24 mock treatment 0.2536 0.0213 0.25 0.2634 0.0279 0.44 0.492 0.9646 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E01 compound treatment 0.3163 0.084 1.0 0.307 0.0715 1.14 1.5086 0.9979 1583492 ChemDiv3_000793 COC(=O)C1=C(C)NC2=C(C1c3ccc(cc3)N(C)C)C(=O)CC(C2)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E02 compound treatment 0.1951 -0.0372 -0.44 0.1951 -0.0404 -0.64 -0.7666 -0.9835 1432876 ChemDiv3_000794 CCc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E03 compound treatment 0.3133 0.081 0.96 0.3161 0.0806 1.28 1.5856 0.9901 3117549 ChemDiv3_000795 COc1cccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E04 compound treatment 0.7996 0.567 6.74 0.4172 0.182 2.89 6.8075 0.9283 1606983 ChemDiv3_000796 Oc1cccc(NC(=O)c2c(O)c3ccccc3n(CC=C)c2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E05 compound treatment 1.5082 1.28 15.16 1.3552 1.12 17.78 23.2963 0.9969 1715553 ChemDiv3_000797 Cc1[nH]c2ccc(CN3C(=O)c4ccccc4C3=O)cc2c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E06 compound treatment 0.2966 0.0643 0.76 0.2835 0.048 0.76 1.0791 1.0 3020853 ChemDiv3_000798 COC(=O)c1cc(N)c(Cl)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E07 compound treatment 0.4953 0.263 3.13 0.2299 -0.0056 -0.09 2.1469 0.6867 1915335 ChemDiv3_000799 FC(F)(F)c1cccc(NC(=O)Nc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E08 compound treatment 0.2836 0.0513 0.61 0.2281 -0.0074 -0.12 0.3477 0.5603 1289585 ChemDiv3_000800 CC1(OC(=O)C2C1C3CCCCC3=C4CCCCC24)c5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E09 compound treatment 0.293 0.0607 0.72 0.236 4.97E-4 0.01 0.5154 0.7148 1304126 ChemDiv3_000801 O=C(N1CC(=O)Nc2ccccc12)c3ccco3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E10 compound treatment 0.2935 0.0612 0.73 0.2436 0.0081 0.13 0.605 0.8195 1265761 ChemDiv3_000802 COc1cc(nc(OC)n1)N2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E11 compound treatment 0.2515 0.0192 0.23 0.2443 0.0088 0.14 0.2599 0.9724 1735414 ChemDiv3_000803 COC(=O)c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E12 compound treatment 0.2434 0.0111 0.13 0.2382 0.0027 0.04 0.1233 0.8913 3020873 ChemDiv3_000804 CN(c1ccccc1)S(=O)(=O)c2c(C)cc(C)cc2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E13 compound treatment 0.236 0.00367 0.04 0.2116 -0.0239 -0.38 -0.2376 -0.6217 1517748 ChemDiv3_000805 CN(C1CCCCC1)C(=O)COc2ccc(Cl)c(C)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E14 compound treatment 1.6601 1.43 16.97 1.2335 0.998 15.85 23.206 0.9994 1467248 ChemDiv3_000806 Cc1nc2n(Cc3ccccc3)c4ccccc4n2c1C(=S)Nc5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E15 compound treatment 1.734 1.5 17.85 1.5883 1.35 21.49 27.8116 0.9957 1918958 ChemDiv3_000807 Clc1cccc(CC2SC(=N)NC2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E16 compound treatment 0.21 -0.0223 -0.27 0.2571 0.0216 0.34 0.0549 0.1266 3020874 ChemDiv3_000808 CC(/N=C/c1nc2ccccc2n1C)C3(CC4CC5CC(C4)C3)C5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E17 compound treatment 0.1683 -0.064 -0.76 0.1825 -0.053 -0.84 -1.1333 -0.9987 3117550 ChemDiv3_000809 Cc1ccc(cc1)C(=O)Nc2cccc(c2)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E18 compound treatment 0.308 0.0757 0.9 0.3017 0.0662 1.05 1.3793 0.997 3117551 ChemDiv3_000810 COc1ccc(O)c(/C=N/CC(C)\N=C\c2cc(OC)ccc2O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E19 compound treatment 0.198 -0.0343 -0.41 0.2581 0.0226 0.36 -0.0347 -0.0639 1413824 ChemDiv3_000811 COC(=O)c1ccccc1NC(=O)COc2ccc(OC)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E20 compound treatment 0.1131 -0.119 -1.42 0.1106 -0.125 -1.98 -2.4046 -0.9864 1629872 ChemDiv3_000812 COc1ccccc1C(=O)Nc2ccc3oc(nc3c2)c4ccc5ccccc5c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E21 compound treatment 0.2723 0.04 0.48 0.2193 -0.0162 -0.26 0.1539 0.2849 1625558 ChemDiv3_000813 COC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E22 compound treatment 0.2705 0.0382 0.45 0.2907 0.0552 0.88 0.9407 0.953 1326899 ChemDiv3_000814 COc1ccccc1N2CCN(CC2)C(=O)CCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E23 mock treatment 0.2582 0.0259 0.31 0.2272 -0.0083 -0.13 0.1242 0.3711 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 E24 mock treatment 0.2295 -0.00283 -0.03 0.23 -0.0055 -0.09 -0.0856 -0.9138 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F01 compound treatment 0.2412 0.00887 0.11 0.2318 -0.0037 -0.06 0.033 0.2731 1373507 ChemDiv3_000815 OC(=O)C1CC=CCC1C(=O)Nc2ccc(Cc3ccncc3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F02 compound treatment 0.2051 -0.0272 -0.32 0.2071 -0.0284 -0.45 -0.5478 -0.9867 3020875 ChemDiv3_000816 O=C(NC1CCCC1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F03 compound treatment 0.2047 -0.0276 -0.33 0.2503 0.0148 0.24 -0.066 -0.1634 1442394 ChemDiv3_000817 O=C(NCCc1ccccc1)c2ccccc2CN3C(=O)c4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F04 compound treatment 0.2285 -0.00383 -0.05 0.2314 -0.0041 -0.07 -0.0782 -0.9846 3020876 ChemDiv3_000818 FC(F)(F)c1nc2ccccc2n1CCOc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F05 compound treatment 0.4264 0.194 2.31 0.2986 0.0631 1.0 2.3395 0.9303 3117552 ChemDiv3_000819 O=C(N/C(=C/c1ccccc1)/S(=O)(=O)c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F06 compound treatment 0.9648 0.732 8.7 0.446 0.21 3.34 8.5192 0.9136 3020877 ChemDiv3_000820 CCOc1ccc(cc1Br)C(=O)Nc2cccc(NC(=O)c3ccccc3)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F07 compound treatment 0.2622 0.0299 0.36 0.2847 0.0492 0.78 0.8035 0.9363 3117553 ChemDiv3_000821 O=C(Nc1ccccc1)c2cnc[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F08 compound treatment 1.1624 0.93 11.05 0.4346 0.199 3.16 10.0517 0.8743 1673072 ChemDiv3_000822 OC(C(=O)Nc1cc(Cl)ccc1Cl)(c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F09 compound treatment 0.6771 0.445 5.29 0.7192 0.484 7.68 9.1697 0.9834 3020878 ChemDiv3_000823 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3cccc(C)c3)/oc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F10 compound treatment 0.2232 -0.00913 -0.11 0.227 -0.0085 -0.14 -0.1722 -0.9941 3117554 ChemDiv3_000824 Fc1ccc(NC(=O)c2cnccn2)c(F)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F11 compound treatment 0.263 0.0307 0.36 0.2313 -0.0042 -0.07 0.2105 0.5682 1470949 ChemDiv3_000825 COc1ccc(cc1)c2ccc(OC)cc2C(=O)NN 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F12 compound treatment 0.1752 -0.0571 -0.68 0.1827 -0.0528 -0.84 -1.0731 -0.9945 1687536 ChemDiv3_000826 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)cc2n3nc4ccccc4n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F13 compound treatment 1.8506 1.62 19.23 2.0704 1.83 29.14 34.2056 0.9797 1365314 ChemDiv3_000827 Clc1ccc2NC(C3CC=CC3c2c1)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F14 compound treatment 0.2097 -0.0226 -0.27 0.2272 -0.0083 -0.13 -0.2834 -0.9462 1517186 ChemDiv3_000828 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F15 compound treatment 0.323 0.0907 1.08 0.2984 0.0629 1.0 1.4683 0.9993 1513840 ChemDiv3_000829 COC(=O)C1=C(C)N(C(=C(C1c2ccccc2)C(=O)OC)C)c3ccc(OC)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F16 compound treatment 2.3097 2.08 24.69 2.0164 1.78 28.28 37.4571 0.9977 3117555 ChemDiv3_000830 COc1cccc(/C=C\2/C(=O)NN(C2=O)c3ccccc3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F17 compound treatment 0.2588 0.0265 0.31 0.2456 0.0101 0.16 0.3358 0.9511 3020879 ChemDiv3_000831 CS(=O)(=O)NCCc1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F18 compound treatment 0.2521 0.0198 0.23 0.2836 0.0481 0.76 0.7063 0.8838 1468720 ChemDiv3_000832 OC(=O)c1ccccc1C(=O)NC=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F19 compound treatment 0.2388 0.00647 0.08 0.2468 0.0113 0.18 0.1813 0.9285 3117556 ChemDiv3_000833 CC(C)c1ccc(/C=C/C(=O)NCC=C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F20 compound treatment 0.2925 0.0602 0.72 0.2338 -0.0017 -0.03 0.4865 0.6799 3117557 ChemDiv3_000834 CC(C)CNC=C1C(=O)CC(C)(C)CC1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F21 compound treatment 0.1289 -0.103 -1.23 0.1434 -0.0921 -1.46 -1.9035 -0.9963 1393505 ChemDiv3_000835 Cc1cc(C)cc(NC(=O)c2cc3ccccc3o2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F22 compound treatment 2.3075 2.08 24.66 2.3195 2.08 33.1 40.8426 0.9895 3117558 ChemDiv3_000836 CN1CCN(CC1)C(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F23 mock treatment 0.2559 0.0236 0.28 0.2081 -0.0274 -0.44 -0.1097 -0.2119 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 F24 mock treatment 0.2452 0.0129 0.15 0.2205 -0.015 -0.24 -0.0603 -0.213 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G01 compound treatment 0.31 0.0777 0.92 0.2919 0.0564 0.9 1.2861 0.9999 1690924 ChemDiv3_000837 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G02 compound treatment 0.2478 0.0155 0.18 0.2678 0.0323 0.51 0.4927 0.9042 1254482 ChemDiv3_000838 Cc1ccc(OCC(=O)NCc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G03 compound treatment 0.2444 0.0121 0.14 0.2545 0.019 0.3 0.3148 0.9422 1006818 ChemDiv3_000839 OC(=O)CCCC(=O)c1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G04 compound treatment 0.3134 0.0811 0.96 0.3016 0.0661 1.05 1.4236 0.9991 3117559 ChemDiv3_000840 CC(C)(C)c1ccc(cc1)C(=O)N2CCCc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G05 compound treatment 0.2023 -0.03 -0.36 0.1877 -0.0478 -0.76 -0.7892 -0.9407 1344674 ChemDiv3_000841 Clc1ccccc1C(=O)c2ccc3OCCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G06 compound treatment 0.202 -0.0303 -0.36 0.2056 -0.0299 -0.47 -0.5907 -0.9907 1914993 ChemDiv3_000842 COC(=O)CCC(=O)c1cc(sc1C(C)(C)C)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G07 compound treatment 0.4034 0.171 2.03 0.3436 0.108 1.72 2.6516 0.9965 1342176 ChemDiv3_000843 CC1CCN(Cn2c(=S)oc3ccccc23)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G08 compound treatment 0.2645 0.0322 0.38 0.2372 0.0017 0.03 0.2894 0.7551 1917056 ChemDiv3_000844 FC(F)(F)COc1nc(nc(n1)N2CCCCC2)N(c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G09 compound treatment 1.7746 1.54 18.33 1.7608 1.53 24.22 30.09 0.9905 1584064 ChemDiv3_000845 Cc1ccccc1OCC(=O)NC(c2ccccc2)c3c(O)ccc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G10 compound treatment 0.3016 0.0693 0.82 0.3023 0.0668 1.06 1.3323 0.9921 1318907 ChemDiv3_000846 CCCc1nc(N)c(C#N)c(c1CC)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G11 compound treatment 0.2637 0.0314 0.37 0.2051 -0.0304 -0.48 -0.0778 -0.1275 1607665 ChemDiv3_000847 O=C(NCCc1ccccc1)c2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G12 compound treatment 0.365 0.133 1.58 0.3033 0.0678 1.08 1.8763 0.9827 1316192 ChemDiv3_000848 CCN(Cc1ccccc1)S(=O)(=O)c2cc(Cl)ccc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G13 compound treatment 0.5014 0.269 3.2 0.3197 0.0842 1.34 3.2067 0.9252 3117560 ChemDiv3_000849 Clc1ccc(/C=C/C(=O)Nc2nccs2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G14 compound treatment 0.2375 0.00517 0.06 0.2817 0.0462 0.73 0.5623 0.7637 1342653 ChemDiv3_000850 Clc1ccc2[nH]c(nc2c1)N3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G15 compound treatment 0.239 0.00667 0.08 0.2927 0.0572 0.91 0.6984 0.7659 1360061 ChemDiv3_000851 CCOc1ccccc1C(=O)Nc2cccc(C)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G16 compound treatment 0.2588 0.0265 0.31 0.2469 0.0114 0.18 0.3504 0.9655 1160846 ChemDiv3_000852 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G17 compound treatment 0.2358 0.00347 0.04 0.2673 0.0318 0.51 0.3863 0.7623 3020907 ChemDiv3_000853 Cc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G18 compound treatment 0.2234 -0.00893 -0.11 0.2393 0.0038 0.06 -0.0324 -0.2654 1569529 ChemDiv3_000854 Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N3CCCCC3)c(c1)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G19 compound treatment 2.2293 2.0 23.73 2.1212 1.89 29.95 37.9584 0.9934 1657157 ChemDiv3_000855 CC(C)(C)C(=O)NC(c1ccccc1)c2c(O)ccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G20 compound treatment 0.6196 0.387 4.6 0.2612 0.0257 0.41 3.543 0.7668 1709867 ChemDiv3_000856 COc1cccc(c1)C(=O)Nc2ccc3oc(nc3c2)c4cccc(I)c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G21 compound treatment 0.2029 -0.0294 -0.35 0.2471 0.0116 0.18 -0.1171 -0.2962 1083894 ChemDiv3_000857 Clc1ccc(cc1)C(=O)NCCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G22 compound treatment 0.2568 0.0245 0.29 0.2948 0.0593 0.94 0.8716 0.8843 3117561 ChemDiv3_000858 COc1cccc(c1)C(C(F)(F)F)P(=O)(C)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G23 mock treatment 0.2078 -0.0245 -0.29 0.1591 -0.0764 -1.21 -1.0642 -0.8527 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 G24 mock treatment 0.2096 -0.0227 -0.27 0.203 -0.0325 -0.52 -0.556 -0.9543 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H01 compound treatment 0.219 -0.0133 -0.16 0.2814 0.0459 0.73 0.4034 0.5408 1366343 ChemDiv3_000859 CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H02 compound treatment 0.2246 -0.00773 -0.09 0.2404 0.0049 0.08 -0.0099 -0.0827 1584378 ChemDiv3_000860 CCOC(=O)Cc1csc(NC(=O)c2ccccc2)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H03 compound treatment 0.3576 0.125 1.49 0.3832 0.148 2.35 2.7114 0.9759 3117562 ChemDiv3_000861 CC(C)c1ccc(C)cc1OCC(=O)/C=C/2\Sc3ccccc3N2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H04 compound treatment 0.2815 0.0492 0.58 0.2977 0.0622 0.99 1.1117 0.9686 1622162 ChemDiv3_000862 Cc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H05 compound treatment 0.2914 0.0591 0.7 0.2918 0.0563 0.89 1.1286 0.9928 3117563 ChemDiv3_000863 Cc1ccc(cc1)S(=O)(=O)NN2C(=O)S/C(=C/c3ccccc3)/C2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H06 compound treatment 0.3575 0.125 1.49 0.3441 0.109 1.72 2.2715 0.9973 3020908 ChemDiv3_000864 CSc1ccc(/C=C\2/SC(=O)N(CNc3ccccc3)C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H07 compound treatment 1.6377 1.41 16.7 0.8966 0.661 10.5 19.2343 0.975 1912608 ChemDiv3_000865 Oc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H08 compound treatment 0.74 0.508 6.03 0.7134 0.478 7.59 9.6331 0.9935 1623791 ChemDiv3_000866 Cc1ccc(NC(=O)c2ccc(cc2)c3ccccc3)nc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H09 compound treatment 1.9481 1.72 20.39 0.7025 0.467 7.42 19.6629 0.9062 3117564 ChemDiv3_000867 COc1cccc2cc(c3csc(Nc4cccc(c4)C(F)(F)F)n3)c(=O)oc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H10 compound treatment 1.6966 1.46 17.4 1.0285 0.793 12.59 21.2105 0.9874 3020909 ChemDiv3_000868 CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H11 compound treatment 0.255 0.0227 0.27 0.2509 0.0154 0.24 0.3634 0.9988 1919894 ChemDiv3_000869 CCS(=O)(=O)C(=C(Nc1ccccc1)Nc2ccccc2)S(=O)(=O)CC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H12 compound treatment 0.2538 0.0215 0.26 0.2078 -0.0277 -0.44 -0.1307 -0.2569 1361150 ChemDiv3_000870 COC(=O)C(C(C)C)N1C(=O)C2C3CC(C=C3)C2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H13 compound treatment 0.2529 0.0206 0.24 0.2013 -0.0342 -0.54 -0.2112 -0.3546 1526618 ChemDiv3_000871 Cc1c(Cl)cccc1NC(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H14 compound treatment 0.244 0.0117 0.14 0.2411 0.0056 0.09 0.1609 0.9769 3118161 ChemDiv3_000872 O=C(Nc1ccc(cc1)c2nc3c(ccc4ccccc34)o2)c5ccco5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H15 compound treatment 1.3917 1.16 13.78 0.8273 0.592 9.4 16.3888 0.9826 1157871 ChemDiv3_000873 O=C(COc1ccc2c(cc(=O)oc2c1)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H16 compound treatment 0.2327 3.72E-4 0.0 0.2056 -0.0299 -0.47 -0.3327 -0.7005 3118162 ChemDiv3_000874 Nc1nnnn1/N=C\c2ccc(O)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H17 compound treatment 0.2394 0.00707 0.08 0.2522 0.0167 0.27 0.2469 0.8877 1288630 ChemDiv3_000875 CCOC(=O)c1ccccc1NS(=O)(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H18 compound treatment 0.2561 0.0238 0.28 0.2247 -0.0108 -0.17 0.0784 0.2373 1696480 ChemDiv3_000876 Cc1ccc(NCC(O)Cn2c3ccccc3c4ccccc24)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H19 compound treatment 0.2427 0.0104 0.12 0.2431 0.0076 0.12 0.1725 0.9999 1434081 ChemDiv3_000877 CC(C)c1ccc(OCC(=O)NCC=C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H20 compound treatment 0.2562 0.0239 0.28 0.2617 0.0262 0.42 0.4948 0.9826 3020910 ChemDiv3_000878 CC1(C)CC(=O)C(=CNCc2ccco2)C(=O)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H21 compound treatment 0.2411 0.00877 0.1 0.2272 -0.0083 -0.13 -0.0195 -0.1162 1350794 ChemDiv3_000879 COc1ccc(OC(=O)c2cc3ccccc3o2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H22 compound treatment 0.2672 0.0349 0.41 0.284 0.0485 0.77 0.8377 0.9577 3020911 ChemDiv3_000880 O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H23 mock treatment 0.1816 -0.0507 -0.6 0.2078 -0.0277 -0.44 -0.7374 -0.988 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 H24 mock treatment 0.224 -0.00833 -0.1 0.1816 -0.0539 -0.86 -0.6753 -0.7836 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I01 compound treatment 0.2528 0.0205 0.24 0.2776 0.0421 0.67 0.6448 0.9063 1682167 ChemDiv3_000881 CCOC(=O)C1=C(NC(=O)NC1c2ccc(OC)cc2)c3ccc(OC)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I02 compound treatment 0.3053 0.073 0.87 0.2825 0.047 0.75 1.141 0.9972 3020912 ChemDiv3_000882 C1CN(CCO1)c2ccc(C=Nn3cncn3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I03 compound treatment 0.2397 0.00737 0.09 0.2059 -0.0296 -0.47 -0.2705 -0.5656 1588286 ChemDiv3_000883 CCOc1ccccc1N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I04 compound treatment 0.2504 0.0181 0.21 0.2664 0.0309 0.49 0.4988 0.9313 3118163 ChemDiv3_000884 Cc1ccc(C)c(c1)S(=O)(=O)NCCCn2ccnc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I05 compound treatment 0.2548 0.0225 0.27 0.2985 0.063 1.0 0.8963 0.8655 1319250 ChemDiv3_000885 O=C(Nc1ccc2-c3ccc(NC(=O)C4CCCCC4)cc3S(=O)(=O)c2c1)C5CCCCC5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I06 compound treatment 0.2896 0.0573 0.68 0.2926 0.0571 0.91 1.1225 0.99 3020913 ChemDiv3_000886 CC1NC(=O)NC1CCCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I07 compound treatment 0.2611 0.0288 0.34 0.2568 0.0213 0.34 0.481 1.0 1370690 ChemDiv3_000887 CCC1CCCCN1C(=O)CN2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I08 compound treatment 0.2874 0.0551 0.65 0.2469 0.0114 0.18 0.5908 0.87 3020914 ChemDiv3_000888 CCC1(CC)Cc2ccccc2/C(=N/c3c(C)n(C)n(c4ccccc4)c3=O)/N1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I09 compound treatment 0.2952 0.0629 0.75 0.2092 -0.0263 -0.42 0.2329 0.2721 3118164 ChemDiv3_000889 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3cccc(c3)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I10 compound treatment 1.0108 0.778 9.25 0.297 0.0615 0.98 7.2325 0.7774 3118165 ChemDiv3_000890 COc1ccc(Cl)cc1NC(=O)c2nc3nc(cc(n3n2)C(F)(F)F)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I11 compound treatment 0.2849 0.0526 0.62 0.2729 0.0374 0.59 0.8618 0.9997 1696086 ChemDiv3_000891 CCc1ccc(OCC(=O)N)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I12 compound treatment 0.3282 0.0959 1.14 0.2971 0.0616 0.98 1.4974 0.9971 1643226 ChemDiv3_000892 OC(=O)CP(=O)(O)c1ccc(Cl)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I13 compound treatment 0.2424 0.0101 0.12 0.2057 -0.0298 -0.47 -0.2501 -0.5122 3118166 ChemDiv3_000893 Clc1ccccc1/C=C/C(=O)N2CCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I14 compound treatment 0.3111 0.0788 0.94 0.2651 0.0296 0.47 0.9943 0.9492 3020915 ChemDiv3_000894 COc1ccccc1/C=N\c2ccc3n(Cc4ccccc4)c(C)nc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I15 compound treatment 0.281 0.0487 0.58 0.229 -0.0065 -0.1 0.336 0.5718 1438926 ChemDiv3_000895 COC(=O)c1ccccc1NC(=O)c2ccccc2Br 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I16 compound treatment 0.2739 0.0416 0.49 0.2128 -0.0227 -0.36 0.0944 0.1543 1126074 ChemDiv3_000896 O=S(=O)(Cc1ccccc1)Nc2cccnc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I17 compound treatment 0.2529 0.0206 0.24 0.1984 -0.0371 -0.59 -0.2438 -0.3822 3118167 ChemDiv3_000897 Clc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I18 compound treatment 0.2215 -0.0108 -0.13 0.2263 -0.0092 -0.15 -0.1943 -0.998 3118168 ChemDiv3_000898 O=C1CS/C(=N\c2ccccc2)/N1Cc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I19 compound treatment 0.2873 0.055 0.65 0.2485 0.013 0.21 0.6079 0.8873 1496753 ChemDiv3_000899 CC(=O)n1cc(c2ccncc2)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I20 compound treatment 0.2502 0.0179 0.21 0.2199 -0.0156 -0.25 -0.025 -0.0767 3118169 ChemDiv3_000900 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I21 compound treatment 0.2069 -0.0254 -0.3 0.1888 -0.0467 -0.74 -0.7382 -0.9216 1085397 ChemDiv3_000901 Clc1ccccc1NC(=O)COc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I22 compound treatment 0.2608 0.0285 0.34 0.2945 0.059 0.94 0.9018 0.9052 3020938 ChemDiv3_000902 CP(=O)(O)C(c1cccc(Cl)c1)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I23 mock treatment 0.2558 0.0235 0.28 0.2543 0.0188 0.3 0.4083 0.9994 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 I24 mock treatment 0.2374 0.00507 0.06 0.2383 0.0028 0.04 0.074 0.9887 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J01 compound treatment 1.0453 0.813 9.66 0.7221 0.487 7.73 12.2964 0.9939 3118170 ChemDiv3_000903 O=C1NC(=O)/C(=C\c2c3ccccc3cc4ccccc24)/C(=O)N1c5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J02 compound treatment 0.2226 -0.00973 -0.12 0.2344 -0.0011 -0.02 -0.0941 -0.8051 1538193 ChemDiv3_000904 Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J03 compound treatment 0.2505 0.0182 0.22 0.2592 0.0237 0.38 0.4188 0.9652 3020939 ChemDiv3_000905 CC(C)C(=O)/C=C\1/Sc2ccccc2N1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J04 compound treatment 0.2365 0.00417 0.05 0.2783 0.0428 0.68 0.5157 0.7567 1399642 ChemDiv3_000906 CC(C)(C#CC(O)(c1ccccc1)c2ccccc2)N3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J05 compound treatment 0.3881 0.156 1.85 0.3356 0.1 1.59 2.4331 0.9971 3118171 ChemDiv3_000907 Clc1ccc(/C=C\2/SC(=O)N(NC(=O)c3ccccc3Cl)C2=S)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J06 compound treatment 0.2537 0.0214 0.25 0.2504 0.0149 0.24 0.3469 0.9994 1545446 ChemDiv3_000908 OC(=O)c1ccccc1n2c(=O)c3cc4c(=O)n(c5ccccc5C(=O)O)c(=O)c4cc3c2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J07 compound treatment 0.2525 0.0202 0.24 0.2645 0.029 0.46 0.4952 0.9537 1642929 ChemDiv3_000909 C(N1CCN(Cc2ccccc2)C1c3c[nH]c4ccccc34)c5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J08 compound treatment 0.1865 -0.0458 -0.54 0.1729 -0.0626 -0.99 -1.0882 -0.9599 3118172 ChemDiv3_000910 FC(F)(F)c1cccc(NC(=O)c2ccc(cc2)c3ccccc3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J09 compound treatment 0.2084 -0.0239 -0.28 0.2172 -0.0183 -0.29 -0.4066 -0.9999 3020940 ChemDiv3_000911 Ic1cccc(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J10 compound treatment 0.2314 -9.28E-4 -0.01 0.2198 -0.0157 -0.25 -0.1842 -0.7377 3118173 ChemDiv3_000912 Cc1cc(I)ccc1NC(=O)c2ccc(cc2)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J11 compound treatment 0.2729 0.0406 0.48 0.2757 0.0402 0.64 0.7924 0.9904 1477505 ChemDiv3_000913 CCCS(=O)(=O)c1c(C(=O)OC)n2ccccc2c1S(=O)(=O)CCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J12 compound treatment 0.287 0.0547 0.65 0.2663 0.0308 0.49 0.8053 0.9902 1130176 ChemDiv3_000914 Cc1cccc(NCN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J13 compound treatment 0.5553 0.323 3.84 0.5168 0.281 4.47 5.8731 0.9971 3020941 ChemDiv3_000915 O=C/1OC(=N\C1=C/Nc2ccccn2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J14 compound treatment 0.2384 0.00607 0.07 0.2182 -0.0173 -0.27 -0.1433 -0.5043 1478515 ChemDiv3_000916 CCCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J15 compound treatment 2.2552 2.02 24.04 2.2139 1.98 31.42 39.2171 0.9913 3118174 ChemDiv3_000917 CC(C)(C)NC(=O)CCCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J16 compound treatment 0.2274 -0.00493 -0.06 0.261 0.0255 0.4 0.2449 0.5986 3020942 ChemDiv3_000918 Brc1ccc(cc1)C2=N/C(=C\Nc3ccccc3)/C(=O)O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J17 compound treatment 0.2524 0.0201 0.24 0.2281 -0.0074 -0.12 0.0855 0.3216 3118175 ChemDiv3_000919 OC(=O)CCCNc1n[nH]c(=O)[nH]c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J18 compound treatment 0.2501 0.0178 0.21 0.2551 0.0196 0.31 0.3694 0.9822 1721267 ChemDiv3_000920 O=C1N(CN2CCCCC2)C(=O)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J19 compound treatment 0.2564 0.0241 0.29 0.2546 0.0191 0.3 0.4168 0.9996 1065790 ChemDiv3_000921 COc1ccc(NC(=S)NC2CCCCC2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J20 compound treatment 0.2678 0.0355 0.42 0.2526 0.0171 0.27 0.4901 0.9774 1923178 ChemDiv3_000922 CC1(C)CC(=O)C(=CNCC2CCCO2)C(=O)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J21 compound treatment 0.235 0.00267 0.03 0.2334 -0.0021 -0.03 -0.0012 -0.0253 1623304 ChemDiv3_000923 Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J22 compound treatment 0.2375 0.00517 0.06 0.2504 0.0149 0.24 0.2108 0.8622 3118176 ChemDiv3_000924 CCOCc1c[nH]c(=O)[nH]c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J23 mock treatment 0.2225 -0.00983 -0.12 0.2594 0.0239 0.38 0.1858 0.4678 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 J24 mock treatment 0.226 -0.00633 -0.08 0.2159 -0.0196 -0.31 -0.2733 -0.8534 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K01 compound treatment 0.2507 0.0184 0.22 0.2842 0.0487 0.77 0.7013 0.8726 1216806 ChemDiv3_000925 CC(=O)OCCn1c(=O)[nH]c(=O)c2nsnc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K02 compound treatment 2.0501 1.82 21.6 0.6837 0.448 7.12 20.3089 0.8929 3118177 ChemDiv3_000926 CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2ccccc2O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K03 compound treatment 0.4096 0.177 2.11 0.3461 0.111 1.76 2.7317 0.9959 1915945 ChemDiv3_000927 CCOC(=O)/C=C(\C)/N1N=C2C(CCc3cc(OC)ccc23)C1c4ccc(OC)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K04 compound treatment 0.2858 0.0535 0.64 0.2622 0.0267 0.42 0.7492 0.9807 1496403 ChemDiv3_000928 Cc1cn(cn1)S(=O)(=O)c2ccc(F)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K05 compound treatment 1.0705 0.838 9.96 0.2224 -0.0131 -0.21 6.8964 0.6922 1637460 ChemDiv3_000929 CCOc1cc(ccc1O)c2cc(C)c3c(ccc4ccccc43)n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K06 compound treatment 1.1805 0.948 11.27 0.4041 0.169 2.68 9.8613 0.8514 3020943 ChemDiv3_000930 CCC1=C/C(=C/N(C)c2ccccc2)/C(=O)S1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K07 compound treatment 0.1761 -0.0562 -0.67 0.1895 -0.046 -0.73 -0.9891 -0.999 1083865 ChemDiv3_000931 FC(F)(F)c1cccc(NC(=O)c2ccco2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K08 compound treatment 0.234 0.00167 0.02 0.2742 0.0387 0.61 0.4486 0.7296 1678628 ChemDiv3_000932 NCCCc1nc2cc3ccccc3cc2[nH]1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K09 compound treatment 0.2527 0.0204 0.24 0.2505 0.015 0.24 0.3396 1.0 3118178 ChemDiv3_000933 CN(C)c1n[nH]c(=O)[nH]c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K10 compound treatment 0.2707 0.0384 0.46 0.2664 0.0309 0.49 0.6694 0.9993 1535139 ChemDiv3_000934 NC(=O)C1CCN(CC1)S(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K11 compound treatment 0.8498 0.617 7.34 0.4488 0.213 3.39 7.5843 0.9384 3020944 ChemDiv3_000935 NN1C(=O)/C(=C\c2ccccc2)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K12 compound treatment 0.2646 0.0323 0.38 0.2535 0.018 0.29 0.4733 0.9895 1729835 ChemDiv3_000936 C(Cn1c(Cc2ccccc2)nc3ccccc13)N4CCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K13 compound treatment 0.2055 -0.0268 -0.32 0.2234 -0.0121 -0.19 -0.3614 -0.9707 3020945 ChemDiv3_000937 CC1CCN(CC1)C(=O)/C=C/c2ccc3OCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K14 compound treatment 0.2582 0.0259 0.31 0.2269 -0.0086 -0.14 0.1208 0.359 3118311 ChemDiv3_000938 Cc1nc2cc(/N=C\c3ccc(Cl)cc3)ccc2n1Cc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K15 compound treatment 0.2062 -0.0261 -0.31 0.235 -5.03E-4 -0.01 -0.2252 -0.7251 3020946 ChemDiv3_000939 CCCCc1ccc(NC(=O)CC)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K16 compound treatment 0.2781 0.0458 0.54 0.2663 0.0308 0.49 0.7305 0.9986 1129901 ChemDiv3_000940 O=S(=O)(Cc1ccccc1)Nn2cnnc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K17 compound treatment 0.2848 0.0525 0.62 0.2462 0.0107 0.17 0.5611 0.8681 3020947 ChemDiv3_000941 CC(NC(=O)/C=C/c1ccccc1Cl)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K18 compound treatment 0.3394 0.107 1.27 0.3511 0.116 1.84 2.198 0.984 3020310 ChemDiv3_000942 CCOc1ccc(OCCSc2nc3ccccc3n2Cc4ccccc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K19 compound treatment 0.227 -0.00533 -0.06 0.2148 -0.0207 -0.33 -0.2773 -0.8281 1632334 ChemDiv3_000943 CCOC(=O)c1ccccc1NC(=O)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K20 compound treatment 0.2188 -0.0135 -0.16 0.2752 0.0397 0.63 0.3321 0.5105 3118312 ChemDiv3_000944 CCOc1cccc2cc(C(=O)N)/c(=N/Cc3ccccc3)/oc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K21 compound treatment 0.217 -0.0153 -0.18 0.2706 0.0351 0.56 0.2653 0.4525 1564768 ChemDiv3_000945 COC(=O)c1cccc(NC(=O)COc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K22 compound treatment 0.2229 -0.00943 -0.11 0.2628 0.0273 0.43 0.2273 0.5077 1122886 ChemDiv3_000946 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2I 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K23 mock treatment 0.217 -0.0153 -0.18 0.2654 0.0299 0.47 0.2069 0.4069 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 K24 mock treatment 0.2406 0.00827 0.1 0.2417 0.0062 0.1 0.1391 1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L01 compound treatment 0.2629 0.0306 0.36 0.3013 0.0658 1.04 0.9958 0.9001 1725902 ChemDiv3_000947 CCOC(=O)CSc1nc2ccccc2o1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L02 compound treatment 0.3863 0.154 1.83 0.4148 0.179 2.85 3.3075 0.9771 3118313 ChemDiv3_000948 Clc1cccc(c1)C2OCC3(CO2)COC(OC3)c4cccc(Cl)c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L03 compound treatment 0.3702 0.138 1.64 0.2917 0.0562 0.89 1.7897 0.9592 3020311 ChemDiv3_000949 Clc1ccc(/C=C\2/C=C(OC2=O)c3ccccc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L04 compound treatment 0.2639 0.0316 0.38 0.2318 -0.0037 -0.06 0.2237 0.5891 1215566 ChemDiv3_000950 COc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L05 compound treatment 0.2752 0.0429 0.51 0.3039 0.0684 1.09 1.1284 0.9405 1482448 ChemDiv3_000951 Clc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c(Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L06 compound treatment 0.2661 0.0338 0.4 0.2695 0.034 0.54 0.6656 0.9893 3118314 ChemDiv3_000952 O=C1CCC(=O)N1c2nccs2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L07 compound treatment 0.2453 0.013 0.15 0.2556 0.0201 0.32 0.3347 0.9443 1240764 ChemDiv3_000953 Oc1ccccc1C2N(Cc3ccccc3)CCN2Cc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L08 compound treatment 0.246 0.0137 0.16 0.2524 0.0169 0.27 0.3046 0.9711 1351151 ChemDiv3_000954 Clc1c(sc2ccccc12)C(=O)NCc3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L09 compound treatment 0.3067 0.0744 0.88 0.27 0.0345 0.55 1.0124 0.9736 1921190 ChemDiv3_000955 Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L10 compound treatment 0.2442 0.0119 0.14 0.2381 0.0026 0.04 0.1289 0.8771 1668007 ChemDiv3_000956 O=C(Nc1cccnc1)c2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L11 compound treatment 0.2711 0.0388 0.46 0.2337 -0.0018 -0.03 0.3056 0.6619 3118315 ChemDiv3_000957 CN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L12 compound treatment 0.2584 0.0261 0.31 0.2985 0.063 1.0 0.9266 0.8846 1733849 ChemDiv3_000958 COC(=O)c1ccc(NC(=O)C2C(C3CCC2C3)C(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L13 compound treatment 0.265 0.0327 0.39 0.2527 0.0172 0.27 0.4677 0.9852 3020312 ChemDiv3_000959 O=C/1OC(=N\C1=C/N2CCCCC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L14 compound treatment 0.2386 0.00627 0.07 0.2615 0.026 0.41 0.3447 0.8215 1222654 ChemDiv3_000960 CCCOc1ccc(cc1)C(=O)Nc2ccc-3c(Cc4ccccc43)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L15 compound treatment 0.3452 0.113 1.34 0.2711 0.0356 0.57 1.3483 0.9262 3020313 ChemDiv3_000961 Cc1cccc(/N=C/2\SCC(=O)N2c3cccc(C)c3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L16 compound treatment 0.2591 0.0268 0.32 0.2523 0.0168 0.27 0.4136 0.9962 3118316 ChemDiv3_000962 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2NC(=O)CCN3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L17 compound treatment 0.1341 -0.0982 -1.17 0.1284 -0.107 -1.7 -2.0283 -0.9831 3020314 ChemDiv3_000963 CCCOC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L18 compound treatment 1.8183 1.59 18.85 1.0877 0.852 13.53 22.8981 0.9868 3118317 ChemDiv3_000964 CCCCN1C(=O)/C(=C/N(C(=O)C)c2ccccc2)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L19 compound treatment 0.2168 -0.0155 -0.18 0.2515 0.016 0.25 0.0492 0.1566 1677249 ChemDiv3_000965 CCc1cccc(C)c1NC(=O)C2COc3ccccc3O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L20 compound treatment 0.2566 0.0243 0.29 0.2429 0.0074 0.12 0.287 0.9216 3118318 ChemDiv3_000966 COc1ccc(CNC=C2C(=O)CC(C)(C)CC2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L21 compound treatment 2.287 2.05 24.42 2.2065 1.97 31.3 39.4013 0.9925 3118319 ChemDiv3_000967 Clc1ccc(/C=C/2\SC(=O)N(CC(=O)Nc3cccnc3)C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L22 compound treatment 0.2856 0.0533 0.63 0.2411 0.0056 0.09 0.5105 0.7986 3020315 ChemDiv3_000968 CN(/C(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2)c3ccc(O)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L23 mock treatment 0.229 -0.00333 -0.04 0.264 0.0285 0.45 0.2921 0.6429 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 L24 mock treatment 0.2153 -0.017 -0.2 0.2395 0.004 0.06 -0.0982 -0.4631 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M01 compound treatment 0.2065 -0.0258 -0.31 0.21 -0.0255 -0.41 -0.5035 -0.9906 3118320 ChemDiv3_000969 OC(=O)c1ccc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M02 compound treatment 0.2331 7.72E-4 0.01 0.2156 -0.0199 -0.32 -0.217 -0.6863 3020316 ChemDiv3_000970 Fc1ccc(cc1)c2nc3cc(/N=C/C=C/c4ccc5OCOc5c4)ccc3o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M03 compound treatment 0.345 0.113 1.34 0.3886 0.153 2.43 2.6662 0.9605 3118321 ChemDiv3_000971 COc1ccc2CC/C(=C\c3ccc(cc3)N(C)C)/C(=O)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M04 compound treatment 0.245 0.0127 0.15 0.2249 -0.0106 -0.17 -0.0126 -0.0557 1918339 ChemDiv3_000972 CC(C)(C)S(=O)(=O)c1ccc(s1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M05 compound treatment 0.2345 0.00217 0.03 0.2707 0.0352 0.56 0.4135 0.739 1679374 ChemDiv3_000973 CCc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M06 compound treatment 2.2652 2.03 24.16 2.2642 2.03 32.22 39.8661 0.9899 3118322 ChemDiv3_000974 CCC1=C/C(=C\c2ccc3OCOc3c2)/C(=O)S1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M07 compound treatment 2.4013 2.17 25.78 2.4526 2.22 35.21 43.1256 0.9882 3118323 ChemDiv3_000975 Brc1ccc2NC(=O)/C(=C/3\SC(=S)N(C3=O)c4cccc(Br)c4)/c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M08 compound treatment 0.3779 0.146 1.73 0.2794 0.0439 0.7 1.7163 0.9202 1260425 ChemDiv3_000976 OC(=O)c1cncc(OC(=O)OCc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M09 compound treatment 0.2586 0.0263 0.31 0.2203 -0.0152 -0.24 0.05 0.1268 1445337 ChemDiv3_000977 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M10 compound treatment 0.2287 -0.00363 -0.04 0.2472 0.0117 0.19 0.1009 0.5289 1228370 ChemDiv3_000978 COc1ccc(cc1)S(=O)(=O)N2CCCCC2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M11 compound treatment 0.192 -0.0403 -0.48 0.2162 -0.0193 -0.31 -0.5557 -0.9767 1353970 ChemDiv3_000979 CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M12 compound treatment 0.2586 0.0263 0.31 0.2314 -0.0041 -0.07 0.1747 0.5477 3020317 ChemDiv3_000980 Brc1ccc(/C=N/c2nc3ccccc3n2CCN4CCCCC4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M13 compound treatment 0.2397 0.00737 0.09 0.2979 0.0624 0.99 0.7627 0.7666 1731333 ChemDiv3_000981 CCOC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M14 compound treatment 0.2434 0.0111 0.13 0.2466 0.0111 0.18 0.2177 0.9896 3020318 ChemDiv3_000982 CN(C)c1ccc(/C=N/c2ccc3n(cnc3c2)c4ccc(C)cc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M15 compound treatment 0.1676 -0.0647 -0.77 0.1751 -0.0604 -0.96 -1.2223 -0.994 1678613 ChemDiv3_000983 CCOc1ccccc1C(=O)Nc2ccc(Cl)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M16 compound treatment 0.2086 -0.0237 -0.28 0.221 -0.0145 -0.23 -0.3623 -0.995 1685159 ChemDiv3_000984 CC1CC(C)CN(C1)C(=O)c2c(C)onc2c3ccccc3Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M17 compound treatment 0.1662 -0.0661 -0.79 0.1694 -0.0661 -1.05 -1.2981 -0.9898 3020319 ChemDiv3_000985 CC(NC(=O)/C=C/c1ccc2OCOc2c1)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M18 compound treatment 0.2145 -0.0178 -0.21 0.2421 0.0066 0.1 -0.0757 -0.3204 3118324 ChemDiv3_000986 CCOc1ccc(OCCSc2nc(=O)cc(C)[nH]2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M19 compound treatment 0.2374 0.00507 0.06 0.2328 -0.0027 -0.04 0.0123 0.1657 1635077 ChemDiv3_000987 NC(=O)CCN1C(=O)c2ccccc2C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M20 compound treatment 0.2227 -0.00963 -0.11 0.2415 0.006 0.1 -0.0136 -0.0911 1419414 ChemDiv3_000988 C(CN1CCOCC1)Cc2ccc(COc3ccccc3)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M21 compound treatment 0.2082 -0.0241 -0.29 0.2181 -0.0174 -0.28 -0.3982 -0.9998 1606786 ChemDiv3_000989 COC(=O)c1ccccc1NC(=O)c2cccs2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M22 compound treatment 0.2976 0.0653 0.78 0.257 0.0215 0.34 0.7899 0.932 1273253 ChemDiv3_000990 CNS(=O)(=O)c1ccc-2c(c1)C(=NO)c3cc(ccc32)S(=O)(=O)NC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M23 mock treatment 0.2428 0.0105 0.12 0.2401 0.0046 0.07 0.1396 0.9677 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 M24 mock treatment 0.2468 0.0145 0.17 0.2509 0.0154 0.24 0.2945 0.9852 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N01 compound treatment 0.2552 0.0229 0.27 0.3047 0.0692 1.1 0.9693 0.8562 1426304 ChemDiv3_000991 Cc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N02 compound treatment 0.2482 0.0159 0.19 0.3067 0.0712 1.13 0.9329 0.8138 3020320 ChemDiv3_000992 Brc1ccc(cc1)C2OCC(CO2)OC(=O)c3ccc(Br)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N03 compound treatment 0.6904 0.458 5.44 0.7907 0.555 8.82 10.0844 0.9731 1721013 ChemDiv3_000993 Clc1ccc(cc1Cl)C(=O)NCCc2nc3ccccc3[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N04 compound treatment 0.2399 0.00757 0.09 0.2262 -0.0093 -0.15 -0.0408 -0.2361 3020321 ChemDiv3_000994 Brc1ccc(cc1)S(=O)(=O)/N=C(\Nc2ccccc2)/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N05 compound treatment 0.2448 0.0125 0.15 0.2708 0.0353 0.56 0.5012 0.8644 1559580 ChemDiv3_000995 CCOC(=O)C1=C(C)N(C)C(=O)NC1c2ccccc2OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N06 compound treatment 0.3126 0.0803 0.95 0.3083 0.0728 1.16 1.4921 0.9954 3020344 ChemDiv3_000996 CSc1ccc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N07 compound treatment 0.219 -0.0133 -0.16 0.2055 -0.03 -0.48 -0.4489 -0.8941 1921413 ChemDiv3_000997 CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N08 compound treatment 0.2014 -0.0309 -0.37 0.1984 -0.0371 -0.59 -0.6766 -0.9742 1649360 ChemDiv3_000998 CC(C)c1ccc(NC(=O)c2cccnc2Cl)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N09 compound treatment 0.2375 0.00517 0.06 0.2318 -0.0037 -0.06 0.0019 0.022 1551746 ChemDiv3_000999 CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N10 compound treatment 0.497 0.265 3.15 0.3973 0.162 2.57 4.0412 0.995 3118325 ChemDiv3_001000 Oc1ccccc1NC(=S)NC(=O)/C=C/c2ccc(F)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N11 compound treatment 0.2296 -0.00273 -0.03 0.2498 0.0143 0.23 0.1376 0.6001 3118597 ChemDiv3_001001 NC(=NS(=O)(=O)c1ccc(NC(=O)OC2CCCC2)cc1)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N12 compound treatment 0.5458 0.313 3.73 0.4327 0.197 3.13 4.8488 0.9963 1270195 ChemDiv3_001002 CC(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)OCC(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N13 compound treatment 0.2545 0.0222 0.26 0.2824 0.0469 0.74 0.713 0.9025 3118453 ChemDiv3_001003 O=S(=O)(/N=C(\OC1CCCCC1)/c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N14 compound treatment 0.1545 -0.0778 -0.92 0.1818 -0.0537 -0.85 -1.2571 -0.9992 1241887 ChemDiv3_001004 CCCOc1cccc(c1)C(=O)Nc2ccc(cc2)C(=O)OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N15 compound treatment 2.0959 1.86 22.15 2.1377 1.9 30.21 37.0227 0.9883 3020346 ChemDiv3_001005 COc1ccccc1N2C(=O)S/C(=C\c3ccccc3)/C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N16 compound treatment 1.8598 1.63 19.34 1.4196 1.18 18.81 26.9742 0.9999 1373892 ChemDiv3_001006 CC(=C)Cn1c(SCC(=O)NN)nc2ccccc2c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N17 compound treatment 0.193 -0.0393 -0.47 0.2089 -0.0266 -0.42 -0.6293 -0.9987 1493653 ChemDiv3_001007 CC(C)c1ccccc1NC(=O)c2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N18 compound treatment 1.7892 1.56 18.5 1.7091 1.47 23.4 29.6321 0.9932 3118454 ChemDiv3_001008 CC(=O)N(/C=C/1\SC(=S)N(Cc2ccccc2)C1=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N19 compound treatment 0.2184 -0.0139 -0.17 0.2086 -0.0269 -0.43 -0.4192 -0.9148 1232650 ChemDiv3_001009 CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N20 compound treatment 0.2442 0.0119 0.14 0.2116 -0.0239 -0.38 -0.1687 -0.4165 3118455 ChemDiv3_001010 CC1(C)CC(=O)C(=CNCc2cccnc2)C(=O)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N21 compound treatment 2.397 2.16 25.73 2.3617 2.13 33.77 42.0686 0.991 3118456 ChemDiv3_001011 CN1CCN(CC1)NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)/C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N22 compound treatment 0.1791 -0.0532 -0.63 0.1858 -0.0497 -0.79 -1.0055 -0.994 1118985 ChemDiv3_001012 COc1ccccc1NC(=O)C2(CC3CC4CC(C3)C2)C4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N23 mock treatment 0.2252 -0.00713 -0.08 0.2377 0.0022 0.03 -0.0352 -0.3845 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 N24 mock treatment 0.2211 -0.0112 -0.13 0.2287 -0.0068 -0.11 -0.1708 -0.9945 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O01 compound treatment 0.1794 -0.0529 -0.63 0.1743 -0.0612 -0.97 -1.1321 -0.9778 3118457 ChemDiv3_001013 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2NC(=O)c3ccccc3Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O02 compound treatment 0.2982 0.0659 0.78 0.2733 0.0378 0.6 0.978 0.9914 3020347 ChemDiv3_001014 OC(=O)c1ccc(cc1)c2ccc(/C=C/3\Sc4ccccc4C3=O)o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O03 compound treatment 0.2114 -0.0209 -0.25 0.2183 -0.0172 -0.27 -0.3691 -0.9989 1433689 ChemDiv3_001015 COc1ccc(cc1OC)C2CC(=NN2C=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O04 compound treatment 0.2167 -0.0156 -0.19 0.2322 -0.0033 -0.05 -0.1684 -0.8727 1216374 ChemDiv3_001016 CC1(C)CC(=CC(C)(C)N1)c2ccc(s2)C3=CC(C)(C)NC(C)(C)C3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O05 compound treatment 0.6091 0.377 4.48 0.2456 0.0101 0.16 3.2796 0.732 1687051 ChemDiv3_001017 Oc1cccc(c1)c2nc3ccc4ccccc4c3c5CCCCc25 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O06 compound treatment 0.3915 0.159 1.89 0.3868 0.151 2.4 3.0367 0.993 3020348 ChemDiv3_001018 CCc1cc2c[n+](sc2s1)C3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O07 compound treatment 0.2107 -0.0216 -0.26 0.2717 0.0362 0.57 0.2248 0.3569 1282936 ChemDiv3_001019 Cc1cc(=O)oc2cc(OCC(=O)O)ccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O08 compound treatment 0.3006 0.0683 0.81 0.2329 -0.0026 -0.04 0.5445 0.6702 1606633 ChemDiv3_001020 CC(=O)Oc1cncc(c1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O09 compound treatment 0.1979 -0.0344 -0.41 0.2182 -0.0173 -0.27 -0.4836 -0.9813 1192059 ChemDiv3_001021 O=C(NCc1ccccc1)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O10 compound treatment 0.2416 0.00927 0.11 0.2244 -0.0111 -0.18 -0.0468 -0.225 1475559 ChemDiv3_001022 COc1ccc(cc1)C(=O)NCC#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O11 compound treatment 0.206 -0.0263 -0.31 0.1858 -0.0497 -0.79 -0.7794 -0.9179 1080178 ChemDiv3_001023 Clc1ccc(cc1)C(=O)NC(=S)Nc2ccccc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O12 compound treatment 0.2354 0.00307 0.04 0.2554 0.0199 0.32 0.2493 0.7836 3118458 ChemDiv3_001024 Clc1ccc(/C=N/c2nc3ccccc3n2CC=C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O13 compound treatment 0.1748 -0.0575 -0.68 0.239 0.0035 0.06 -0.4442 -0.6475 1649330 ChemDiv3_001025 O=C(CNC(=O)c1ccccc1)N2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O14 compound treatment 0.2359 0.00357 0.04 0.2157 -0.0198 -0.31 -0.1924 -0.6062 3118459 ChemDiv3_001026 COc1ccccc1n2cnc3cc(/N=C/c4ccccc4O)ccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O15 compound treatment 0.2181 -0.0142 -0.17 0.2552 0.0197 0.31 0.1016 0.2858 1328150 ChemDiv3_001027 Cc1ccc(cc1)N(C2CS(=O)(=O)CC2OC(=O)c3ccccc3)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O16 compound treatment 0.2203 -0.012 -0.14 0.2455 0.01 0.16 0.0112 0.0524 1283075 ChemDiv3_001028 COc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O17 compound treatment 0.2081 -0.0242 -0.29 0.184 -0.0515 -0.82 -0.782 -0.9018 3118460 ChemDiv3_001029 Cc1ccccc1NC(=O)/C=C/c2ccc3OCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O18 compound treatment 1.5439 1.31 15.59 0.6554 0.42 6.67 15.7373 0.9282 1317231 ChemDiv3_001030 NNC(=O)CNC(=O)C1COc2ccccc2O1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O19 compound treatment 0.1881 -0.0442 -0.53 0.1711 -0.0644 -1.02 -1.0949 -0.9521 1195157 ChemDiv3_001031 COc1ccc(CCNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O20 compound treatment 1.7427 1.51 17.95 0.83 0.594 9.44 19.3687 0.955 3020350 ChemDiv3_001032 OC(=O)C/1=NN(C(=O)\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O21 compound treatment 0.1692 -0.0631 -0.75 0.1723 -0.0632 -1.0 -1.2403 -0.9897 1154870 ChemDiv3_001033 COc1ccc(NC(=O)COc2ccc(C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O22 compound treatment 0.2229 -0.00943 -0.11 0.2348 -7.03E-4 -0.01 -0.0871 -0.7737 1195792 ChemDiv3_001034 CCNS(=O)(=O)c1ccc-2c(c1)C(=O)c3cc(ccc32)S(=O)(=O)NCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O23 mock treatment 0.2144 -0.0179 -0.21 0.2583 0.0228 0.36 0.1054 0.2508 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 O24 mock treatment 0.2197 -0.0126 -0.15 0.2228 -0.0127 -0.2 -0.2488 -0.9894 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P01 compound treatment 0.2014 -0.0309 -0.37 0.2303 -0.0052 -0.08 -0.3183 -0.845 1266216 ChemDiv3_001035 Cc1cccc(C)c1OC(=O)CN2C(=O)c3ccccc3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P02 compound treatment 0.1799 -0.0524 -0.62 0.18 -0.0555 -0.88 -1.0639 -0.9856 3118461 ChemDiv3_001036 Cc1ccccc1OCCn2c(S)nc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P03 compound treatment 0.2456 0.0133 0.16 0.2657 0.0302 0.48 0.4507 0.8926 1270060 ChemDiv3_001037 O=C(NC1CCCC1)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P04 compound treatment 0.1854 -0.0469 -0.56 0.1882 -0.0473 -0.75 -0.9256 -0.9892 3020351 ChemDiv3_001038 Cc1ccccc1N/C(=N\S(=O)(=O)c2ccccc2)/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P05 compound treatment 0.2998 0.0675 0.8 0.3622 0.127 2.01 1.9898 0.9186 1725017 ChemDiv3_001039 COc1ccc(CC(C)CC(=O)Nc2ccc(I)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P06 compound treatment 1.0532 0.821 9.76 0.3712 0.136 2.16 8.4221 0.843 1202851 ChemDiv3_001040 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4ccccc4Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P07 compound treatment 0.1602 -0.0721 -0.86 0.1221 -0.113 -1.8 -1.8797 -0.9424 1528263 ChemDiv3_001041 COc1ccc(NCC(O)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24)c(OC)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P08 compound treatment 0.2098 -0.0225 -0.27 0.2122 -0.0233 -0.37 -0.451 -0.9874 1730700 ChemDiv3_001042 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P09 compound treatment 0.1668 -0.0655 -0.78 0.1684 -0.0671 -1.07 -1.3043 -0.9881 3020380 ChemDiv3_001043 COc1ccc-2c(c1)C(=NN)c3cc(OC)ccc32 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P10 compound treatment 1.6188 1.39 16.48 1.6839 1.45 23.0 27.9171 0.9866 3118462 ChemDiv3_001044 OC(=O)CCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3Cl)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P11 compound treatment 0.2191 -0.0132 -0.16 0.2123 -0.0232 -0.37 -0.3717 -0.9279 1544835 ChemDiv3_001045 CC(C)OC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P12 compound treatment 0.2328 4.72E-4 0.01 0.2318 -0.0037 -0.06 -0.0376 -0.6368 3118463 ChemDiv3_001046 CCN1/C(=C\2/SC(=S)N(N)C2=O)/C=Cc3cc(C)ccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P13 compound treatment 0.2134 -0.0189 -0.22 0.2487 0.0132 0.21 -0.0109 -0.0353 3118464 ChemDiv3_001047 CCS(=O)(=O)CCc1nnc(NC(=O)Nc2cccc(c2)C(F)(F)F)s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P14 compound treatment 0.1436 -0.0887 -1.05 0.1375 -0.098 -1.56 -1.8462 -0.982 1403310 ChemDiv3_001048 CCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P15 compound treatment 2.3617 2.13 25.31 2.4035 2.17 34.43 42.2414 0.9885 3118465 ChemDiv3_001049 COc1ccc(/C=C/2\SC(=O)N(C2=O)c3ccc(C)cc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P16 compound treatment 0.3749 0.143 1.69 0.3846 0.149 2.37 2.8725 0.9865 3020381 ChemDiv3_001050 CN(C)c1ccc(/C=C/c2ccncc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P17 compound treatment 0.1993 -0.033 -0.39 0.2189 -0.0166 -0.26 -0.464 -0.9813 1724755 ChemDiv3_001051 CCc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P18 compound treatment 0.2506 0.0183 0.22 0.2642 0.0287 0.46 0.4758 0.9425 3020382 ChemDiv3_001052 CN1C(=O)/C(=C/Nc2ccccc2)/OC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P19 compound treatment 0.1446 -0.0877 -1.04 0.1488 -0.0867 -1.38 -1.7109 -0.9906 1157486 ChemDiv3_001053 Cc1cccc(NC(=O)CCOc2ccccc2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P20 compound treatment 0.1675 -0.0648 -0.77 0.1776 -0.0579 -0.92 -1.1951 -0.9961 1218521 ChemDiv3_001054 CCOP(=S)(OCC)SCSn1c(=O)oc2cc(Cl)ccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P21 compound treatment 2.2245 1.99 23.68 2.2713 2.04 32.33 39.6038 0.9883 3118466 ChemDiv3_001055 O=C/1N(C(=S)S\C1=C\c2cccs2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P22 compound treatment 1.4007 1.17 13.89 0.8632 0.628 9.97 16.8676 0.9868 3020383 ChemDiv3_001056 CC(Oc1ccc(Br)cc1)C(=O)NN 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P23 mock treatment 0.1996 -0.0327 -0.39 0.2217 -0.0138 -0.22 -0.43 -0.9632 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2003 P24 mock treatment 0.2046 -0.0277 -0.33 0.2082 -0.0273 -0.43 -0.5396 -0.9908 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A01 compound treatment 0.2521 0.00724 0.09 0.2228 -0.00775 -0.12 -0.0262 -0.1746 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A02 compound treatment 0.3325 0.0876 1.04 0.2376 0.00705 0.11 0.8156 0.7786 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A03 compound treatment 0.2535 0.00864 0.1 0.2542 0.0236 0.38 0.3382 0.8686 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A04 compound treatment 0.4628 0.218 2.59 0.4464 0.216 3.43 4.2555 0.9904 3118598 ChemDiv3_001060 CC1=Nc2ccc(cc2C1(C)C)C(F)(F)F.[O-][N+](=O)c1cc([N+](=O)[O-])c([O-])c(c1)[N+](=O)[O-] 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A05 compound treatment 0.2146 -0.0303 -0.36 0.1604 -0.0702 -1.11 -1.0421 -0.8901 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A06 compound treatment 0.1786 -0.0663 -0.79 0.1886 -0.042 -0.67 -1.028 -0.9965 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A07 compound treatment 0.1723 -0.0726 -0.86 0.1718 -0.0588 -0.93 -1.2696 -0.9992 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A08 compound treatment 0.2636 0.0187 0.22 0.2352 0.00465 0.07 0.2097 0.8936 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A09 compound treatment 1.8762 1.63 19.39 1.0192 0.789 12.53 22.5656 0.9777 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A10 compound treatment 0.2688 0.0239 0.28 0.2567 0.0261 0.42 0.4948 0.983 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A11 compound treatment 0.2627 0.0178 0.21 0.1801 -0.0505 -0.8 -0.4167 -0.5027 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A12 compound treatment 0.317 0.0721 0.86 0.2423 0.0117 0.19 0.7381 0.8413 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A13 compound treatment 0.2431 -0.00176 -0.02 0.2246 -0.00595 -0.09 -0.0816 -0.8431 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A14 compound treatment 0.2454 5.41E-4 0.01 0.2517 0.0211 0.34 0.242 0.7205 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A15 compound treatment 0.2356 -0.00926 -0.11 0.2179 -0.0127 -0.2 -0.2199 -0.9598 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A16 compound treatment 0.4018 0.157 1.87 0.2958 0.0652 1.04 2.0516 0.9615 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A17 compound treatment 0.4301 0.185 2.2 0.3194 0.0888 1.41 2.5544 0.9769 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A18 compound treatment 0.7387 0.494 5.87 0.6841 0.454 7.2 9.2434 0.9948 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A19 compound treatment 0.231 -0.0139 -0.16 0.2044 -0.0262 -0.42 -0.4102 -0.918 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A20 compound treatment 1.7045 1.46 17.35 1.1038 0.873 13.87 22.0728 0.9939 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A21 compound treatment 0.3013 0.0564 0.67 0.237 0.00645 0.1 0.5467 0.8057 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A22 compound treatment 0.3483 0.103 1.23 0.2755 0.0449 0.71 1.374 0.9666 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A23 mock treatment 0.2142 -0.0307 -0.36 0.2195 -0.0111 -0.18 -0.3818 -0.9439 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 A24 mock treatment 0.2588 0.0139 0.17 0.2281 -0.00245 -0.04 0.0896 0.5265 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B01 compound treatment 0.2533 0.00844 0.1 0.1895 -0.0411 -0.65 -0.3901 -0.5914 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B02 compound treatment 0.2578 0.0129 0.15 0.2436 0.013 0.21 0.2553 0.9892 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B03 compound treatment 0.2819 0.037 0.44 0.279 0.0484 0.77 0.8553 0.9649 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B04 compound treatment 0.8352 0.59 7.02 0.4406 0.21 3.34 7.3198 0.9422 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B05 compound treatment 1.6933 1.45 17.21 1.6383 1.41 22.36 27.9813 0.9917 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B06 compound treatment 0.2199 -0.025 -0.3 0.1715 -0.0591 -0.94 -0.8729 -0.8874 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B07 compound treatment 0.3153 0.0704 0.84 0.25 0.0194 0.31 0.8103 0.9082 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B08 compound treatment 0.2216 -0.0233 -0.28 0.2293 -0.00125 -0.02 -0.2095 -0.7561 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B09 compound treatment 0.2711 0.0262 0.31 0.202 -0.0286 -0.45 -0.1002 -0.182 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B10 compound treatment 0.6687 0.424 5.04 0.2577 0.0271 0.43 3.8666 0.7648 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B11 compound treatment 0.1626 -0.0823 -0.98 0.1726 -0.058 -0.92 -1.3421 -0.9995 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B12 compound treatment 0.519 0.274 3.26 0.5101 0.28 4.44 5.4431 0.9884 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B13 compound treatment 0.3442 0.0993 1.18 0.2691 0.0385 0.61 1.2677 0.9532 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B14 compound treatment 1.2926 1.05 12.45 0.5571 0.327 5.19 12.4718 0.9246 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B15 compound treatment 0.25 0.00514 0.06 0.2217 -0.00885 -0.14 -0.0562 -0.3668 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B16 compound treatment 0.3141 0.0692 0.82 0.3154 0.0848 1.35 1.5347 0.972 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B17 compound treatment 0.1543 -0.0906 -1.08 0.1322 -0.0984 -1.56 -1.8655 -0.9835 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B18 compound treatment 0.2543 0.00944 0.11 0.2352 0.00465 0.07 0.1315 0.9794 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B19 compound treatment 0.2023 -0.0426 -0.51 0.1986 -0.032 -0.51 -0.7165 -1.0 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B20 compound treatment 0.2362 -0.00866 -0.1 0.2124 -0.0182 -0.29 -0.2766 -0.9037 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B21 compound treatment 0.2508 0.00594 0.07 0.2127 -0.0179 -0.28 -0.1506 -0.5153 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B22 compound treatment 0.1427 -0.102 -1.21 0.1677 -0.0629 -1.0 -1.5644 -0.9953 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B23 mock treatment 0.2499 0.00504 0.06 0.2111 -0.0195 -0.31 -0.1761 -0.5596 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 B24 mock treatment 0.2021 -0.0428 -0.51 0.2096 -0.021 -0.33 -0.5946 -0.9789 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C01 compound treatment 0.2674 0.0225 0.27 0.2256 -0.00495 -0.08 0.1338 0.4792 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C02 compound treatment 0.2909 0.046 0.55 0.2333 0.00275 0.04 0.4177 0.7611 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C03 compound treatment 0.2677 0.0228 0.27 0.2655 0.0349 0.56 0.5844 0.9459 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C04 compound treatment 0.2726 0.0277 0.33 0.2667 0.0361 0.57 0.6391 0.9653 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C05 compound treatment 0.2546 0.00974 0.12 0.2234 -0.00715 -0.11 0.0015 0.0094 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C06 compound treatment 0.2704 0.0255 0.3 0.2399 0.00935 0.15 0.3196 0.9459 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C07 compound treatment 0.2423 -0.00256 -0.03 0.2316 0.00105 0.02 -0.0098 -0.2813 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C08 compound treatment 0.2446 -2.59E-4 0.0 0.2425 0.0119 0.19 0.132 0.6955 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C09 compound treatment 0.2194 -0.0255 -0.3 0.2252 -0.00535 -0.09 -0.2741 -0.872 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C10 compound treatment 0.333 0.0881 1.05 0.3019 0.0713 1.13 1.5419 0.9992 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C11 compound treatment 0.2578 0.0129 0.15 0.2267 -0.00385 -0.06 0.0655 0.3956 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C12 compound treatment 0.3052 0.0603 0.72 0.2716 0.041 0.65 0.968 0.9989 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C13 compound treatment 0.2217 -0.0232 -0.28 0.2231 -0.00745 -0.12 -0.2783 -0.9289 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C14 compound treatment 2.1378 1.89 22.5 2.0823 1.85 29.41 36.7029 0.9912 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C15 compound treatment 0.1929 -0.052 -0.62 0.1882 -0.0424 -0.67 -0.9123 -0.9991 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C16 compound treatment 2.326 2.08 24.73 2.1755 1.94 30.89 39.3311 0.9939 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C17 compound treatment 0.2093 -0.0356 -0.42 0.196 -0.0346 -0.55 -0.6869 -0.9917 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C18 compound treatment 0.4756 0.231 2.74 0.416 0.185 2.95 4.0216 0.9994 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C19 compound treatment 0.2966 0.0517 0.61 0.2572 0.0266 0.42 0.7341 0.9834 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C20 compound treatment 0.2835 0.0386 0.46 0.2676 0.037 0.59 0.7408 0.9925 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C21 compound treatment 0.4022 0.157 1.87 0.2817 0.0511 0.81 1.8966 0.9303 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C22 compound treatment 0.396 0.151 1.8 0.264 0.0334 0.53 1.6457 0.8786 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C23 mock treatment 0.2707 0.0258 0.31 0.2297 -8.53E-4 -0.01 0.2076 0.6753 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 C24 mock treatment 0.2685 0.0236 0.28 0.2308 2.47E-4 0.0 0.2014 0.7169 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D01 compound treatment 0.2717 0.0268 0.32 0.2074 -0.0232 -0.37 -0.0345 -0.0708 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D02 compound treatment 0.2495 0.00464 0.06 0.1967 -0.0339 -0.54 -0.3412 -0.6313 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D03 compound treatment 0.4017 0.157 1.86 0.3003 0.0697 1.11 2.1013 0.9691 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D04 compound treatment 0.2442 -6.59E-4 -0.01 0.2739 0.0433 0.69 0.4813 0.699 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D05 compound treatment 0.2818 0.0369 0.44 0.2593 0.0287 0.46 0.6333 0.9998 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D06 compound treatment 0.2688 0.0239 0.28 0.256 0.0254 0.4 0.487 0.9852 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D07 compound treatment 1.428 1.18 14.06 1.7079 1.48 23.46 26.5335 0.97 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D08 compound treatment 0.2156 -0.0293 -0.35 0.2304 -1.53E-4 0.0 -0.2476 -0.712 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D09 compound treatment 0.2388 -0.00606 -0.07 0.3334 0.103 1.63 1.1041 0.6753 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D10 compound treatment 0.2386 -0.00626 -0.07 0.2256 -0.00495 -0.08 -0.1082 -0.9996 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D11 compound treatment 0.2605 0.0156 0.19 0.2296 -9.53E-4 -0.02 0.1207 0.6474 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D12 compound treatment 0.2318 -0.0131 -0.16 0.2531 0.0225 0.36 0.1435 0.3676 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D13 compound treatment 0.2899 0.045 0.54 0.2767 0.0461 0.73 0.8967 0.9881 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D14 compound treatment 0.2448 -5.94E-5 0.0 0.2592 0.0286 0.45 0.3212 0.706 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D15 compound treatment 0.201 -0.0439 -0.52 0.1977 -0.0329 -0.52 -0.7375 -1.0 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D16 compound treatment 0.2589 0.014 0.17 0.2328 0.00225 0.04 0.1432 0.8393 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D17 compound treatment 0.1798 -0.0651 -0.77 0.2436 0.013 0.21 -0.4002 -0.5 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D18 compound treatment 0.2539 0.00904 0.11 0.2329 0.00235 0.04 0.1023 0.8998 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D19 compound treatment 0.2802 0.0353 0.42 0.2638 0.0332 0.53 0.6704 0.9936 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D20 compound treatment 0.2213 -0.0236 -0.28 0.2034 -0.0272 -0.43 -0.5029 -0.9781 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D21 compound treatment 0.2892 0.0443 0.53 0.2706 0.04 0.64 0.8224 0.9956 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D22 compound treatment 0.1436 -0.101 -1.2 0.1298 -0.101 -1.6 -1.9824 -0.9901 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D23 mock treatment 0.3039 0.059 0.7 0.2345 0.00395 0.06 0.5405 0.7672 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 D24 mock treatment 0.2744 0.0295 0.35 0.2482 0.0176 0.28 0.4464 0.9938 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E01 compound treatment 0.4013 0.156 1.86 0.2863 0.0557 0.89 1.9407 0.9424 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E02 compound treatment 0.2673 0.0224 0.27 0.2404 0.00985 0.16 0.2992 0.9677 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E03 compound treatment 0.2342 -0.0107 -0.13 0.1997 -0.0309 -0.49 -0.4361 -0.8616 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E04 compound treatment 0.2916 0.0467 0.56 0.2375 0.00695 0.11 0.4708 0.8313 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E05 compound treatment 0.2369 -0.00796 -0.09 0.232 0.00145 0.02 -0.0506 -0.5202 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E06 compound treatment 0.3973 0.152 1.81 0.3239 0.0933 1.48 2.3293 0.995 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E07 compound treatment 0.2677 0.0228 0.27 0.2311 5.47E-4 0.01 0.1981 0.7294 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E08 compound treatment 0.2994 0.0545 0.65 0.3043 0.0737 1.17 1.2865 0.9611 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E09 compound treatment 2.415 2.17 25.79 2.2088 1.98 31.42 40.453 0.9952 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E10 compound treatment 0.2705 0.0256 0.3 0.2724 0.0418 0.66 0.6854 0.9375 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E11 compound treatment 0.2362 -0.00866 -0.1 0.2212 -0.00935 -0.15 -0.1778 -0.9839 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E12 compound treatment 1.7649 1.52 18.06 0.7774 0.547 8.69 18.9148 0.9437 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E13 compound treatment 0.301 0.0561 0.67 0.265 0.0344 0.55 0.8586 0.9951 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E14 compound treatment 0.2517 0.00684 0.08 0.2715 0.0409 0.65 0.5173 0.7894 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E15 compound treatment 0.2368 -0.00806 -0.1 0.1759 -0.0547 -0.87 -0.6815 -0.7804 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E16 compound treatment 1.6963 1.45 17.25 1.5025 1.27 20.2 26.4815 0.9969 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E17 compound treatment 0.8171 0.572 6.8 0.3732 0.143 2.27 6.4108 0.8943 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E18 compound treatment 0.4 0.155 1.84 0.3804 0.15 2.38 2.9865 0.992 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E19 compound treatment 0.2434 -0.00146 -0.02 0.2358 0.00525 0.08 0.0467 0.5482 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E20 compound treatment 0.386 0.141 1.68 0.3493 0.119 1.89 2.5196 0.9983 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E21 compound treatment 0.3939 0.149 1.77 0.213 -0.0176 -0.28 1.0553 0.5886 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E22 compound treatment 0.1291 -0.116 -1.38 0.1303 -0.1 -1.59 -2.0987 -0.9973 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E23 mock treatment 0.2405 -0.00436 -0.05 0.2282 -0.00235 -0.04 -0.0631 -0.9872 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 E24 mock treatment 0.2339 -0.011 -0.13 0.2767 0.0461 0.73 0.4261 0.5725 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F01 compound treatment 0.2478 0.00294 0.03 0.1848 -0.0458 -0.73 -0.4891 -0.6723 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F02 compound treatment 0.188 -0.0569 -0.68 0.253 0.0224 0.36 -0.2257 -0.2955 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F03 compound treatment 0.2004 -0.0445 -0.53 0.2778 0.0472 0.75 0.157 0.1711 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F04 compound treatment 0.2291 -0.0158 -0.19 0.2219 -0.00865 -0.14 -0.2296 -0.9884 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F05 compound treatment 0.3195 0.0746 0.89 0.268 0.0374 0.59 1.0478 0.9811 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F06 compound treatment 0.251 0.00614 0.07 0.2043 -0.0263 -0.42 -0.2432 -0.5746 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F07 compound treatment 2.2925 2.05 24.33 1.875 1.64 26.12 35.6749 0.9994 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F08 compound treatment 1.9042 1.66 19.72 0.7676 0.537 8.53 19.9754 0.9297 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F09 compound treatment 0.1782 -0.0667 -0.79 0.258 0.0274 0.44 -0.2519 -0.2786 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F10 compound treatment 0.837 0.592 7.04 0.3766 0.146 2.32 6.6162 0.8929 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F11 compound treatment 0.1862 -0.0587 -0.7 0.1894 -0.0412 -0.65 -0.9551 -0.9995 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F12 compound treatment 0.2125 -0.0324 -0.38 0.2389 0.00835 0.13 -0.1782 -0.4381 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F13 compound treatment 0.2844 0.0395 0.47 0.3171 0.0865 1.37 1.3042 0.8978 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F14 compound treatment 0.2922 0.0473 0.56 0.2381 0.00755 0.12 0.4826 0.8389 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F15 compound treatment 0.2721 0.0272 0.32 0.264 0.0334 0.53 0.6045 0.9718 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F16 compound treatment 0.2332 -0.0117 -0.14 0.2623 0.0317 0.5 0.2585 0.4945 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F17 compound treatment 0.4008 0.156 1.85 0.3886 0.158 2.51 3.0854 0.9889 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F18 compound treatment 0.1972 -0.0477 -0.57 0.2631 0.0325 0.52 -0.035 -0.0456 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F19 compound treatment 0.2065 -0.0384 -0.46 0.2274 -0.00315 -0.05 -0.3578 -0.7801 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F20 compound treatment 0.2468 0.00194 0.02 0.2202 -0.0104 -0.16 -0.1 -0.602 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F21 compound treatment 0.4123 0.167 1.99 0.3599 0.129 2.05 2.8597 0.9999 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F22 compound treatment 0.2379 -0.00696 -0.08 0.261 0.0304 0.48 0.2834 0.5778 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F23 mock treatment 0.2639 0.019 0.23 0.2807 0.0501 0.8 0.7232 0.8734 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 F24 mock treatment 0.2537 0.00884 0.11 0.2426 0.012 0.19 0.2096 0.9602 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G01 compound treatment 0.3668 0.122 1.45 0.3363 0.106 1.68 2.2123 0.9973 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G02 compound treatment 1.528 1.28 15.25 0.7511 0.521 8.27 16.6287 0.9586 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G03 compound treatment 0.2215 -0.0234 -0.28 0.2338 0.00325 0.05 -0.1598 -0.5661 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G04 compound treatment 0.2011 -0.0438 -0.52 0.212 -0.0186 -0.29 -0.5761 -0.9638 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G05 compound treatment 0.3252 0.0803 0.95 0.2866 0.056 0.89 1.3046 0.9994 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G06 compound treatment 0.2855 0.0406 0.48 0.2293 -0.00125 -0.02 0.3274 0.6774 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G07 compound treatment 0.2547 0.00984 0.12 0.245 0.0144 0.23 0.2449 0.9511 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G08 compound treatment 1.0398 0.795 9.45 0.4603 0.23 3.65 9.2604 0.9144 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G09 compound treatment 0.2455 6.41E-4 0.01 0.2612 0.0306 0.49 0.3496 0.7181 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G10 compound treatment 0.2918 0.0469 0.56 0.2612 0.0306 0.49 0.7386 0.9977 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G11 compound treatment 0.2097 -0.0352 -0.42 0.1842 -0.0464 -0.74 -0.816 -0.964 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G12 compound treatment 0.3346 0.0897 1.07 0.3009 0.0703 1.12 1.5441 0.9997 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G13 compound treatment 0.2857 0.0408 0.49 0.2713 0.0407 0.65 0.8008 0.9899 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G14 compound treatment 0.2488 0.00394 0.05 0.2872 0.0566 0.9 0.6693 0.7429 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G15 compound treatment 0.6982 0.453 5.39 0.2638 0.0332 0.53 4.183 0.7727 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G16 compound treatment 2.1157 1.87 22.23 2.0894 1.86 29.52 36.597 0.9902 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G17 compound treatment 0.2047 -0.0402 -0.48 0.2057 -0.0249 -0.39 -0.6166 -0.9955 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G18 compound treatment 0.2358 -0.00906 -0.11 0.2246 -0.00595 -0.09 -0.143 -0.9979 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G19 compound treatment 0.4074 0.163 1.93 0.4085 0.178 2.83 3.3643 0.9828 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G20 compound treatment 0.2774 0.0325 0.39 0.2532 0.0226 0.36 0.5278 0.9993 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G21 compound treatment 0.2702 0.0253 0.3 0.2336 0.00305 0.05 0.2472 0.8103 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G22 compound treatment 2.1789 1.93 22.98 0.5473 0.317 5.03 19.8097 0.8419 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G23 mock treatment 0.2617 0.0168 0.2 0.2285 -0.00205 -0.03 0.1185 0.5842 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 G24 mock treatment 0.2409 -0.00396 -0.05 0.2072 -0.0234 -0.37 -0.2955 -0.7905 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H01 compound treatment 0.177 -0.0679 -0.81 0.2126 -0.018 -0.29 -0.7719 -0.9024 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H02 compound treatment 0.2364 -0.00846 -0.1 0.292 0.0614 0.98 0.619 0.6309 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H03 compound treatment 0.2237 -0.0212 -0.25 0.1804 -0.0502 -0.8 -0.741 -0.8872 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H04 compound treatment 0.2029 -0.042 -0.5 0.2179 -0.0127 -0.2 -0.4947 -0.9202 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H05 compound treatment 0.2742 0.0293 0.35 0.276 0.0454 0.72 0.7569 0.9443 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H06 compound treatment 0.2406 -0.00426 -0.05 0.2167 -0.0139 -0.22 -0.1914 -0.8476 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H07 compound treatment 0.7487 0.504 5.99 0.8146 0.584 9.28 10.793 0.9776 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H08 compound treatment 1.6918 1.45 17.2 1.8232 1.59 25.29 30.0452 0.9823 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H09 compound treatment 0.2068 -0.0381 -0.45 0.1878 -0.0428 -0.68 -0.8 -0.9805 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H10 compound treatment 2.471 2.23 26.46 2.429 2.2 34.92 43.3965 0.9906 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H11 compound treatment 0.206 -0.0389 -0.46 0.195 -0.0356 -0.56 -0.7258 -0.995 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H12 compound treatment 0.2767 0.0318 0.38 0.2982 0.0676 1.07 1.0273 0.9019 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H13 compound treatment 0.2169 -0.028 -0.33 0.1923 -0.0383 -0.61 -0.6646 -0.9597 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H14 compound treatment 0.2115 -0.0334 -0.4 0.2308 2.47E-4 0.0 -0.2776 -0.7001 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H15 compound treatment 0.2062 -0.0387 -0.46 0.2391 0.00855 0.14 -0.2289 -0.4778 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H16 compound treatment 0.1856 -0.0593 -0.7 0.209 -0.0216 -0.34 -0.74 -0.9451 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H17 compound treatment 0.1925 -0.0524 -0.62 0.2032 -0.0274 -0.43 -0.7472 -0.9846 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H18 compound treatment 0.1784 -0.0665 -0.79 0.2143 -0.0163 -0.26 -0.741 -0.8918 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H19 compound treatment 0.6048 0.36 4.28 0.1935 -0.0371 -0.59 2.6086 0.6041 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H20 compound treatment 0.2682 0.0233 0.28 0.2014 -0.0292 -0.46 -0.1313 -0.2432 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H21 compound treatment 0.2263 -0.0186 -0.22 0.2006 -0.03 -0.48 -0.4923 -0.9389 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H22 compound treatment 0.2958 0.0509 0.61 0.2459 0.0153 0.24 0.6004 0.92 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H23 mock treatment 0.2292 -0.0157 -0.19 0.1915 -0.0391 -0.62 -0.5702 -0.8805 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 H24 mock treatment 0.231 -0.0139 -0.16 0.1984 -0.0322 -0.51 -0.4776 -0.89 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I01 compound treatment 0.3488 0.104 1.24 0.2866 0.056 0.89 1.5029 0.9871 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I02 compound treatment 0.2766 0.0317 0.38 0.2466 0.016 0.25 0.4469 0.9818 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I03 compound treatment 0.1827 -0.0622 -0.74 0.2048 -0.0258 -0.41 -0.8116 -0.9611 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I04 compound treatment 0.2645 0.0196 0.23 0.2536 0.023 0.37 0.4239 0.9764 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I05 compound treatment 0.2156 -0.0293 -0.35 0.2401 0.00955 0.15 -0.1387 -0.3655 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I06 compound treatment 0.6579 0.413 4.91 0.5312 0.301 4.77 6.8473 0.9999 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I07 compound treatment 0.2399 -0.00496 -0.06 0.2497 0.0191 0.3 0.1734 0.5596 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I08 compound treatment 0.3176 0.0727 0.86 0.2678 0.0372 0.59 1.0296 0.9829 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I09 compound treatment 0.3105 0.0656 0.78 0.2597 0.0291 0.46 0.8789 0.969 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I10 compound treatment 1.0426 0.798 9.48 0.4702 0.24 3.81 9.3951 0.9196 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I11 compound treatment 0.3715 0.127 1.51 0.3824 0.152 2.41 2.7695 0.9742 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I12 compound treatment 0.2724 0.0275 0.33 0.2552 0.0246 0.39 0.5082 0.996 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I13 compound treatment 0.617 0.372 4.42 0.4905 0.26 4.13 6.0465 0.9994 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I14 compound treatment 0.2216 -0.0233 -0.28 0.1724 -0.0582 -0.92 -0.8485 -0.8802 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I15 compound treatment 0.2256 -0.0193 -0.23 0.2563 0.0257 0.41 0.1273 0.2717 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I16 compound treatment 0.2173 -0.0276 -0.33 0.1971 -0.0335 -0.53 -0.6073 -0.973 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I17 compound treatment 0.274 0.0291 0.35 0.245 0.0144 0.23 0.4071 0.98 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I18 compound treatment 0.2643 0.0194 0.23 0.2798 0.0492 0.78 0.7164 0.8785 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I19 compound treatment 2.4556 2.21 26.27 2.5259 2.3 36.45 44.3553 0.9871 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I20 compound treatment 0.3204 0.0755 0.9 0.3423 0.112 1.77 1.8898 0.9501 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I21 compound treatment 2.5998 2.35 27.99 2.5812 2.35 37.33 46.1881 0.9899 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I22 compound treatment 0.2984 0.0535 0.64 0.2538 0.0232 0.37 0.711 0.9665 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I23 mock treatment 0.2991 0.0542 0.64 0.2384 0.00785 0.12 0.5439 0.8285 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 I24 mock treatment 0.2455 6.41E-4 0.01 0.2117 -0.0189 -0.3 -0.2063 -0.6889 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J01 compound treatment 0.2715 0.0266 0.32 0.2363 0.00575 0.09 0.2884 0.8753 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J02 compound treatment 0.2324 -0.0125 -0.15 0.2218 -0.00875 -0.14 -0.203 -0.9995 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J03 compound treatment 0.596 0.351 4.17 0.4135 0.183 2.91 5.0053 0.9843 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J04 compound treatment 0.1848 -0.0601 -0.71 0.2261 -0.00445 -0.07 -0.5547 -0.7734 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J05 compound treatment 0.2628 0.0179 0.21 0.2444 0.0138 0.22 0.3063 0.9999 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J06 compound treatment 0.4667 0.222 2.64 0.4374 0.207 3.29 4.1872 0.9941 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J07 compound treatment 0.2322 -0.0127 -0.15 0.2261 -0.00445 -0.07 -0.1564 -0.9408 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J08 compound treatment 0.2269 -0.018 -0.21 0.2048 -0.0258 -0.41 -0.4401 -0.954 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J09 compound treatment 0.2679 0.023 0.27 0.1971 -0.0335 -0.53 -0.1821 -0.3046 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J10 compound treatment 0.5175 0.273 3.24 0.4214 0.191 3.03 4.4344 0.9994 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J11 compound treatment 0.2749 0.03 0.36 0.228 -0.00255 -0.04 0.2238 0.6228 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J12 compound treatment 0.2515 0.00664 0.08 0.2119 -0.0187 -0.3 -0.1537 -0.5013 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J13 compound treatment 0.235 -0.00986 -0.12 0.2253 -0.00525 -0.08 -0.1418 -0.9861 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J14 compound treatment 0.2162 -0.0287 -0.34 0.2494 0.0188 0.3 -0.0292 -0.0644 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J15 compound treatment 0.2487 0.00384 0.05 0.2369 0.00635 0.1 0.1036 0.9358 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J16 compound treatment 0.2325 -0.0124 -0.15 0.2205 -0.0101 -0.16 -0.2168 -0.9991 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J17 compound treatment 0.2358 -0.00906 -0.11 0.2029 -0.0277 -0.44 -0.3867 -0.8551 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J18 compound treatment 0.1847 -0.0602 -0.71 0.2203 -0.0103 -0.16 -0.6207 -0.8465 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J19 compound treatment 0.4241 0.179 2.13 0.2544 0.0238 0.38 1.774 0.82 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J20 compound treatment 0.1494 -0.0955 -1.13 0.1694 -0.0612 -0.97 -1.489 -0.997 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J21 compound treatment 0.2959 0.051 0.61 0.3294 0.0988 1.57 1.539 0.9144 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J22 compound treatment 0.2207 -0.0242 -0.29 0.2407 0.0101 0.16 -0.0891 -0.2705 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J23 mock treatment 0.2785 0.0336 0.4 0.2561 0.0255 0.41 0.5696 1.0 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 J24 mock treatment 0.2435 -0.00136 -0.02 0.2195 -0.0111 -0.18 -0.1356 -0.7689 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K01 compound treatment 1.7238 1.48 17.58 1.0622 0.832 13.21 21.7678 0.9901 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K02 compound treatment 0.29 0.0451 0.54 0.2779 0.0473 0.75 0.9111 0.9863 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K03 compound treatment 0.2575 0.0126 0.15 0.225 -0.00555 -0.09 0.0439 0.2518 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K04 compound treatment 0.2352 -0.00966 -0.11 0.1471 -0.0835 -1.33 -1.0184 -0.7655 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K05 compound treatment 0.2091 -0.0358 -0.42 0.2013 -0.0293 -0.46 -0.629 -0.999 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K06 compound treatment 0.2749 0.03 0.36 0.2281 -0.00245 -0.04 0.2249 0.6262 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K07 compound treatment 0.3796 0.135 1.6 0.2958 0.0652 1.04 1.865 0.9778 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K08 compound treatment 0.318 0.0731 0.87 0.2786 0.048 0.76 1.1542 0.9979 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K09 compound treatment 1.6146 1.37 16.28 1.8244 1.59 25.31 29.41 0.9772 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K10 compound treatment 0.9255 0.681 8.09 0.3224 0.0918 1.46 6.7512 0.8214 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K11 compound treatment 0.2089 -0.036 -0.43 0.23 -5.53E-4 -0.01 -0.3084 -0.7215 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K12 compound treatment 0.3107 0.0658 0.78 0.2609 0.0303 0.48 0.8941 0.9729 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K13 compound treatment 0.2283 -0.0166 -0.2 0.2417 0.0111 0.18 -0.014 -0.0528 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K14 compound treatment 0.435 0.19 2.26 0.372 0.141 2.25 3.1863 1.0 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K15 compound treatment 0.213 -0.0319 -0.38 0.2286 -0.00195 -0.03 -0.2897 -0.7625 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K16 compound treatment 0.2625 0.0176 0.21 0.2379 0.00735 0.12 0.2307 0.9617 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K17 compound treatment 0.2059 -0.039 -0.46 0.1747 -0.0559 -0.89 -0.9546 -0.954 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K18 compound treatment 0.2533 0.00844 0.1 0.2114 -0.0192 -0.3 -0.1442 -0.4501 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K19 compound treatment 2.4075 2.16 25.7 2.4647 2.23 35.48 43.2638 0.9875 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K20 compound treatment 0.1835 -0.0614 -0.73 0.1795 -0.0511 -0.81 -1.089 -0.9986 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K21 compound treatment 0.2163 -0.0286 -0.34 0.2351 0.00455 0.07 -0.1889 -0.5445 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K22 compound treatment 0.284 0.0391 0.47 0.2527 0.0221 0.35 0.5776 0.9905 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K23 mock treatment 0.2596 0.0147 0.18 0.2742 0.0436 0.69 0.614 0.8588 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 K24 mock treatment 0.2403 -0.00456 -0.05 0.25 0.0194 0.31 0.1801 0.5743 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L01 compound treatment 0.2259 -0.019 -0.23 0.1949 -0.0357 -0.57 -0.5597 -0.9184 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L02 compound treatment 0.2365 -0.00836 -0.1 0.2373 0.00675 0.11 0.0055 0.0378 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L03 compound treatment 0.1998 -0.0451 -0.54 0.163 -0.0676 -1.07 -1.1373 -0.9485 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L04 compound treatment 0.2024 -0.0425 -0.5 0.2352 0.00465 0.07 -0.3046 -0.5973 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L05 compound treatment 0.2834 0.0385 0.46 0.2331 0.00255 0.04 0.3525 0.7666 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L06 compound treatment 2.6944 2.45 29.11 2.5386 2.31 36.66 46.5047 0.9935 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L07 compound treatment 0.2337 -0.0112 -0.13 0.2056 -0.025 -0.4 -0.374 -0.895 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L08 compound treatment 0.2261 -0.0188 -0.22 0.2301 -4.53E-4 -0.01 -0.1627 -0.7296 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L09 compound treatment 0.2709 0.026 0.31 0.2378 0.00725 0.12 0.3002 0.9092 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L10 compound treatment 1.5675 1.32 15.72 1.0766 0.846 13.44 20.6161 0.997 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L11 compound treatment 0.2357 -0.00916 -0.11 0.2038 -0.0268 -0.42 -0.3774 -0.8605 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L12 compound treatment 1.7253 1.48 17.59 1.6267 1.4 22.17 28.12 0.9934 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L13 compound treatment 0.2171 -0.0278 -0.33 0.1796 -0.051 -0.81 -0.8055 -0.9217 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L14 compound treatment 0.1774 -0.0675 -0.8 0.2001 -0.0305 -0.48 -0.9089 -0.9707 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L15 compound treatment 0.1943 -0.0506 -0.6 0.1821 -0.0485 -0.77 -0.969 -0.9925 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L16 compound treatment 0.2061 -0.0388 -0.46 0.2321 0.00155 0.02 -0.3083 -0.6684 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L17 compound treatment 0.3686 0.124 1.47 0.3085 0.0779 1.24 1.9152 0.9963 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L18 compound treatment 0.1984 -0.0465 -0.55 0.2009 -0.0297 -0.47 -0.7234 -0.9969 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L19 compound treatment 1.133 0.888 10.55 0.5223 0.292 4.63 10.7398 0.9317 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L20 compound treatment 0.1647 -0.0802 -0.95 0.1634 -0.0672 -1.07 -1.4278 -0.9984 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L21 compound treatment 0.217 -0.0279 -0.33 0.2668 0.0362 0.58 0.173 0.2604 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L22 compound treatment 0.2092 -0.0357 -0.42 0.2249 -0.00565 -0.09 -0.3631 -0.8383 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L23 mock treatment 0.2193 -0.0256 -0.3 0.2282 -0.00235 -0.04 -0.2412 -0.7882 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 L24 mock treatment 0.2181 -0.0268 -0.32 0.2188 -0.0118 -0.19 -0.3569 -0.9678 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M01 compound treatment 0.3477 0.103 1.22 0.2545 0.0239 0.38 1.1331 0.8853 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M02 compound treatment 0.24 -0.00486 -0.06 0.2192 -0.0114 -0.18 -0.1683 -0.8891 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M03 compound treatment 2.0198 1.77 21.09 1.9556 1.73 27.4 34.2885 0.9917 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M04 compound treatment 1.5526 1.31 15.54 1.2387 1.01 16.01 22.3113 0.9999 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M05 compound treatment 0.5233 0.278 3.31 0.3468 0.116 1.85 3.6453 0.962 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M06 compound treatment 0.2237 -0.0212 -0.25 0.254 0.0234 0.37 0.0855 0.1903 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M07 compound treatment 0.2123 -0.0326 -0.39 0.2443 0.0137 0.22 -0.1192 -0.2684 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M08 compound treatment 0.2192 -0.0257 -0.3 0.2471 0.0165 0.26 -0.0298 -0.074 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M09 compound treatment 0.2273 -0.0176 -0.21 0.2162 -0.0144 -0.23 -0.3087 -0.999 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M10 compound treatment 0.2278 -0.0171 -0.2 0.2694 0.0388 0.62 0.2929 0.451 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M11 compound treatment 0.2347 -0.0102 -0.12 0.2128 -0.0178 -0.28 -0.2847 -0.9284 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M12 compound treatment 0.2452 3.41E-4 0.0 0.2134 -0.0172 -0.27 -0.1898 -0.6965 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M13 compound treatment 0.1224 -0.122 -1.46 0.1292 -0.101 -1.61 -2.1673 -0.9987 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M14 compound treatment 0.2422 -0.00266 -0.03 0.257 0.0264 0.42 0.2747 0.6521 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M15 compound treatment 0.2056 -0.0393 -0.47 0.2106 -0.02 -0.32 -0.554 -0.9822 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M16 compound treatment 0.2169 -0.028 -0.33 0.2106 -0.02 -0.32 -0.459 -0.9997 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M17 compound treatment 0.2196 -0.0253 -0.3 0.2081 -0.0225 -0.36 -0.4644 -0.9963 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M18 compound treatment 0.2649 0.02 0.24 0.2634 0.0328 0.52 0.5373 0.9369 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M19 compound treatment 0.191 -0.0539 -0.64 0.1783 -0.0523 -0.83 -1.0394 -0.9918 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M20 compound treatment 0.2682 0.0233 0.28 0.2479 0.0173 0.28 0.391 1.0 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M21 compound treatment 0.1774 -0.0675 -0.8 0.1856 -0.045 -0.71 -1.0717 -0.9983 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M22 compound treatment 0.2556 0.0107 0.13 0.2273 -0.00325 -0.05 0.0537 0.3901 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M23 mock treatment 0.246 0.00114 0.01 0.2256 -0.00495 -0.08 -0.046 -0.5768 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 M24 mock treatment 0.2596 0.0147 0.18 0.2445 0.0139 0.22 0.2805 0.9933 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N01 compound treatment 2.0057 1.76 20.93 1.4578 1.23 19.49 28.5795 0.9994 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N02 compound treatment 0.2243 -0.0206 -0.24 0.1942 -0.0364 -0.58 -0.581 -0.9268 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N03 compound treatment 0.2175 -0.0274 -0.33 0.2187 -0.0119 -0.19 -0.363 -0.9662 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N04 compound treatment 0.2138 -0.0311 -0.37 0.2211 -0.00945 -0.15 -0.3672 -0.9214 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N05 compound treatment 0.2229 -0.022 -0.26 0.2177 -0.0129 -0.2 -0.3289 -0.9926 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N06 compound treatment 0.1717 -0.0732 -0.87 0.1963 -0.0343 -0.54 -0.9995 -0.9745 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N07 compound treatment 0.2521 0.00724 0.09 0.2422 0.0116 0.18 0.1916 0.9394 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N08 compound treatment 0.2092 -0.0357 -0.42 0.215 -0.0156 -0.25 -0.4743 -0.967 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N09 compound treatment 0.2479 0.00304 0.04 0.2063 -0.0243 -0.39 -0.2468 -0.638 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N10 compound treatment 0.9554 0.711 8.44 0.2441 0.0135 0.22 6.1231 0.7249 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N11 compound treatment 0.2878 0.0429 0.51 0.2437 0.0131 0.21 0.5085 0.9222 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N12 compound treatment 2.2814 2.04 24.2 2.0951 1.86 29.61 38.0534 0.995 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N13 compound treatment 0.2488 0.00394 0.05 0.24 0.00945 0.15 0.1392 0.8857 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N14 compound treatment 0.1985 -0.0464 -0.55 0.1848 -0.0458 -0.73 -0.9034 -0.9907 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N15 compound treatment 0.1451 -0.0998 -1.19 0.1515 -0.0791 -1.26 -1.7261 -0.9996 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N16 compound treatment 0.1949 -0.05 -0.59 0.2276 -0.00295 -0.05 -0.453 -0.7606 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N17 compound treatment 0.2489 0.00404 0.05 0.2157 -0.0149 -0.24 -0.1329 -0.5519 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N18 compound treatment 0.2211 -0.0238 -0.28 0.2019 -0.0287 -0.46 -0.5214 -0.9737 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N19 compound treatment 0.2233 -0.0216 -0.26 0.2199 -0.0107 -0.17 -0.3008 -0.9797 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N20 compound treatment 0.1864 -0.0585 -0.69 0.1645 -0.0661 -1.05 -1.2331 -0.98 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N21 compound treatment 0.2232 -0.0217 -0.26 0.2115 -0.0191 -0.3 -0.396 -0.9968 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N22 compound treatment 0.2033 -0.0416 -0.49 0.1942 -0.0364 -0.58 -0.7575 -0.997 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N23 mock treatment 0.2338 -0.0111 -0.13 0.2324 0.00185 0.03 -0.0722 -0.5361 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 N24 mock treatment 0.2073 -0.0376 -0.45 0.2747 0.0441 0.7 0.1802 0.2168 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O01 compound treatment 0.2823 0.0374 0.44 0.2528 0.0222 0.35 0.5645 0.9935 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O02 compound treatment 0.2089 -0.036 -0.43 0.181 -0.0496 -0.79 -0.8587 -0.9588 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O03 compound treatment 2.2852 2.04 24.25 2.0782 1.85 29.34 37.8956 0.9955 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O04 compound treatment 0.2185 -0.0264 -0.31 0.1974 -0.0332 -0.53 -0.5938 -0.9692 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O05 compound treatment 0.1912 -0.0537 -0.64 0.2318 0.00125 0.02 -0.4369 -0.6848 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O06 compound treatment 0.226 -0.0189 -0.22 0.2188 -0.0118 -0.19 -0.2905 -0.9959 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O07 compound treatment 0.1553 -0.0896 -1.06 0.157 -0.0736 -1.17 -1.5786 -0.9989 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O08 compound treatment 0.2122 -0.0327 -0.39 0.2057 -0.0249 -0.39 -0.5536 -1.0 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O09 compound treatment 0.2097 -0.0352 -0.42 0.1915 -0.0391 -0.62 -0.734 -0.9815 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O10 compound treatment 0.2604 0.0155 0.18 0.1991 -0.0315 -0.5 -0.2226 -0.418 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O11 compound treatment 0.1885 -0.0564 -0.67 0.1826 -0.048 -0.76 -1.0121 -0.9979 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O12 compound treatment 0.248 0.00314 0.04 0.2057 -0.0249 -0.39 -0.2527 -0.6374 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O13 compound treatment 0.173 -0.0719 -0.85 0.1722 -0.0584 -0.93 -1.2592 -0.9992 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O14 compound treatment 0.3687 0.124 1.47 0.3137 0.0831 1.32 1.9745 0.9985 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O15 compound treatment 0.2097 -0.0352 -0.42 0.1754 -0.0552 -0.88 -0.9148 -0.9427 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O16 compound treatment 0.2701 0.0252 0.3 0.2409 0.0103 0.16 0.3283 0.9599 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O17 compound treatment 0.1774 -0.0675 -0.8 0.185 -0.0456 -0.72 -1.0785 -0.9987 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O18 compound treatment 0.395 0.15 1.78 0.4056 0.175 2.78 3.2275 0.977 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O19 compound treatment 0.1887 -0.0562 -0.67 0.1863 -0.0443 -0.7 -0.9689 -0.9997 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O20 compound treatment 0.2158 -0.0291 -0.35 0.2189 -0.0117 -0.19 -0.3751 -0.9573 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O21 compound treatment 0.2371 -0.00776 -0.09 0.2071 -0.0235 -0.37 -0.3286 -0.8563 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O22 compound treatment 0.2499 0.00504 0.06 0.236 0.00545 0.09 0.1035 0.9839 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O23 mock treatment 0.211 -0.0339 -0.4 0.2015 -0.0291 -0.46 -0.6108 -0.9977 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 O24 mock treatment 0.2623 0.0174 0.21 0.2176 -0.013 -0.21 0.0011 0.0037 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P01 compound treatment 0.2262 -0.0187 -0.22 0.2146 -0.016 -0.25 -0.336 -0.9978 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P02 compound treatment 0.229 -0.0159 -0.19 0.2002 -0.0304 -0.48 -0.4741 -0.916 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P03 compound treatment 0.2293 -0.0156 -0.18 0.1952 -0.0354 -0.56 -0.5278 -0.8928 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P04 compound treatment 0.227 -0.0179 -0.21 0.1952 -0.0354 -0.56 -0.5471 -0.9115 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P05 compound treatment 0.2413 -0.00356 -0.04 0.2166 -0.014 -0.22 -0.1866 -0.8271 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P06 compound treatment 0.1927 -0.0522 -0.62 0.195 -0.0356 -0.56 -0.8376 -0.9989 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P07 compound treatment 0.2073 -0.0376 -0.45 0.2639 0.0333 0.53 0.0589 0.085 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P08 compound treatment 0.3132 0.0683 0.81 0.2584 0.0278 0.44 0.887 0.9592 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P09 compound treatment 0.1763 -0.0686 -0.81 0.1874 -0.0432 -0.69 -1.0608 -0.9963 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P10 compound treatment 0.2241 -0.0208 -0.25 0.2243 -0.00625 -0.1 -0.2447 -0.92 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P11 compound treatment 0.1644 -0.0805 -0.96 0.1537 -0.0769 -1.22 -1.5392 -0.9927 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P12 compound treatment 0.179 -0.0659 -0.78 0.2174 -0.0132 -0.21 -0.7012 -0.8655 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P13 compound treatment 0.2398 -0.00506 -0.06 0.2318 0.00125 0.02 -0.0285 -0.4504 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P14 compound treatment 0.2132 -0.0317 -0.38 0.1745 -0.0561 -0.89 -0.8955 -0.9266 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P15 compound treatment 0.1853 -0.0596 -0.71 0.1545 -0.0761 -1.21 -1.3546 -0.9676 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P16 compound treatment 0.1709 -0.074 -0.88 0.1924 -0.0382 -0.61 -1.05 -0.9835 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P17 compound treatment 0.2123 -0.0326 -0.39 0.2078 -0.0228 -0.36 -0.5291 -0.9994 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P18 compound treatment 0.1863 -0.0586 -0.7 0.2066 -0.024 -0.38 -0.7611 -0.9596 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P19 compound treatment 0.6304 0.386 4.58 0.3127 0.0821 1.3 4.1624 0.8737 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P20 compound treatment 0.1666 -0.0783 -0.93 0.1807 -0.0499 -0.79 -1.2175 -0.9968 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P21 compound treatment 0.3035 0.0586 0.7 0.2782 0.0476 0.76 1.0279 0.9992 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P22 compound treatment 0.2081 -0.0368 -0.44 0.2283 -0.00225 -0.04 -0.3342 -0.7625 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P23 mock treatment 0.2051 -0.0398 -0.47 0.2253 -0.00525 -0.08 -0.3931 -0.8193 1082.0015 FreeHeme(1082.0015) HemeCrystalization 1082.0015.2004 P24 mock treatment 0.2092 -0.0357 -0.42 0.1939 -0.0367 -0.58 -0.7113 -0.9878