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 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A01 compound treatment 0.029 0.0293 1.34 0.028 0.0264 0.64 1.4042 0.9431 1965040 CMLD1_000001 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A02 compound treatment 0.012 0.0123 0.56 0.014 0.0124 0.3 0.6122 0.9575 1965041 CMLD1_000002 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A03 compound treatment 0.049 0.0493 2.26 0.037 0.0354 0.86 2.2074 0.9126 1965042 CMLD1_000003 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A04 compound treatment 0.005 0.00529 0.24 0.004 0.00241 0.06 0.2128 0.8534 1965043 CMLD1_000004 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A05 compound treatment 0.011 0.0113 0.52 0.032 0.0304 0.74 0.8893 0.9847 1965044 CMLD1_000005 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A06 compound treatment 0.013 0.0133 0.61 0.029 0.0274 0.67 0.9026 0.999 1965045 CMLD1_000006 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A07 compound treatment 0.025 0.0253 1.16 0.027 0.0254 0.62 1.2573 0.9567 1965046 CMLD1_000007 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A08 compound treatment 0.019 0.0193 0.88 0.023 0.0214 0.52 0.994 0.9682 1965047 CMLD1_000008 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A09 compound treatment 0.087 0.0873 4.0 0.081 0.0794 1.93 4.1961 0.9442 1965048 CMLD1_000009 CCCCC=C[C@@H](NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A10 compound treatment 0.011 0.0113 0.52 0.011 0.00944 0.23 0.5282 0.9331 1965049 CMLD1_000010 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(OC)cc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A11 compound treatment 0.02 0.0203 0.93 0.01 0.0084 0.2 0.8022 0.8423 1965050 CMLD1_000011 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3cccs3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A12 compound treatment 0.038 0.0383 1.76 0.022 0.0204 0.5 1.5928 0.873 1965051 CMLD1_000012 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A13 compound treatment 0.03 0.0303 1.39 0.027 0.0254 0.62 1.4194 0.9336 1965052 CMLD1_000013 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A14 compound treatment 0.021 0.0213 0.98 0.001 -5.61E-4 -0.01 0.6806 0.6972 1965053 CMLD1_000014 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A15 compound treatment 0.012 0.0123 0.56 -0.004 -0.00556 -0.14 0.3028 0.5226 1965054 CMLD1_000015 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A16 compound treatment 0.009 0.00929 0.43 0.006 0.00441 0.11 0.3769 0.8584 1965055 CMLD1_000016 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A17 compound treatment 0.069 0.0693 3.18 0.055 0.0534 1.3 3.1654 0.9222 1965056 CMLD1_000017 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)C(C)(C)C)c2ccc(cc2)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A18 compound treatment 0.028 0.0283 1.3 0.019 0.0174 0.42 1.217 0.8918 1965057 CMLD1_000018 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A19 compound treatment 0.008 0.00829 0.38 0.004 0.00245 0.06 0.3108 0.8081 1965058 CMLD1_000019 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A20 compound treatment 0.006 0.00629 0.29 -0.005 -0.0066 -0.16 0.0903 0.2738 1965059 CMLD1_000020 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A21 compound treatment 0.053 0.0533 2.44 0.047 0.0454 1.1 2.5091 0.9356 1965060 CMLD1_000021 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A22 mock treatment 0.009 0.00929 0.43 0.01 0.00844 0.21 0.4462 0.944 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A23 mock treatment 0.024 0.0243 1.11 0.002 4.49E-4 0.01 0.7952 0.714 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 A24 mock treatment 0.012 0.0123 0.56 0.015 0.0134 0.33 0.6294 0.9664 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B01 compound treatment -0.005 -0.00471 -0.22 -0.023 -0.0246 -0.6 -0.5751 -0.9056 1965061 CMLD1_000022 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B02 compound treatment 0.003 0.00329 0.15 0.008 0.0064 0.16 0.2166 0.9999 1965062 CMLD1_000023 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B03 compound treatment 0.003 0.00329 0.15 0.009 0.00744 0.18 0.2344 0.9959 1965063 CMLD1_000024 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B04 compound treatment 0.029 0.0293 1.34 0.044 0.0424 1.03 1.6793 0.9915 1965064 CMLD1_000025 CCOC(=O)N(CC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4)S(=O)(=O)c6ccc(C)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B05 compound treatment 0.002 0.00229 0.1 0.012 0.0104 0.25 0.2536 0.9235 1965065 CMLD1_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B06 compound treatment -0.013 -0.0127 -0.58 -0.006 -0.00756 -0.18 -0.5423 -0.887 1965066 CMLD1_000027 CC(NP(=O)(c1ccccc1)c2ccccc2)C3(CC(=C)c4ccccc4)CC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B07 compound treatment 0.003 0.00329 0.15 0.01 0.00844 0.21 0.2516 0.9885 1965067 CMLD1_000028 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B08 compound treatment 0.006 0.00629 0.29 0.01 0.0084 0.2 0.3482 0.9858 1965068 CMLD1_000029 COC(=O)C1(C)NCC2=C(C)C(=O)C(C)C2=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B09 compound treatment 0.009 0.00929 0.43 0.013 0.0114 0.28 0.4978 0.9787 1965069 CMLD1_000030 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B10 compound treatment 0.004 0.00429 0.2 0.006 0.0044 0.11 0.2146 0.9591 1965070 CMLD1_000031 COC(=O)C1(Cc2ccccc2)NCC3=C(C(C)C)C(=O)C(C)C3=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B11 compound treatment -0.001 -7.14E-4 -0.03 0.005 0.0034 0.08 0.0353 0.3969 1965071 CMLD1_000032 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B12 compound treatment 0.009 0.00929 0.43 0.021 0.0194 0.47 0.6353 0.9986 1965072 CMLD1_000033 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCc5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B13 compound treatment 0.009 0.00929 0.43 0.01 0.00844 0.21 0.4462 0.944 1965073 CMLD1_000034 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B14 compound treatment 0.008 0.00831 0.38 0.015 0.0134 0.33 0.5004 0.9971 1965074 CMLD1_000035 COc1ccc(COC2OC[C@]3(C)[C@@H]4[C@H]2CCC5C(CO)C(CO)[C@@H](C)C(=C54)CN3C(=O)OC(C)(C)C)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B15 compound treatment 0.0 2.86E-4 0.01 0.007 0.00544 0.13 0.1028 0.7734 1965075 CMLD1_000036 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B16 compound treatment 0.024 0.0243 1.11 0.041 0.0394 0.96 1.4656 0.9972 1965076 CMLD1_000037 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(F)cc5)C=C21)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B17 compound treatment 0.002 0.00229 0.1 0.008 0.00644 0.16 0.1848 0.981 1965077 CMLD1_000038 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B18 compound treatment -0.001 -7.14E-4 -0.03 -0.001 -0.00256 -0.06 -0.0672 -0.955 1965078 CMLD1_000039 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B19 compound treatment -0.001 -7.14E-4 -0.03 0.002 4.39E-4 0.01 -0.0156 -0.453 1965079 CMLD1_000040 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B20 compound treatment -0.026 -0.0257 -1.18 -0.022 -0.0236 -0.57 -1.2389 -0.945 1965080 CMLD1_000041 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B21 compound treatment 0.006 0.00629 0.29 0.01 0.00844 0.21 0.3489 0.9861 1965081 CMLD1_000042 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B22 mock treatment 0.001 0.00129 0.06 0.002 3.99E-4 0.01 0.0486 0.8126 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B23 mock treatment -0.001 -7.14E-4 -0.03 0.011 0.00944 0.23 0.1391 0.6001 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 B24 mock treatment 0.029 0.0293 1.34 0.032 0.0304 0.74 1.473 0.9606 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C01 compound treatment -0.013 -0.0127 -0.58 -0.011 -0.0126 -0.31 -0.6282 -0.9545 1965082 CMLD1_000043 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC1(CCC2CC1=O)C2(C)C)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C02 compound treatment 0.005 0.00529 0.24 0.009 0.00741 0.18 0.2988 0.9893 1965083 CMLD1_000044 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C03 compound treatment 0.019 0.0193 0.88 0.026 0.0244 0.59 1.0455 0.9813 1965084 CMLD1_000045 CCCC=C(CCC)[C@@H](NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C04 compound treatment 0.003 0.00329 0.15 0.018 0.0164 0.4 0.3892 0.9111 1965085 CMLD1_000046 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C05 compound treatment 0.034 0.0343 1.57 0.032 0.0304 0.74 1.6351 0.9409 1965086 CMLD1_000047 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C06 compound treatment 0.012 0.0123 0.56 0.018 0.0164 0.4 0.681 0.9859 1965087 CMLD1_000048 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C07 compound treatment 0.027 0.0273 1.25 0.027 0.0254 0.62 1.3221 0.9472 1965088 CMLD1_000049 CCCCC=C[C@@H](NC(=O)CCc1ccccc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C08 compound treatment 0.016 0.0163 0.75 0.021 0.0194 0.47 0.8623 0.9757 1965089 CMLD1_000050 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(C)onc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C09 compound treatment 0.027 0.0273 1.25 0.033 0.0314 0.76 1.4253 0.9721 1965090 CMLD1_000051 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C10 compound treatment -0.036 -0.0357 -1.64 -0.026 -0.0276 -0.67 -1.6319 -0.9222 1965091 CMLD1_000052 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C11 compound treatment -0.009 -0.00869 -0.4 -0.007 -0.0086 -0.21 -0.4298 -0.9546 1965092 CMLD1_000053 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccccc3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C12 compound treatment 0.008 0.00829 0.38 0.014 0.0124 0.3 0.4825 0.9936 1965093 CMLD1_000054 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C13 compound treatment 0.014 0.0143 0.66 0.018 0.0164 0.4 0.7459 0.9719 1965094 CMLD1_000055 CCCCC=C[C@@H](NC(=O)c1ccccc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C14 compound treatment -0.001 -7.14E-4 -0.03 0.004 0.00241 0.06 0.0183 0.2721 1965095 CMLD1_000056 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C15 compound treatment 0.039 0.0393 1.8 0.04 0.0384 0.93 1.9348 0.9533 1965096 CMLD1_000057 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C16 compound treatment -0.017 -0.0167 -0.77 -0.012 -0.0136 -0.33 -0.7751 -0.929 1965097 CMLD1_000058 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C17 compound treatment 0.007 0.00729 0.33 0.013 0.0114 0.28 0.4329 0.9959 1965098 CMLD1_000059 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NS(=O)(=O)c3cccc4cccnc34)c5ccc(cc5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C18 compound treatment -0.007 -0.00671 -0.31 -0.002 -0.00359 -0.09 -0.2794 -0.8732 1965099 CMLD1_000060 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(OC)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C19 compound treatment 0.012 0.0123 0.56 0.025 0.0234 0.57 0.8014 1.0 1965100 CMLD1_000061 CC(C)(C)C(=O)N[C@@H](c1ccc(Cl)cc1)[C@]2(C)C[C@H]2C3CCCCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C20 compound treatment -0.014 -0.0137 -0.63 -0.008 -0.0096 -0.23 -0.6098 -0.909 1965101 CMLD1_000062 CCCCC=C[C@@H](NC(=O)OCC#C)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C21 compound treatment 0.005 0.00529 0.24 0.008 0.00641 0.16 0.2816 0.9772 1965060 CMLD1_000063 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C22 mock treatment -0.009 -0.00869 -0.4 -0.016 -0.0176 -0.43 -0.5838 -0.9994 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C23 mock treatment -0.014 -0.0137 -0.63 -0.008 -0.0096 -0.23 -0.6098 -0.909 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 C24 mock treatment -0.01 -0.00969 -0.44 -0.003 -0.0046 -0.11 -0.3934 -0.8583 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D01 compound treatment 0.001 0.00129 0.06 0.003 0.00141 0.03 0.0659 0.9667 1965102 CMLD1_000064 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D02 compound treatment 0.003 0.00331 0.15 0.003 0.00141 0.03 0.1314 0.8456 1965103 CMLD1_000065 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D03 compound treatment -0.004 -0.00371 -0.17 0.013 0.0114 0.28 0.0762 0.2338 1965104 CMLD1_000066 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D04 compound treatment 0.049 0.0493 2.26 0.045 0.0434 1.06 2.345 0.94 1965105 CMLD1_000067 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D05 compound treatment -0.003 -0.00271 -0.12 0.011 0.00944 0.23 0.0743 0.2845 1965106 CMLD1_000068 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D06 compound treatment -0.002 -0.00171 -0.08 0.0 -0.00159 -0.04 -0.0829 -0.9466 1965107 CMLD1_000069 CC(=O)N1CC2(CC2)CC1c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D07 compound treatment -0.03 -0.0297 -1.36 -0.022 -0.0236 -0.57 -1.3686 -0.9259 1965108 CMLD1_000070 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D08 compound treatment 0.005 0.00529 0.24 0.003 0.00144 0.03 0.1961 0.8009 1965109 CMLD1_000071 COC(=O)C1(C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D09 compound treatment 0.005 0.00529 0.24 0.01 0.00844 0.21 0.3165 0.9966 1965110 CMLD1_000072 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D10 compound treatment 0.002 0.00231 0.11 -0.002 -0.00359 -0.09 0.013 0.095 1965111 CMLD1_000073 COC(=O)C1(Cc2ccccc2)NCC3=C(C(=O)C(C)C3=C1)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D11 compound treatment 0.007 0.00729 0.33 0.008 0.0064 0.16 0.3463 0.9395 1965112 CMLD1_000074 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D12 compound treatment 0.013 0.0133 0.61 0.015 0.0134 0.33 0.6619 0.9574 1965113 CMLD1_000075 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccco5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D13 compound treatment 0.01 0.0103 0.47 0.026 0.0244 0.59 0.7537 0.9935 1965057 CMLD1_000076 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D14 compound treatment 0.012 0.0123 0.56 0.015 0.0134 0.33 0.6294 0.9664 1965114 CMLD1_000077 C[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D15 compound treatment -0.003 -0.00273 -0.13 0.0 -0.00159 -0.04 -0.116 -0.8841 1965115 CMLD1_000078 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D16 compound treatment 0.014 0.0143 0.66 0.019 0.0174 0.42 0.7631 0.9778 1965116 CMLD1_000079 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(F)cc6)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D17 compound treatment 0.002 0.00229 0.1 0.003 0.00144 0.03 0.0989 0.8947 1965117 CMLD1_000080 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D18 compound treatment -0.001 -7.14E-4 -0.03 0.001 -5.61E-4 -0.01 -0.0328 -0.9245 1965118 CMLD1_000081 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D19 compound treatment -0.002 -0.00171 -0.08 0.001 -5.91E-4 -0.01 -0.0657 -0.8227 1965119 CMLD1_000082 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D20 compound treatment 0.0 2.86E-4 0.01 0.003 0.0014 0.03 0.0333 0.914 1965120 CMLD1_000083 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D21 compound treatment 0.005 0.00531 0.24 0.007 0.00541 0.13 0.265 0.9583 1965121 CMLD1_000084 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D22 mock treatment 0.003 0.00331 0.15 0.004 0.0024 0.06 0.1484 0.9139 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D23 mock treatment 0.0 2.86E-4 0.01 0.0 -0.00159 -0.04 -0.0181 -0.4428 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 D24 mock treatment 0.011 0.0113 0.52 0.003 0.00141 0.03 0.3902 0.7523 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E01 compound treatment -0.001 -7.14E-4 -0.03 0.003 0.00141 0.03 0.0011 0.0226 1965122 CMLD1_000085 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E02 compound treatment 0.025 0.0253 1.16 0.032 0.0304 0.74 1.3433 0.9765 1965123 CMLD1_000086 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E03 compound treatment 0.057 0.0573 2.63 0.066 0.0644 1.57 2.9654 0.9695 1965124 CMLD1_000087 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E04 compound treatment 0.026 0.0263 1.21 0.028 0.0264 0.64 1.3069 0.9567 1965125 CMLD1_000088 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E05 compound treatment 0.029 0.0293 1.34 0.032 0.0304 0.74 1.473 0.9606 1965126 CMLD1_000089 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E06 compound treatment 0.016 0.0163 0.75 0.037 0.0354 0.86 1.1374 0.9975 1965127 CMLD1_000090 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E07 compound treatment 0.032 0.0323 1.48 0.043 0.0414 1.01 1.7594 0.9824 1965128 CMLD1_000091 CCCCC=C[C@@H](NC(=O)C(C)(C)C)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E08 compound treatment 0.009 0.00929 0.43 0.007 0.00544 0.13 0.3946 0.885 1965129 CMLD1_000092 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E09 compound treatment 0.004 0.00429 0.2 0.013 0.0114 0.28 0.3356 0.9855 1965130 CMLD1_000093 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E10 compound treatment 0.025 0.0253 1.16 0.022 0.0204 0.5 1.1713 0.9285 1965131 CMLD1_000094 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E11 compound treatment 0.088 0.0883 4.05 0.075 0.0734 1.79 4.1254 0.9323 1965060 CMLD1_000095 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E12 compound treatment 0.018 0.0183 0.84 0.037 0.0354 0.86 1.2022 0.9999 1965132 CMLD1_000096 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E13 compound treatment 0.027 0.0273 1.25 0.025 0.0234 0.57 1.2877 0.9366 1965133 CMLD1_000097 CCCCC=C[C@@H](NC(=O)OCc1ccccc1Cl)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E14 compound treatment 0.001 0.00129 0.06 -0.011 -0.0126 -0.31 -0.1743 -0.5603 1965134 CMLD1_000098 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E15 compound treatment 0.018 0.0183 0.84 0.024 0.0224 0.55 0.9787 0.9783 1965135 CMLD1_000099 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E16 compound treatment 0.006 0.00629 0.29 0.001 -5.61E-4 -0.01 0.1942 0.6729 1965136 CMLD1_000100 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E17 compound treatment 0.029 0.0293 1.34 0.035 0.0334 0.81 1.5245 0.9711 1965137 CMLD1_000101 CC(=CC1CCCCC1)[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E18 compound treatment 0.004 0.00429 0.2 0.007 0.00544 0.13 0.2325 0.9814 1965138 CMLD1_000102 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E19 compound treatment 0.024 0.0243 1.11 0.024 0.0224 0.55 1.1733 0.9461 1965139 CMLD1_000103 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E20 compound treatment 0.0 2.86E-4 0.01 0.0 -0.00159 -0.04 -0.0181 -0.4428 1965140 CMLD1_000104 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E21 compound treatment -0.002 -0.00171 -0.08 0.002 4.39E-4 0.01 -0.048 -0.6054 1965141 CMLD1_000105 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3cccc(Cl)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E22 mock treatment -0.007 -0.00673 -0.31 -0.004 -0.00555 -0.13 -0.3138 -0.9311 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E23 mock treatment -0.004 -0.00371 -0.17 -0.002 -0.00359 -0.09 -0.1822 -0.9518 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 E24 mock treatment 0.037 0.0373 1.71 0.002 4.09E-4 0.01 1.216 0.7112 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F01 compound treatment -0.016 -0.0157 -0.72 -0.009 -0.0106 -0.26 -0.6918 -0.9039 1965142 CMLD1_000106 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CCOCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F02 compound treatment 0.001 0.00129 0.06 0.017 0.0154 0.38 0.3071 0.8083 1965143 CMLD1_000107 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F03 compound treatment -0.01 -0.00971 -0.45 -0.009 -0.0106 -0.26 -0.4971 -0.9661 1965144 CMLD1_000108 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F04 compound treatment 0.026 0.0263 1.21 0.03 0.0284 0.69 1.3413 0.9652 1965145 CMLD1_000109 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5cccc(OC)c5)CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F05 compound treatment -0.011 -0.0107 -0.49 -0.011 -0.0126 -0.31 -0.5634 -0.9738 1965146 CMLD1_000110 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F06 compound treatment -0.006 -0.00571 -0.26 -0.001 -0.00259 -0.06 -0.2298 -0.8528 1965147 CMLD1_000111 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F07 compound treatment -0.008 -0.00771 -0.35 0.0 -0.00159 -0.04 -0.2775 -0.7798 1965148 CMLD1_000112 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F08 compound treatment -0.002 -0.00171 -0.08 -0.001 -0.00259 -0.06 -0.1001 -0.994 1965149 CMLD1_000113 CCCCCC1=C2CNC(C)(C=C2C(C)C1=O)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F09 compound treatment -0.064 -0.0637 -2.92 -0.065 -0.0666 -1.62 -3.2103 -0.9612 1965150 CMLD1_000114 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F10 compound treatment -0.005 -0.00471 -0.22 0.001 -6.01E-4 -0.01 -0.1632 -0.7532 1965151 CMLD1_000115 CCCCCC1=C2CNC(Cc3ccccc3)(C=C2C(C)C1=O)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F11 compound treatment -0.001 -7.14E-4 -0.03 -0.019 -0.0206 -0.5 -0.3767 -0.7518 1965152 CMLD1_000116 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F12 compound treatment 0.006 0.00631 0.29 0.009 0.0074 0.18 0.3317 0.9739 1965153 CMLD1_000117 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F13 compound treatment 0.013 0.0133 0.61 0.007 0.00544 0.13 0.5243 0.841 1965154 CMLD1_000118 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F14 compound treatment 0.004 0.00429 0.2 0.006 0.00441 0.11 0.2148 0.9594 1965155 CMLD1_000119 C[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F15 compound treatment -0.022 -0.0217 -1.0 -0.04 -0.0416 -1.01 -1.4187 -1.0 1965156 CMLD1_000120 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F16 compound treatment -0.003 -0.00271 -0.12 -0.004 -0.00556 -0.14 -0.1836 -0.9991 1965157 CMLD1_000121 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(cc5)C(F)(F)F)C=C21)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F17 compound treatment -0.009 -0.00873 -0.4 -0.02 -0.0216 -0.52 -0.6539 -0.9912 1965158 CMLD1_000122 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F18 compound treatment -0.047 -0.0467 -2.14 -0.045 -0.0466 -1.13 -2.3153 -0.9556 1965150 CMLD1_000123 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F19 compound treatment -0.016 -0.0157 -0.72 -0.014 -0.0156 -0.38 -0.7771 -0.9548 1965159 CMLD1_000124 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F20 compound treatment -0.019 -0.0187 -0.86 -0.005 -0.00659 -0.16 -0.7201 -0.8249 1965160 CMLD1_000125 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F21 compound treatment -0.048 -0.0477 -2.19 -0.048 -0.0496 -1.21 -2.3993 -0.9605 1965161 CMLD1_000126 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F22 mock treatment -0.014 -0.0137 -0.63 -0.011 -0.0126 -0.31 -0.6606 -0.945 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F23 mock treatment -0.023 -0.0227 -1.04 -0.023 -0.0246 -0.6 -1.1588 -0.9651 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 F24 mock treatment 0.008 0.00829 0.38 -0.006 -0.0076 -0.18 0.138 0.3266 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G01 compound treatment 0.017 0.0173 0.79 -0.013 -0.0146 -0.35 0.3102 0.3573 1965162 CMLD1_000127 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G02 compound treatment 0.029 0.0293 1.34 0.026 0.0244 0.59 1.3698 0.9328 1965163 CMLD1_000128 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G03 compound treatment 0.026 0.0263 1.21 0.034 0.0324 0.79 1.4101 0.9789 1965164 CMLD1_000129 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccccc1)c2ccc(cc2)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G04 compound treatment 0.024 0.0243 1.11 0.027 0.0254 0.62 1.2249 0.9615 1965165 CMLD1_000130 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G05 compound treatment 0.035 0.0353 1.62 0.035 0.0334 0.81 1.7191 0.9493 1965166 CMLD1_000131 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G06 compound treatment 0.02 0.0203 0.93 0.032 0.0304 0.74 1.1811 0.9936 1965167 CMLD1_000132 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G07 compound treatment -0.002 -0.00171 -0.08 0.003 0.0014 0.03 -0.0315 -0.368 1965168 CMLD1_000133 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G08 compound treatment 0.011 0.0113 0.52 0.013 0.0114 0.28 0.5626 0.9576 1965169 CMLD1_000134 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G09 compound treatment 0.054 0.0543 2.49 0.054 0.0524 1.28 2.6618 0.9517 1965170 CMLD1_000135 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G10 compound treatment 0.027 0.0273 1.25 0.023 0.0214 0.52 1.2534 0.9247 1965171 CMLD1_000136 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)c(F)c(F)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G11 compound treatment 0.005 0.00529 0.24 0.012 0.0104 0.25 0.3509 0.9997 1965172 CMLD1_000137 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G12 compound treatment 0.013 0.0133 0.61 0.017 0.0154 0.38 0.6962 0.9729 1965173 CMLD1_000138 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G13 compound treatment 0.05 0.0503 2.31 0.056 0.0544 1.32 2.5665 0.9653 1965174 CMLD1_000139 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G14 compound treatment -0.001 -7.14E-4 -0.03 -0.007 -0.00859 -0.21 -0.1709 -0.8081 1965175 CMLD1_000140 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G15 compound treatment 0.017 0.0173 0.79 0.017 0.0154 0.38 0.8259 0.9417 1965176 CMLD1_000141 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G16 compound treatment 0.006 0.00631 0.29 0.007 0.00541 0.13 0.2975 0.9364 1965177 CMLD1_000142 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G17 compound treatment 0.026 0.0263 1.21 0.009 0.00744 0.18 0.9802 0.8042 1965178 CMLD1_000143 CC(=CC1CCCCC1)[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G18 compound treatment -0.009 -0.00871 -0.4 -0.007 -0.00856 -0.21 -0.4297 -0.9538 1965179 CMLD1_000144 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G19 compound treatment 0.003 0.00329 0.15 0.004 0.00244 0.06 0.1485 0.917 1965180 CMLD1_000145 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G20 compound treatment -0.004 -0.00373 -0.17 -0.005 -0.00659 -0.16 -0.2344 -0.9995 1965181 CMLD1_000146 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G21 compound treatment 0.001 0.00129 0.06 0.005 0.0034 0.08 0.1001 0.9863 1965182 CMLD1_000147 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G22 mock treatment -0.005 -0.00473 -0.22 -0.005 -0.00659 -0.16 -0.2668 -0.9888 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G23 mock treatment -0.004 -0.00371 -0.17 -0.008 -0.00959 -0.23 -0.2853 -0.9881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 G24 mock treatment 0.023 0.0233 1.07 0.001 -5.61E-4 -0.01 0.7454 0.698 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H01 compound treatment -0.002 -0.00171 -0.08 0.002 4.09E-4 0.01 -0.0485 -0.6127 1965183 CMLD1_000148 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H02 compound treatment 0.014 0.0143 0.66 0.013 0.0114 0.28 0.6599 0.9272 1965184 CMLD1_000149 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H03 compound treatment -0.004 -0.00373 -0.17 0.001 -5.91E-4 -0.01 -0.1312 -0.7637 1965185 CMLD1_000150 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H04 compound treatment 0.043 0.0433 1.98 0.049 0.0474 1.15 2.2192 0.9667 1965186 CMLD1_000151 CCCC[C@H]1C[C@@H]1[C@@H]2N(C[C@](O)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H05 compound treatment -0.002 -0.00171 -0.08 0.003 0.00144 0.03 -0.0308 -0.3584 1965187 CMLD1_000152 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H06 compound treatment -0.004 -0.00371 -0.17 0.003 0.0014 0.03 -0.0964 -0.5549 1965147 CMLD1_000153 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H07 compound treatment -0.045 -0.0447 -2.05 -0.049 -0.0506 -1.23 -2.3192 -0.9701 1965188 CMLD1_000154 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H08 compound treatment 0.006 0.00629 0.29 0.004 0.0024 0.06 0.2451 0.8333 1965189 CMLD1_000155 CCCC1(NCC2=C(C)C(=O)C(C)C2=C1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H09 compound treatment -0.01 -0.00971 -0.45 -0.005 -0.00656 -0.16 -0.4278 -0.9041 1965190 CMLD1_000156 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H10 compound treatment 0.008 0.00829 0.38 0.008 0.00641 0.16 0.3789 0.9226 1965191 CMLD1_000157 COC(=O)C1(CC(C)C)NCC2=C(C)C(=O)C(C)C2=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H11 compound treatment 0.001 0.00129 0.06 0.006 0.0044 0.11 0.1173 0.9606 1965192 CMLD1_000158 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H12 compound treatment 0.008 0.00829 0.38 0.013 0.0114 0.28 0.4653 0.9882 1965193 CMLD1_000159 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H13 compound treatment -0.002 -0.00171 -0.08 0.007 0.00544 0.13 0.0379 0.2466 1965194 CMLD1_000160 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H14 compound treatment 0.01 0.0103 0.47 0.013 0.0114 0.28 0.5302 0.9683 1965195 CMLD1_000161 C[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H15 compound treatment 0.007 0.00729 0.33 0.009 0.0074 0.18 0.3635 0.9578 1965196 CMLD1_000162 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H16 compound treatment 0.015 0.0153 0.7 0.018 0.0164 0.4 0.7783 0.9645 1965197 CMLD1_000163 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(cc6)C(F)(F)F)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H17 compound treatment -0.001 -7.14E-4 -0.03 0.008 0.00644 0.16 0.0876 0.5473 1965198 CMLD1_000164 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H18 compound treatment 0.01 0.0103 0.47 0.008 0.0064 0.16 0.4435 0.893 1965199 CMLD1_000165 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H19 compound treatment 0.001 0.00129 0.06 0.009 0.00744 0.18 0.1696 0.8914 1965200 CMLD1_000166 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H20 compound treatment -0.004 -0.00373 -0.17 0.003 0.0014 0.03 -0.097 -0.5557 1965201 CMLD1_000167 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H21 compound treatment -0.004 -0.00373 -0.17 0.0 -0.00156 -0.04 -0.1479 -0.8433 1965202 CMLD1_000168 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H22 mock treatment -0.005 -0.00473 -0.22 0.002 3.99E-4 0.01 -0.1466 -0.6748 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H23 mock treatment 0.0 2.86E-4 0.01 0.002 3.99E-4 0.01 0.0161 0.9891 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 H24 mock treatment 0.005 0.00529 0.24 0.0 -0.00156 -0.04 0.1446 0.5892 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I01 compound treatment -0.022 -0.0217 -1.0 -0.022 -0.0236 -0.57 -1.1092 -0.9655 1965203 CMLD1_000169 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I02 compound treatment -0.005 -0.00471 -0.22 0.004 0.00241 0.06 -0.1114 -0.4975 1965204 CMLD1_000170 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I03 compound treatment 0.057 0.0573 2.63 0.043 0.0414 1.01 2.57 0.9134 1965205 CMLD1_000171 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I04 compound treatment -0.006 -0.00573 -0.26 0.011 0.00944 0.23 -0.0236 -0.0677 1965206 CMLD1_000172 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I05 compound treatment 0.052 0.0523 2.4 0.048 0.0464 1.13 2.4938 0.941 1965207 CMLD1_000173 CCCC=C(CCC)[C@@H](NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I06 compound treatment 0.007 0.00729 0.33 0.007 0.00541 0.13 0.3292 0.917 1965208 CMLD1_000174 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I07 compound treatment -0.011 -0.0107 -0.49 -0.011 -0.0126 -0.31 -0.5634 -0.9738 1965209 CMLD1_000175 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I08 compound treatment -0.005 -0.00471 -0.22 -0.006 -0.00759 -0.18 -0.2834 -0.9969 1965210 CMLD1_000176 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I09 compound treatment 0.032 0.0323 1.48 0.034 0.0324 0.79 1.6046 0.9565 1965211 CMLD1_000177 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I10 compound treatment -0.004 -0.00371 -0.17 0.007 0.0054 0.13 -0.0276 -0.1284 1965212 CMLD1_000178 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I11 compound treatment 0.04 0.0403 1.85 0.034 0.0324 0.79 1.864 0.928 1965213 CMLD1_000179 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I12 compound treatment -0.006 -0.00571 -0.26 -0.009 -0.0106 -0.26 -0.3675 -1.0 1965214 CMLD1_000180 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I13 compound treatment 0.008 0.00829 0.38 0.031 0.0294 0.72 0.7748 0.9561 1965215 CMLD1_000181 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I14 compound treatment 0.015 0.0153 0.7 0.008 0.0064 0.16 0.6057 0.8435 1965216 CMLD1_000182 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I15 compound treatment -0.008 -0.00769 -0.35 0.001 -5.61E-4 -0.01 -0.2591 -0.7339 1965217 CMLD1_000183 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I16 compound treatment -0.017 -0.0167 -0.77 -0.024 -0.0256 -0.62 -0.9814 -0.9946 1965218 CMLD1_000184 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I17 compound treatment 0.06 0.0603 2.76 0.068 0.0664 1.62 3.0971 0.9673 1965219 CMLD1_000185 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccccc2)[C@]3(C)C[C@H]3C4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I18 compound treatment -0.017 -0.0167 -0.77 -0.009 -0.0106 -0.26 -0.7235 -0.8951 1965220 CMLD1_000186 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I19 compound treatment 0.006 0.00631 0.29 -0.002 -0.00359 -0.09 0.1427 0.4725 1965221 CMLD1_000187 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccccc3C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I20 compound treatment -0.016 -0.0157 -0.72 -0.011 -0.0126 -0.31 -0.7255 -0.927 1965222 CMLD1_000188 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I21 compound treatment -0.005 -0.00471 -0.22 0.002 4.09E-4 0.01 -0.1458 -0.6738 1965223 CMLD1_000189 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CC6CC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I22 mock treatment -0.018 -0.0177 -0.81 -0.018 -0.0196 -0.48 -0.9107 -0.9675 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I23 mock treatment -0.02 -0.0197 -0.9 -0.015 -0.0166 -0.4 -0.924 -0.9336 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 I24 mock treatment -0.026 -0.0257 -1.18 -0.018 -0.0196 -0.48 -1.1701 -0.9203 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J01 compound treatment -0.011 -0.0107 -0.49 -0.001 -0.00259 -0.06 -0.392 -0.7913 1965224 CMLD1_000190 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J02 compound treatment 0.004 0.00429 0.2 0.003 0.00141 0.03 0.1632 0.8181 1965225 CMLD1_000191 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J03 compound treatment 0.003 0.00329 0.15 0.012 0.0104 0.25 0.286 0.969 1965226 CMLD1_000192 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J04 compound treatment 0.005 0.00529 0.24 0.004 0.00244 0.06 0.2133 0.8549 1965227 CMLD1_000193 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@](CO)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J05 compound treatment 0.024 0.0243 1.11 0.023 0.0214 0.52 1.1561 0.9402 1965228 CMLD1_000194 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J06 compound treatment 0.002 0.00229 0.1 -0.001 -0.00259 -0.06 0.0296 0.2418 1965229 CMLD1_000195 OC1(CN(CC2(CC2)C1)P(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J07 compound treatment -0.005 -0.00473 -0.22 0.006 0.0044 0.11 -0.0779 -0.3218 1965230 CMLD1_000196 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J08 compound treatment -0.001 -7.14E-4 -0.03 0.0 -0.00159 -0.04 -0.0505 -0.9966 1965231 CMLD1_000197 CCCC1(NCC2=C(C(C)C)C(=O)C(C)C2=C1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J09 compound treatment 0.024 0.0243 1.11 0.019 0.0174 0.42 1.0873 0.9124 1965232 CMLD1_000198 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J10 compound treatment 0.001 0.00129 0.06 -0.002 -0.00359 -0.09 -0.02 -0.1903 1965233 CMLD1_000199 COC(=O)C1(CC(C)C)NCC2=C(C(C)C)C(=O)C(C)C2=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J11 compound treatment -0.003 -0.00273 -0.13 -0.002 -0.00359 -0.09 -0.1504 -0.9843 1965234 CMLD1_000200 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J12 compound treatment 0.003 0.00329 0.15 0.01 0.0084 0.2 0.251 0.9888 1965235 CMLD1_000201 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cccc(Cl)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J13 compound treatment 0.001 0.00129 0.06 0.003 0.00141 0.03 0.0659 0.9667 1965236 CMLD1_000202 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J14 compound treatment 0.014 0.0143 0.66 0.014 0.0124 0.3 0.6771 0.9384 1965237 CMLD1_000203 CC[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J15 compound treatment 0.02 0.0203 0.93 0.014 0.0124 0.3 0.8716 0.8911 1965238 CMLD1_000204 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J16 compound treatment 0.01 0.0103 0.47 0.014 0.0124 0.3 0.5474 0.9769 1965239 CMLD1_000205 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J17 compound treatment -0.011 -0.0107 -0.49 -0.004 -0.00555 -0.13 -0.4428 -0.8691 1965240 CMLD1_000206 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J18 compound treatment 0.002 0.00229 0.1 0.003 0.0014 0.03 0.0982 0.8909 1965241 CMLD1_000207 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J19 compound treatment -0.003 -0.00273 -0.13 0.004 0.00241 0.06 -0.0472 -0.3413 1965242 CMLD1_000208 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J20 compound treatment 0.001 0.00129 0.06 0.005 0.0034 0.08 0.1001 0.9863 1965243 CMLD1_000209 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J21 compound treatment -0.004 -0.00373 -0.17 -0.004 -0.00559 -0.14 -0.2172 -0.9935 1965244 CMLD1_000210 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J22 mock treatment -0.007 -0.00671 -0.31 -0.001 -0.00259 -0.06 -0.2623 -0.8345 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J23 mock treatment -0.013 -0.0127 -0.58 -0.004 -0.00559 -0.14 -0.5084 -0.8492 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 J24 mock treatment 0.001 0.00129 0.06 -0.004 -0.00555 -0.13 -0.0537 -0.3649 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K01 compound treatment -0.012 -0.0117 -0.54 -0.005 -0.0066 -0.16 -0.4933 -0.8799 1965245 CMLD1_000211 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K02 compound treatment -0.003 -0.00271 -0.12 0.002 4.09E-4 0.01 -0.081 -0.6485 1965246 CMLD1_000212 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K03 compound treatment 0.013 0.0133 0.61 0.016 0.0144 0.35 0.6791 0.9657 1965247 CMLD1_000213 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K04 compound treatment 0.008 0.00829 0.38 0.006 0.00441 0.11 0.3445 0.8726 1965248 CMLD1_000214 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K05 compound treatment 0.079 0.0793 3.64 0.084 0.0824 2.0 3.9883 0.9606 1965249 CMLD1_000215 CCCC=C(CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(cc1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K06 compound treatment 0.016 0.0163 0.75 0.021 0.0194 0.47 0.8623 0.9757 1965250 CMLD1_000216 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K07 compound treatment 0.01 0.0103 0.47 0.004 0.00241 0.06 0.3749 0.7889 1965251 CMLD1_000217 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K08 compound treatment 0.019 0.0193 0.88 0.017 0.0154 0.38 0.8908 0.9272 1965252 CMLD1_000218 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K09 compound treatment 0.021 0.0213 0.98 0.007 0.00544 0.13 0.7837 0.7956 1965253 CMLD1_000219 CCCC=C(CCC)[C@@H](NC(=O)Cc1ccccc1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K10 compound treatment 0.014 0.0143 0.66 0.012 0.0104 0.25 0.6427 0.9148 1965254 CMLD1_000220 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K11 compound treatment 0.037 0.0373 1.71 0.032 0.0304 0.74 1.7324 0.9298 1965255 CMLD1_000221 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K12 compound treatment 0.021 0.0213 0.98 0.023 0.0214 0.52 1.0588 0.9568 1965256 CMLD1_000222 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K13 compound treatment 0.046 0.0463 2.12 0.033 0.0314 0.76 2.0414 0.9049 1965257 CMLD1_000223 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K14 compound treatment 0.012 0.0123 0.56 0.014 0.0124 0.3 0.6122 0.9575 1965258 CMLD1_000224 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K15 compound treatment -0.003 -0.00271 -0.12 0.005 0.00341 0.08 -0.0294 -0.1965 1965259 CMLD1_000225 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K16 compound treatment -0.006 -0.00571 -0.26 -0.007 -0.00859 -0.21 -0.333 -0.9937 1965260 CMLD1_000226 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K17 compound treatment 0.05 0.0503 2.31 0.055 0.0534 1.3 2.5493 0.9632 1965261 CMLD1_000227 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccco2)[C@]3(C)C[C@H]3C4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K18 compound treatment -0.046 -0.0457 -2.1 -0.035 -0.0366 -0.89 -2.1109 -0.9271 1965262 CMLD1_000228 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K19 compound treatment -0.002 -0.00171 -0.08 0.004 0.00241 0.06 -0.0142 -0.1444 1965263 CMLD1_000229 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K20 compound treatment -0.049 -0.0487 -2.23 -0.039 -0.0406 -0.99 -2.2769 -0.9325 1965264 CMLD1_000230 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K21 compound treatment 0.002 0.00229 0.1 0.013 0.0114 0.28 0.2708 0.911 1965265 CMLD1_000231 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K22 mock treatment -0.007 -0.00671 -0.31 -0.007 -0.0086 -0.21 -0.3656 -0.9822 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K23 mock treatment -0.011 -0.0107 -0.49 -0.01 -0.0116 -0.28 -0.5462 -0.9649 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 K24 mock treatment -0.005 -0.00471 -0.22 -0.012 -0.0136 -0.33 -0.386 -0.979 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L01 compound treatment 0.001 0.00129 0.06 -0.002 -0.00359 -0.09 -0.02 -0.1903 1965266 CMLD1_000232 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L02 compound treatment 0.003 0.00329 0.15 0.006 0.0044 0.11 0.1822 0.9859 1965267 CMLD1_000233 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L03 compound treatment -0.001 -7.14E-4 -0.03 0.0 -0.00156 -0.04 -0.05 -0.9973 1965268 CMLD1_000234 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L04 compound treatment 0.006 0.00631 0.29 0.008 0.0064 0.16 0.3145 0.9578 1965269 CMLD1_000235 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@H](CC32CC3)c4cccc(OC)c4)C(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L05 compound treatment 0.025 0.0253 1.16 0.031 0.0294 0.72 1.3261 0.9731 1965270 CMLD1_000236 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7cc8ccccc8[nH]7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L06 compound treatment 0.0 2.86E-4 0.01 0.006 0.00444 0.11 0.0856 0.7872 1965271 CMLD1_000237 C=C(CC1(CNP(=O)(c2ccccc2)c3ccccc3)CC1)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L07 compound treatment 0.002 0.00229 0.1 0.005 0.0034 0.08 0.1326 0.9931 1965272 CMLD1_000238 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L08 compound treatment 0.001 0.00129 0.06 0.004 0.00244 0.06 0.0836 1.0 1965273 CMLD1_000239 CCCC1(NCC2=C(C(=O)C(C)C2=C1)c3ccccc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L09 compound treatment -0.019 -0.0187 -0.86 -0.016 -0.0176 -0.43 -0.9087 -0.9481 1965274 CMLD1_000240 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L10 compound treatment 0.008 0.00829 0.38 0.0 -0.00156 -0.04 0.2418 0.6333 1965275 CMLD1_000241 COC(=O)C1(CC(C)C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L11 compound treatment 0.007 0.00729 0.33 0.012 0.0104 0.25 0.4157 0.9908 1965276 CMLD1_000242 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L12 compound treatment 0.019 0.0193 0.88 0.023 0.0214 0.52 0.994 0.9682 1965277 CMLD1_000243 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cc(F)cc(F)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L13 compound treatment 0.005 0.00529 0.24 0.016 0.0144 0.35 0.4197 0.9836 1965278 CMLD1_000244 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L14 compound treatment 0.018 0.0183 0.84 0.018 0.0164 0.4 0.8756 0.9426 1965279 CMLD1_000245 CC[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L15 compound treatment 0.003 0.00329 0.15 0.003 0.00144 0.03 0.1313 0.8488 1965280 CMLD1_000246 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L16 compound treatment 0.026 0.0263 1.21 0.031 0.0294 0.72 1.3585 0.969 1965281 CMLD1_000247 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccccc6)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L17 compound treatment 0.006 0.00629 0.29 0.012 0.0104 0.25 0.3833 0.998 1965282 CMLD1_000248 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSC(=N)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L18 compound treatment -0.005 -0.00471 -0.22 0.004 0.00244 0.06 -0.1109 -0.4948 1965079 CMLD1_000249 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L19 compound treatment 0.025 0.0253 1.16 0.039 0.0374 0.91 1.4636 0.9928 1965283 CMLD1_000250 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L20 compound treatment 0.005 0.00529 0.24 0.009 0.00744 0.18 0.2993 0.9896 1965284 CMLD1_000251 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L21 compound treatment 0.002 0.00229 0.1 -0.003 -0.00455 -0.11 -0.0041 -0.0271 1965285 CMLD1_000252 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L22 mock treatment -0.001 -7.14E-4 -0.03 0.005 0.0034 0.08 0.0353 0.3969 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L23 mock treatment -0.001 -7.14E-4 -0.03 0.006 0.00444 0.11 0.0532 0.4713 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 L24 mock treatment 0.001 0.00129 0.06 0.001 -5.61E-4 -0.01 0.0321 0.5297 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M01 compound treatment 0.0 2.86E-4 0.01 -0.015 -0.0166 -0.4 -0.2755 -0.6837 1965286 CMLD1_000253 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M02 compound treatment -0.006 -0.00571 -0.26 0.002 4.09E-4 0.01 -0.1782 -0.6798 1965287 CMLD1_000254 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M03 compound treatment 0.05 0.0503 2.31 0.059 0.0574 1.4 2.6181 0.9711 1965288 CMLD1_000255 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M04 compound treatment 0.006 0.00629 0.29 0.019 0.0174 0.42 0.5037 0.9823 1965289 CMLD1_000256 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(C)onc7c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M05 compound treatment 0.009 0.00929 0.43 0.013 0.0114 0.28 0.4978 0.9787 1965290 CMLD1_000257 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M06 compound treatment -0.011 -0.0107 -0.49 -0.001 -0.00256 -0.06 -0.3914 -0.7904 1965090 CMLD1_000258 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M07 compound treatment 0.0964 0.0967 4.43 0.09 0.0884 2.15 4.6556 0.9448 1965291 CMLD1_000259 CCCCC=C[C@@H](NC(=O)c1ccco1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M08 compound treatment 0.011 0.0113 0.52 0.015 0.0134 0.33 0.597 0.9754 1965292 CMLD1_000260 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M09 compound treatment 0.017 0.0173 0.79 0.025 0.0234 0.57 0.9635 0.9869 1965293 CMLD1_000261 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M10 compound treatment 0.025 0.0253 1.16 0.022 0.0204 0.5 1.1713 0.9285 1965294 CMLD1_000262 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCCNc6ccc(cc6Cl)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M11 compound treatment 0.079 0.0793 3.64 0.067 0.0654 1.59 3.696 0.9313 1965295 CMLD1_000263 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M12 compound treatment 0.015 0.0153 0.7 0.015 0.0134 0.33 0.7267 0.9397 1965296 CMLD1_000264 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M13 compound treatment 0.007 0.00731 0.34 0.012 0.0104 0.25 0.4164 0.9906 1965297 CMLD1_000265 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M14 compound treatment 0.021 0.0213 0.98 0.021 0.0194 0.47 1.0244 0.9446 1965298 CMLD1_000266 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M15 compound treatment 0.036 0.0363 1.66 0.05 0.0484 1.18 2.0094 0.9857 1965299 CMLD1_000267 CCCC[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M16 compound treatment -0.002 -0.00171 -0.08 -0.004 -0.00559 -0.14 -0.1517 -0.9661 1965300 CMLD1_000268 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(O)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M17 compound treatment 0.039 0.0393 1.8 0.044 0.0424 1.03 2.0035 0.965 1965301 CMLD1_000269 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(Cl)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M18 compound treatment -0.004 -0.00373 -0.17 0.013 0.0114 0.28 0.0756 0.2314 1965302 CMLD1_000270 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M19 compound treatment 0.054 0.0543 2.49 0.065 0.0634 1.54 2.851 0.9735 1965303 CMLD1_000271 CCCC=C(CCC)[C@@H](NC(=O)Oc1ccc(F)cc1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M20 compound treatment -0.01 -0.00971 -0.45 0.001 -5.91E-4 -0.01 -0.3251 -0.7295 1965304 CMLD1_000272 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M21 mock treatment 0.006 0.00631 0.29 0.005 0.00341 0.08 0.2631 0.8746 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M22 mock treatment 0.001 0.00129 0.06 -0.007 -0.00859 -0.21 -0.106 -0.4884 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M23 mock treatment -0.01 -0.00971 -0.45 0.0 -0.00159 -0.04 -0.3423 -0.7656 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 M24 mock treatment 0.002 0.00229 0.1 -0.008 -0.00959 -0.23 -0.0908 -0.3551 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N01 compound treatment 0.029 0.0293 1.34 -0.008 -0.00959 -0.23 0.7847 0.5757 1965305 CMLD1_000273 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N02 compound treatment -0.006 -0.00571 -0.26 -0.003 -0.00459 -0.11 -0.2642 -0.9277 1965306 CMLD1_000274 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N03 compound treatment 0.004 0.00431 0.2 0.014 0.0124 0.3 0.3535 0.9786 1965307 CMLD1_000275 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N04 compound treatment 0.035 0.0353 1.62 0.025 0.0234 0.57 1.5472 0.9019 1965308 CMLD1_000276 COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N05 compound treatment 0.014 0.0143 0.66 0.011 0.00944 0.23 0.6255 0.9011 1965309 CMLD1_000277 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N06 compound treatment -0.003 -0.00273 -0.13 0.001 -5.91E-4 -0.01 -0.0988 -0.783 1965310 CMLD1_000278 O=P(NCC1(CC2(CO2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N07 compound treatment -0.004 -0.00373 -0.17 -0.006 -0.00759 -0.18 -0.2516 -0.9993 1965311 CMLD1_000279 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N08 compound treatment 0.005 0.00529 0.24 0.003 0.00141 0.03 0.1956 0.7991 1965312 CMLD1_000280 CCCCCC1=C2CNC(CCC)(C=C2C(C)C1=O)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N09 compound treatment -0.014 -0.0137 -0.63 -0.011 -0.0126 -0.31 -0.6606 -0.945 1965313 CMLD1_000281 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CCOCC7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N10 compound treatment 0.002 0.00231 0.11 0.006 0.00441 0.11 0.1506 1.0 1965314 CMLD1_000282 CCCCCC1=C2CNC(CC(C)C)(C=C2C(C)C1=O)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N11 compound treatment -0.006 -0.00571 -0.26 -0.004 -0.00559 -0.14 -0.2814 -0.9533 1965315 CMLD1_000283 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N12 compound treatment 0.008 0.00831 0.38 0.009 0.00741 0.18 0.3967 0.9416 1965316 CMLD1_000284 COC1OC[C@]2(C)[C@@H]3[C@H]1CCC4C(CO)C(CO)[C@@H](C)C(=C43)CN2C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N13 compound treatment -0.01 -0.00971 -0.45 0.002 4.09E-4 0.01 -0.3079 -0.6911 1965317 CMLD1_000285 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N14 compound treatment -0.004 -0.00371 -0.17 0.008 0.00641 0.16 -0.0102 -0.0443 1965318 CMLD1_000286 CC[C@@H]1C(COC)C(COC)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N15 compound treatment -0.033 -0.0327 -1.5 -0.038 -0.0396 -0.96 -1.7409 -0.9769 1965319 CMLD1_000287 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N16 compound treatment 0.051 0.0513 2.35 0.034 0.0324 0.79 2.2207 0.8953 1965320 CMLD1_000288 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccccc5)C=C21)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N17 compound treatment -0.002 -0.00173 -0.08 -0.002 -0.00359 -0.09 -0.118 -0.9989 1965321 CMLD1_000289 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N18 compound treatment 0.0 2.86E-4 0.01 0.004 0.00241 0.06 0.0507 0.8444 1965322 CMLD1_000290 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N19 compound treatment 0.009 0.00929 0.43 0.003 0.00144 0.03 0.3258 0.7627 1965323 CMLD1_000291 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(O)cc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N20 compound treatment -0.005 -0.00473 -0.22 -0.003 -0.00459 -0.11 -0.2324 -0.9522 1965324 CMLD1_000292 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N21 mock treatment -0.01 -0.00971 -0.45 -0.003 -0.00459 -0.11 -0.3939 -0.8578 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N22 mock treatment -0.002 -0.00171 -0.08 -0.007 -0.00859 -0.21 -0.2033 -0.9109 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N23 mock treatment -0.01 -0.00971 -0.45 -0.004 -0.00559 -0.14 -0.4111 -0.8827 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 N24 mock treatment 0.008 0.00829 0.38 -0.005 -0.00659 -0.16 0.1554 0.3767 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O01 compound treatment 0.034 0.0343 1.57 0.003 0.00141 0.03 1.136 0.7223 1965325 CMLD1_000293 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccc(cc1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O02 compound treatment 0.076 0.0763 3.5 0.074 0.0724 1.76 3.7191 0.9496 1965326 CMLD1_000294 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O03 compound treatment 0.032 0.0323 1.48 0.031 0.0294 0.72 1.553 0.9444 1965327 CMLD1_000295 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O04 compound treatment 0.023 0.0233 1.07 0.029 0.0274 0.67 1.2268 0.9744 1965268 CMLD1_000296 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O05 compound treatment -0.023 -0.0227 -1.04 -0.005 -0.00656 -0.16 -0.8493 -0.806 1965328 CMLD1_000297 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O06 compound treatment 0.031 0.0313 1.43 0.031 0.0294 0.72 1.5206 0.9484 1965329 CMLD1_000298 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O07 compound treatment 0.062 0.0623 2.86 0.055 0.0534 1.3 2.9384 0.9364 1965330 CMLD1_000299 CCCCC=C[C@@H](NC(=O)c1cccs1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O08 compound treatment 0.013 0.0133 0.61 0.014 0.0124 0.3 0.6447 0.9478 1965331 CMLD1_000300 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O09 compound treatment 0.06 0.0603 2.76 0.048 0.0464 1.13 2.7532 0.922 1965332 CMLD1_000301 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O10 compound treatment 0.028 0.0283 1.3 0.028 0.0264 0.64 1.3718 0.9476 1965333 CMLD1_000302 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O11 compound treatment 0.05 0.0503 2.31 0.043 0.0414 1.01 2.343 0.9311 1965334 CMLD1_000303 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O12 compound treatment 0.025 0.0253 1.16 0.029 0.0274 0.67 1.2917 0.9655 1965335 CMLD1_000304 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O13 compound treatment 0.011 0.0113 0.52 0.013 0.0114 0.28 0.5626 0.9576 1965336 CMLD1_000305 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O14 compound treatment 0.008 0.00829 0.38 0.009 0.0074 0.18 0.3959 0.9417 1965337 CMLD1_000306 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O15 compound treatment 0.026 0.0263 1.21 0.026 0.0244 0.59 1.2725 0.9469 1965338 CMLD1_000307 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O16 compound treatment 0.009 0.00929 0.43 0.009 0.0074 0.18 0.4283 0.9266 1965339 CMLD1_000308 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O17 compound treatment 0.031 0.0313 1.43 0.033 0.0314 0.76 1.555 0.9566 1965340 CMLD1_000309 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O18 compound treatment -0.002 -0.00171 -0.08 0.005 0.0034 0.08 0.0029 0.0251 1965341 CMLD1_000310 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O19 compound treatment 0.025 0.0253 1.16 0.025 0.0234 0.57 1.2229 0.9465 1965342 CMLD1_000311 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O20 compound treatment 0.006 0.00629 0.29 0.01 0.00844 0.21 0.3489 0.9861 1965343 CMLD1_000312 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O21 mock treatment 0.053 0.0533 2.44 0.058 0.0564 1.37 2.6982 0.9628 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O22 mock treatment -0.001 -7.14E-4 -0.03 0.001 -5.61E-4 -0.01 -0.0328 -0.9245 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O23 mock treatment -0.002 -0.00171 -0.08 0.007 0.0054 0.13 0.0372 0.2434 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 O24 mock treatment 0.017 0.0173 0.79 0.012 0.0104 0.25 0.74 0.8891 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P01 compound treatment 0.042 0.0423 1.94 0.035 0.0334 0.81 1.9461 0.9255 1965344 CMLD1_000313 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P02 compound treatment -0.003 -0.00271 -0.12 0.024 0.0224 0.55 0.2978 0.5321 1965345 CMLD1_000314 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P03 compound treatment 0.03 0.0303 1.39 0.0367 0.0351 0.85 1.5862 0.9728 1965346 CMLD1_000315 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P04 compound treatment 0.011 0.0113 0.52 0.028 0.0264 0.64 0.8205 0.9942 1965347 CMLD1_000316 COC(=O)c1ccc(cc1)C23CC3(C2)C(NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P05 compound treatment 0.024 0.0243 1.11 0.035 0.0334 0.81 1.3624 0.988 1965348 CMLD1_000317 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P06 compound treatment 0.014 0.0143 0.66 0.021 0.0194 0.47 0.7974 0.9872 1965349 CMLD1_000318 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P07 compound treatment -0.045 -0.0447 -2.05 -0.047 -0.0486 -1.18 -2.2848 -0.9656 1965350 CMLD1_000319 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P08 compound treatment 0.02 0.0203 0.93 0.012 0.0104 0.25 0.8373 0.8683 1965351 CMLD1_000320 COC(=O)C1(Cc2ccccc2)NCC3=C(C)C(=O)C(C)C3=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P09 compound treatment 0.006 0.00631 0.29 0.018 0.0164 0.4 0.4871 0.9874 1965352 CMLD1_000321 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P10 compound treatment 0.019 0.0193 0.88 0.021 0.0194 0.47 0.9596 0.9569 1965353 CMLD1_000322 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P11 compound treatment 0.003 0.00329 0.15 0.013 0.0114 0.28 0.3032 0.9585 1965354 CMLD1_000323 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P12 compound treatment 0.037 0.0373 1.71 0.027 0.0254 0.62 1.6464 0.9055 1965355 CMLD1_000324 CC[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OC)OC[C@]4(C)[C@H]3C2=C1CN4C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P13 compound treatment -0.038 -0.0377 -1.73 -0.028 -0.0296 -0.72 -1.7311 -0.9243 1965356 CMLD1_000325 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P14 compound treatment 0.013 0.0133 0.61 0.025 0.0234 0.57 0.8338 0.9994 1965357 CMLD1_000326 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(OC)cc5)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P15 compound treatment 0.01 0.0103 0.47 0.008 0.00641 0.16 0.4437 0.8932 1965358 CMLD1_000327 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P16 compound treatment 0.012 0.0123 0.56 0.027 0.0254 0.62 0.8358 0.9989 1965359 CMLD1_000328 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)cc7COCOc67 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P17 compound treatment 0.014 0.0143 0.66 0.018 0.0164 0.4 0.7459 0.9719 1965360 CMLD1_000329 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P18 compound treatment 0.032 0.0323 1.48 0.006 0.00441 0.11 1.1227 0.7563 1965361 CMLD1_000330 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P19 compound treatment 0.014 0.0143 0.66 0.014 0.0124 0.3 0.6771 0.9384 1965362 CMLD1_000331 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P20 compound treatment 0.01 0.0103 0.47 0.015 0.0134 0.33 0.5646 0.9839 1965363 CMLD1_000332 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P21 mock treatment 0.027 0.0273 1.25 0.037 0.0354 0.86 1.4941 0.9834 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P22 mock treatment 0.01 0.0103 0.47 0.024 0.0224 0.55 0.7187 0.9973 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P23 mock treatment 0.034 0.0343 1.57 0.016 0.0144 0.35 1.36 0.8442 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1462 P24 mock treatment 0.028 0.0283 1.3 0.033 0.0314 0.76 1.4577 0.9682 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A01 compound treatment 0.0653 0.0637 2.92 0.0638 0.0614 1.49 3.122 0.9514 2065621 ICCB6_000001 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A02 compound treatment 0.0303 0.0287 1.32 -0.0012 -0.00357 -0.09 0.8703 0.6591 2065622 ICCB6_000002 OCCCCCCCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A03 compound treatment 0.0213 0.0197 0.9 -0.0072 -0.00957 -0.23 0.4753 0.5087 2065623 ICCB6_000003 CC1(C)OC(=O)C=C(CC(O)c2ccccc2)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A04 compound treatment 0.0203 0.0187 0.86 8.0E-4 -0.00157 -0.04 0.5804 0.675 2065624 ICCB6_000004 CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H]1OCCCc4ccc(C=O)o4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A05 compound treatment 0.1139 0.112 5.15 0.1155 0.113 2.75 5.5857 0.9568 2065625 ICCB6_000005 Clc1ccccc1C(CC(=O)c2ccccc2)C(=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A06 compound treatment 0.0323 0.0307 1.41 0.0278 0.0254 0.62 1.433 0.9314 2065626 ICCB6_000006 OCCCCCCCCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A07 compound treatment 0.0313 0.0297 1.36 -0.0052 -0.00757 -0.18 0.8339 0.6061 2065627 ICCB6_000007 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A08 compound treatment 0.0243 0.0227 1.04 0.0348 0.0324 0.79 1.294 0.9904 2065628 ICCB6_000008 OC[C@H](COCCCc1ccc(C=O)o1)OCc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A09 compound treatment 0.0013 -3.17E-4 -0.01 0.0188 0.0164 0.4 0.2715 0.6808 2065629 ICCB6_000009 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A10 compound treatment 0.0053 0.00368 0.17 0.0348 0.0324 0.79 0.6763 0.8396 2065630 ICCB6_000010 OCCOCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A11 compound treatment 0.0223 0.0207 0.95 0.0248 0.0224 0.54 1.0572 0.965 2065631 ICCB6_000011 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A12 compound treatment 0.0193 0.0177 0.81 0.0098 0.00739 0.18 0.702 0.843 2065632 ICCB6_000012 OCc1ccc(CCc2ccc(C=O)o2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A13 compound treatment 0.0022 6.83E-4 0.03 -0.0052 -0.00761 -0.19 -0.1087 -0.5793 2065633 ICCB6_000013 CCOC(=O)CC(C#N)(C(=O)OCC)c1nsc2ccccc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A14 compound treatment 0.0113 0.00973 0.45 0.0468 0.0444 1.08 1.0788 0.9236 2065634 ICCB6_000014 OCCOCCOCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A15 compound treatment -0.0077 -0.00932 -0.43 -2.0E-4 -0.00257 -0.06 -0.3463 -0.802 ICCB6_000015 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A16 compound treatment 0.0053 0.00368 0.17 0.0028 4.3E-4 0.01 0.1268 0.7495 2065635 ICCB6_000016 OCC1CC2CCN1CC2CCc3ccc(C=O)o3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A17 compound treatment -8.0E-4 -0.00232 -0.11 0.0108 0.00839 0.2 0.069 0.2999 1952805 ICCB6_000017 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(cc2c(coc12)C(O)(c3ccccc3)c4ccccc4)c5cc(I)cc(I)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A18 compound treatment 0.0032 0.00168 0.08 0.0268 0.0244 0.59 0.4739 0.7924 2065636 ICCB6_000018 OCCCCNC(=O)OCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A19 compound treatment 0.1739 0.172 7.9 0.1675 0.165 4.01 8.4264 0.9507 1952839 ICCB6_000019 Oc1ccccc1C#CC#Cc2ccccc2O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A20 compound treatment 0.0143 0.0127 0.58 0.0128 0.0104 0.25 0.5915 0.9298 2065637 ICCB6_000020 OCCCCc1ccc(C=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A21 compound treatment 3.0E-4 -0.00132 -0.06 0.0168 0.0144 0.35 0.2047 0.5765 1952635 ICCB6_000021 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A22 compound treatment 0.0393 0.0377 1.73 0.0218 0.0194 0.47 1.5569 0.8681 2065638 ICCB6_000022 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A23 mock treatment -0.0097 -0.0113 -0.52 8.0E-4 -0.00157 -0.04 -0.3933 -0.7572 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 A24 mock treatment 0.0293 0.0277 1.27 0.0228 0.0204 0.5 1.2498 0.9157 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B01 compound treatment 0.0323 0.0307 1.41 0.0478 0.0454 1.1 1.7769 0.9927 2065621 ICCB6_000023 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B02 compound treatment 0.0263 0.0247 1.13 0.0198 0.0174 0.42 1.101 0.9096 2065639 ICCB6_000024 OB1OC(COCc2ccccc2)CC=C1C(=C)CCCc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B03 compound treatment 0.0143 0.0127 0.58 0.0108 0.00839 0.2 0.5571 0.9008 2065640 ICCB6_000025 CC1(C)OC(=O)C=C(CC(O)C2CCCCC2)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B04 compound treatment 0.0143 0.0127 0.58 0.0068 0.00439 0.11 0.4883 0.8227 2065641 ICCB6_000026 CC(C)C(=C)C1=CCC(COCc2ccccc2)OB1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B05 compound treatment 0.0163 0.0147 0.68 0.0058 0.00339 0.08 0.536 0.7875 2065642 ICCB6_000027 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B06 compound treatment 0.0153 0.0137 0.63 0.0088 0.00639 0.16 0.5551 0.8559 2065643 ICCB6_000028 CCCC(=C)C1=CCC(COCc2ccccc2)OB1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B07 compound treatment 0.0183 0.0167 0.77 0.0138 0.0114 0.28 0.7384 0.9052 2065644 ICCB6_000029 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B08 compound treatment 0.0133 0.0117 0.54 0.0088 0.00639 0.16 0.4903 0.8755 2065645 ICCB6_000030 O[C@@H]([C@H](Oc1ccccc1)C=C)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B09 compound treatment 0.0213 0.0197 0.9 0.0108 0.00839 0.2 0.7841 0.8453 2065646 ICCB6_000031 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B10 compound treatment 0.0143 0.0127 0.58 0.0098 0.00739 0.18 0.5399 0.8838 2065647 ICCB6_000032 O[C@H](COCc1ccccc1)[C@H](Oc2ccccc2)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B11 compound treatment 0.0143 0.0127 0.58 0.0248 0.0224 0.54 0.7978 0.9994 2065648 ICCB6_000033 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B12 compound treatment 0.0073 0.00573 0.26 0.0038 0.00139 0.03 0.2098 0.7915 2065649 ICCB6_000034 CC(C)C(=C)C(=O)CCC(COCc1ccccc1)OC(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B13 compound treatment 0.0093 0.00773 0.35 0.0028 3.9E-4 0.01 0.2574 0.7258 2065650 ICCB6_000035 [O-][N+](=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B14 compound treatment 0.0509 0.0493 2.26 0.0495 0.0471 1.14 2.4093 0.9502 2065651 ICCB6_000036 CCCC(=C=CC[C@@H](OC(=O)Nc1ccc(Br)cc1)c2ccccc2)CCOC(=O)Nc3ccc(Br)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B15 compound treatment 0.0563 0.0547 2.51 0.0478 0.0454 1.1 2.5551 0.9319 1952458 ICCB6_000037 Fc1ccc(cc1Br)[C@@H]2C3=C(C[C@@H]4C2=CCn5n4c(=O)n(c6ccccc6)c5=O)C(=O)OC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B16 compound treatment 0.0383 0.0367 1.68 0.0318 0.0294 0.71 1.6964 0.9271 2065652 ICCB6_000038 CC(C)C(=C=CC[C@H](COCc1ccccc1)OC(=O)c2ccc(Br)cc2)CCOC(=O)c3ccc(Br)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B17 compound treatment 0.0313 0.0297 1.36 0.0278 0.0254 0.62 1.4006 0.9358 1952808 ICCB6_000039 CCCCCc1cc2ccccc2o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B18 compound treatment 0.0093 0.00773 0.35 0.0088 0.00639 0.16 0.3606 0.9315 2065653 ICCB6_000040 CC1(C)OC[C@@H](C=C)[C@H](CCc2ccccc2)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B19 compound treatment 0.0939 0.0923 4.23 0.0895 0.0871 2.12 4.4913 0.9487 1952842 ICCB6_000041 COC(=O)Cc1cc(cc(I)c1O)c2cc(F)cc(I)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B20 compound treatment 0.0083 0.00673 0.31 0.0108 0.00839 0.2 0.3626 0.9798 2065654 ICCB6_000042 CCC[C@@]1(CCO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)O[C@@H](Cc4ccccc4)CC=C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B21 compound treatment 0.0343 0.0327 1.5 0.0478 0.0454 1.1 1.8418 0.9886 1952636 ICCB6_000043 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B22 compound treatment -0.0147 -0.0163 -0.75 -0.0062 -0.00861 -0.21 -0.6755 -0.8719 3056822 ICCB6_000044 CC(C)[Si](OC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)c4ccccc4C3=O)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B23 mock treatment 0.0153 0.0137 0.63 -0.0012 -0.00361 -0.09 0.3832 0.6027 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 B24 mock treatment 0.0113 0.00973 0.45 0.0038 0.00143 0.03 0.3402 0.7599 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C01 compound treatment 0.0233 0.0217 1.0 0.0198 0.0174 0.42 1.0037 0.9271 2065655 ICCB6_000045 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(C)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C02 compound treatment 0.0503 0.0487 2.23 0.0298 0.0274 0.67 2.0511 0.8796 2065656 ICCB6_000046 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C03 compound treatment -0.0047 -0.00632 -0.29 -0.0072 -0.00957 -0.23 -0.3694 -0.9941 2065657 ICCB6_000047 COC(=O)c1cn2c(c1C(=O)OC)c(=O)n(C)c3ccccc32 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C04 compound treatment 0.0243 0.0227 1.04 0.0088 0.00639 0.16 0.847 0.8036 2065658 ICCB6_000048 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@H](COC2=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C05 compound treatment 0.0083 0.0067 0.31 -0.0012 -0.00357 -0.09 0.156 0.4883 2065659 ICCB6_000049 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3Cl)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C06 compound treatment 0.0263 0.0247 1.13 0.0158 0.0134 0.33 1.0322 0.8748 2065660 ICCB6_000050 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C07 compound treatment 0.0073 0.00568 0.26 -0.0042 -0.00657 -0.16 0.0713 0.2333 2065661 ICCB6_000051 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)CCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C08 compound treatment 0.0213 0.0197 0.9 0.0098 0.00739 0.18 0.7669 0.8313 2065662 ICCB6_000052 CC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2)C(=O)OC1(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C09 compound treatment 0.0103 0.00873 0.4 -0.0012 -0.00357 -0.09 0.2218 0.5413 2065663 ICCB6_000053 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C10 compound treatment 0.0083 0.00673 0.31 0.0128 0.0104 0.25 0.3969 0.995 2065664 ICCB6_000054 COC(=O)[C@H](Cc1ccccc1)NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C11 compound treatment 0.0143 0.0127 0.58 0.0108 0.00839 0.2 0.5571 0.9008 2065665 ICCB6_000055 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C12 compound treatment 0.0403 0.0387 1.78 0.0318 0.0294 0.71 1.7612 0.9199 2065666 ICCB6_000056 CCc1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C13 compound treatment -0.0037 -0.00532 -0.24 -0.0172 -0.0196 -0.48 -0.5096 -0.9515 1065064 ICCB6_000057 [O-][N+](=O)c1ccc(CBr)c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C14 compound treatment 0.0033 0.00173 0.08 0.0098 0.00739 0.18 0.1832 0.9327 2065667 ICCB6_000058 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(Oc3ccccc3)cc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C15 compound treatment -0.0237 -0.0253 -1.16 -0.0242 -0.0266 -0.65 -1.2768 -0.9621 1952482 ICCB6_000059 Fc1ccc(cc1Br)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C16 compound treatment -0.0087 -0.0103 -0.47 -0.0042 -0.00661 -0.16 -0.4466 -0.8976 2065668 ICCB6_000060 COc1cccc(C)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C17 compound treatment -0.0067 -0.00832 -0.38 -0.0052 -0.00757 -0.18 -0.3998 -0.9442 1952809 ICCB6_000061 CC(=O)Oc1ccccc1C#Cc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C18 compound treatment 0.0303 0.0287 1.32 0.0238 0.0214 0.52 1.2994 0.9173 2065669 ICCB6_000062 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(C#N)cc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C19 compound treatment 0.0443 0.0427 1.96 0.0508 0.0484 1.18 2.2176 0.9702 1952773 ICCB6_000063 CCCNC(=O)c1cc(cc2c3C(=O)OC4(CCCC4)c3oc12)c5cc(F)cc(F)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C20 compound treatment 0.0033 0.00173 0.08 0.0178 0.0154 0.37 0.3208 0.8385 2065670 ICCB6_000064 CCOC(=O)CNC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C21 compound treatment 0.0593 0.0577 2.65 0.0598 0.0574 1.4 2.8587 0.9552 1952585 ICCB6_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5cccc6ccccc56 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C22 compound treatment 0.0093 0.00773 0.35 0.0238 0.0214 0.52 0.6185 0.9826 2065671 ICCB6_000066 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2F)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C23 mock treatment -0.0057 -0.0073 -0.33 -0.0162 -0.0186 -0.45 -0.5566 -0.989 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 C24 mock treatment -0.0117 -0.0133 -0.61 -0.0112 -0.0136 -0.33 -0.6642 -0.959 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D01 compound treatment 0.0493 0.0477 2.19 0.0418 0.0394 0.96 2.225 0.9313 2065672 ICCB6_000067 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D02 compound treatment 0.0032 0.00168 0.08 -2.0E-4 -0.00261 -0.06 0.0097 0.0969 2065673 ICCB6_000068 CC(C)[Si](OC[C@@H]1CC=C(C)B(O)O1)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D03 compound treatment 0.1519 0.15 6.89 0.1585 0.156 3.8 7.5583 0.9605 2065674 ICCB6_000069 CCOC(=O)C1[C@H](CCc2ccccc2)O[C@H](CCc3ccccc3)CC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D04 compound treatment -0.0017 -0.00329 -0.15 0.0108 0.00839 0.2 0.0377 0.1484 2065675 ICCB6_000070 CC(C)[Si](OC[C@H]1OB(O)CC=C1)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D05 compound treatment 0.0673 0.0657 3.01 0.0598 0.0574 1.4 3.1181 0.9387 2065676 ICCB6_000071 C[Si](C)(C(N[Si](=O)(=O)c1ccccc1)c2ccccc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D06 compound treatment 0.0363 0.0347 1.59 0.0278 0.0254 0.62 1.5627 0.9149 2065677 ICCB6_000072 CC(C)[Si](OCC(O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D07 compound treatment 0.0253 0.0237 1.09 0.0138 0.0114 0.28 0.9654 0.8597 2065678 ICCB6_000073 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D08 compound treatment 0.0093 0.0077 0.35 0.0128 0.0104 0.25 0.4284 0.9865 2065679 ICCB6_000074 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D09 compound treatment -0.0027 -0.00427 -0.2 -0.0112 -0.0136 -0.33 -0.3724 -0.9686 2065680 ICCB6_000075 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)CCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D10 compound treatment 0.0063 0.0047 0.22 0.0058 0.00339 0.08 0.2108 0.913 2065681 ICCB6_000076 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D11 compound treatment 0.0403 0.0387 1.78 0.0308 0.0284 0.69 1.744 0.9152 2065682 ICCB6_000077 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D12 compound treatment 0.0063 0.0047 0.22 0.0128 0.0104 0.25 0.3311 0.9969 2065683 ICCB6_000078 CC(C)[Si](OCC(O)/C(=C\CO)/C)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D13 compound treatment 0.0243 0.0227 1.04 0.0028 3.9E-4 0.01 0.7438 0.7135 1952278 ICCB6_000079 COC(=O)c1nc(oc1C)C(NC(=O)CCc2cn(CC=C)c3ccccc23)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D14 compound treatment -0.0017 -0.00327 -0.15 0.0208 0.0184 0.45 0.2102 0.4458 2065684 ICCB6_000080 CC(C)[Si](OCC(O)/C=C\CO)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D15 compound treatment 0.0849 0.0833 3.82 0.0875 0.0851 2.07 4.1651 0.9585 2065685 ICCB6_000081 CCOCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOCC)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D16 compound treatment 0.0023 7.33E-4 0.03 0.0158 0.0134 0.33 0.254 0.7759 2065686 ICCB6_000082 CC(C)[Si](OC[C@@H](O)[C@@]1(C)OC(C)(C)OC1CO)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D17 compound treatment 0.0879 0.0863 3.96 0.0835 0.0811 1.97 4.1936 0.9482 1952811 ICCB6_000083 CC(C)(C)[Si](C)(C)Oc1ccc(C#C)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D18 compound treatment 0.0053 0.00373 0.17 0.0088 0.00639 0.16 0.2309 0.9988 2065687 ICCB6_000084 CC(C)[Si](OC[C@@H](O)[C@H]1OC(C)(C)OC1CO)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D19 compound treatment 0.0909 0.0893 4.1 0.0885 0.0861 2.09 4.3768 0.9514 1952780 ICCB6_000085 COc1cccc(c1)c2c(oc3ccccc23)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D20 compound treatment 0.0053 0.0037 0.17 -0.0012 -0.00361 -0.09 0.058 0.3034 2065688 ICCB6_000086 CC1(C)OC(CO)[C@H](O1)[C@H](O)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D21 compound treatment -0.0047 -0.00629 -0.29 0.0188 0.0164 0.4 0.0779 0.1584 1952670 ICCB6_000087 COCCNC(=O)OC[C@H]1CCC[C@@]2(C[C@@H](C[C@@H](CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D22 compound treatment 0.0103 0.00873 0.4 0.0028 3.9E-4 0.01 0.2899 0.7236 2065689 ICCB6_000088 C/C(=C/CO)/[C@H](O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D23 mock treatment 0.0013 -2.67E-4 -0.01 0.0108 0.00839 0.2 0.1356 0.6634 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 D24 mock treatment 0.0093 0.0077 0.35 0.0098 0.00739 0.18 0.3768 0.9509 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E01 compound treatment 0.0443 0.0427 1.96 0.0298 0.0274 0.67 1.8565 0.897 2065690 ICCB6_000089 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)c(Cl)c4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E02 compound treatment 0.0103 0.00873 0.4 0.0365 0.0341 0.83 0.8693 0.9443 2065691 ICCB6_000090 COc1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E03 compound treatment 0.1069 0.105 4.83 0.1125 0.11 2.68 5.3082 0.9612 2065692 ICCB6_000091 CCOC(=O)C1[C@@H](O[C@@H](CC1=O)c2ccccc2)C3CCCCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E04 compound treatment 0.0093 0.00773 0.35 0.0078 0.00539 0.13 0.3434 0.9084 2065693 ICCB6_000092 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](O)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E05 compound treatment -0.0017 -0.00327 -0.15 0.0148 0.0124 0.3 0.1071 0.3182 2065694 ICCB6_000093 COc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)[Si](C)(C)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E06 compound treatment 0.0183 0.0167 0.77 0.0148 0.0124 0.3 0.7556 0.9166 2065695 ICCB6_000094 CC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E07 compound treatment 0.0253 0.0237 1.09 0.0068 0.00439 0.11 0.845 0.7728 2065696 ICCB6_000095 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E08 compound treatment 0.0689 0.0673 3.09 0.0438 0.0414 1.01 2.8949 0.8914 2065697 ICCB6_000096 CCOC(=O)c1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E09 compound treatment 0.0303 0.0287 1.32 0.0198 0.0174 0.42 1.2307 0.8894 2065698 ICCB6_000097 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E10 compound treatment 0.0433 0.0417 1.91 0.0358 0.0334 0.81 1.9273 0.9271 2065699 ICCB6_000098 CCCCOC(=O)c1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E11 compound treatment -0.0107 -0.0123 -0.56 0.0028 3.9E-4 0.01 -0.3911 -0.6951 1952474 ICCB6_000099 OCCCCCNC(CCO)Cc1ccc2ccccc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E12 compound treatment 0.0273 0.0257 1.18 0.0218 0.0194 0.47 1.1678 0.919 2065700 ICCB6_000100 COC(=O)[C@@H](NC(=O)OC/C=C/c1ccc(CCCCCCO)o1)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E13 compound treatment 0.0203 0.0187 0.86 -0.0122 -0.0146 -0.36 0.3562 0.3832 1952280 ICCB6_000101 COC(=O)c1nc2oc1CC/C=C/Cn3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C)c4ccccc34 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E14 compound treatment 0.0259 0.0243 1.12 0.0255 0.0231 0.56 1.186 0.9495 2065701 ICCB6_000102 COc1cccc(Cl)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E15 compound treatment 0.0143 0.0127 0.58 0.0288 0.0264 0.64 0.8666 0.9989 1952487 ICCB6_000103 Fc1ccc(cc1Br)[C@H]2C3=CCn4n(C3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)c(=O)n(c6ccccc6)c4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E16 compound treatment -0.0047 -0.00627 -0.29 0.0098 0.00739 0.18 -0.0762 -0.2247 2065702 ICCB6_000104 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E17 compound treatment 0.0053 0.00373 0.17 0.0158 0.0134 0.33 0.3512 0.9549 1952813 ICCB6_000105 OCCCC#Cc1cc(O)cc(Cl)c1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E18 compound treatment -0.0017 -0.00327 -0.15 0.0138 0.0114 0.28 0.0899 0.2854 2065703 ICCB6_000106 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](OC(=O)C)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E19 compound treatment -7.0E-4 -0.00227 -0.1 0.0028 3.9E-4 0.01 -0.0668 -0.64 3107406 ICCB6_000107 COC(=O)/C=C/c1cc(OC)c2oc(c(C)c2c1)c3ccccc3.c1ccsc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E20 compound treatment 0.0083 0.00673 0.31 0.0088 0.00639 0.16 0.3282 0.9495 2065704 ICCB6_000108 C[C@@H]([C@H](OC(=O)C)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E21 compound treatment -0.0487 -0.0503 -2.31 -0.0392 -0.0416 -1.01 -2.3454 -0.9317 ICCB6_000109 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E22 compound treatment 0.0153 0.0137 0.63 0.0218 0.0194 0.47 0.7787 0.9898 2065705 ICCB6_000110 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2cccc(C)c2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E23 mock treatment -0.0027 -0.00432 -0.2 -0.0032 -0.00557 -0.14 -0.2358 -0.9829 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 E24 mock treatment 0.0022 6.83E-4 0.03 0.0068 0.00443 0.11 0.0983 0.8763 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F01 compound treatment 0.0043 0.00273 0.13 0.0378 0.0354 0.86 0.6971 0.8016 2065706 ICCB6_000111 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(OC)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F02 compound treatment -0.0077 -0.00932 -0.43 -0.0192 -0.0216 -0.53 -0.6737 -0.9947 2065707 ICCB6_000112 CC(C)[Si](OC[C@@H](O)C(C=C)C(O)c1ccccc1)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F03 compound treatment 0.1019 0.1 4.6 0.1105 0.108 2.63 5.1108 0.9648 1009686 ICCB6_000113 O=C(CC(C(=O)c1ccccc1)c2ccccc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F04 compound treatment -0.0037 -0.00532 -0.24 -0.0072 -0.00957 -0.23 -0.337 -0.9997 2065708 ICCB6_000114 OC/C=C\C(O)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F05 compound treatment -0.0177 -0.0193 -0.88 -0.0122 -0.0146 -0.36 -0.8759 -0.9198 2065709 ICCB6_000115 CCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F06 compound treatment -0.0088 -0.0103 -0.47 -0.0052 -0.00757 -0.18 -0.4647 -0.9154 2065710 ICCB6_000116 CC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F07 compound treatment 0.0163 0.0147 0.68 0.0088 0.00639 0.16 0.5876 0.8476 2065711 ICCB6_000117 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F08 compound treatment 0.0013 -3.17E-4 -0.01 -0.0132 -0.0156 -0.38 -0.2787 -0.7337 2065712 ICCB6_000118 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F09 compound treatment -0.0027 -0.00427 -0.2 0.0198 0.0174 0.42 0.1606 0.3447 2065713 ICCB6_000119 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F10 compound treatment 0.0043 0.00268 0.12 -0.0132 -0.0156 -0.38 -0.1814 -0.4547 2065714 ICCB6_000120 C[C@@H](O)C1=CC[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F11 compound treatment 0.1269 0.125 5.75 0.1185 0.116 2.82 6.0589 0.9464 1952476 ICCB6_000121 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2c(Br)sc3ccc(Cl)cc23)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F12 compound treatment -0.0067 -0.00832 -0.38 -0.0142 -0.0166 -0.4 -0.5553 -0.9996 2065715 ICCB6_000122 OC[C@@H]1[C@H]2[C@@H](CC=C1CO)C(=O)N(Cc3ccccc3)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F13 compound treatment 0.0063 0.00468 0.21 -0.0062 -0.00857 -0.21 0.0045 0.015 1952282 ICCB6_000123 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F14 compound treatment -0.0067 -0.00832 -0.38 -0.0052 -0.00757 -0.18 -0.3998 -0.9442 2065716 ICCB6_000124 CC1=C(CO)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F15 compound treatment 0.0233 0.0217 1.0 0.0358 0.0334 0.81 1.2788 0.9948 1952488 ICCB6_000125 Fc1ccc(cc1Br)[C@H]2C3=CCC4=C(C3CC5=C2C(=O)C(=CC5=O)I)C(=O)C(=CC4=O)I 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F16 compound treatment -0.0078 -0.00933 -0.43 -0.0052 -0.00757 -0.18 -0.4326 -0.929 2065717 ICCB6_000126 C/C(=C/CO)/C(O)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F17 compound treatment -0.0077 -0.00932 -0.43 0.0058 0.00339 0.08 -0.2438 -0.5604 1952814 ICCB6_000127 CC(=O)Cc1c(Cl)cc(cc1I)C(=O)NCCO[Si](C)(C)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F18 compound treatment -0.0187 -0.0203 -0.93 -0.0082 -0.0106 -0.26 -0.8389 -0.87 2065718 ICCB6_000128 CC(C)[Si](OCC1OB(O)CC=C1C)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F19 compound treatment 0.0929 0.0913 4.19 0.0995 0.0971 2.36 4.6308 0.9632 1952785 ICCB6_000129 CCc1cc(OC)c2oc(c(C(=O)c3ccccc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F20 compound treatment 0.0163 0.0147 0.68 0.0108 0.00839 0.2 0.622 0.8813 2065719 ICCB6_000130 OB1CC=C(C(O1)c2ccccc2)C(=C)COCc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F21 compound treatment -0.0167 -0.0183 -0.84 -0.0102 -0.0126 -0.31 -0.8091 -0.9071 3107360 ICCB6_000131 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccccc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F22 compound treatment 0.0033 0.00173 0.08 0.0178 0.0154 0.37 0.3208 0.8385 2065720 ICCB6_000132 OC/C=C(\C(O)c1ccccc1)/C(=C)COCc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F23 mock treatment -0.0147 -0.0163 -0.75 -0.0142 -0.0166 -0.4 -0.8131 -0.9585 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 F24 mock treatment -0.0067 -0.0083 -0.38 0.0088 0.00643 0.16 -0.1585 -0.3853 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G01 compound treatment 0.0493 0.0477 2.19 0.0528 0.0504 1.23 2.4141 0.9624 2065721 ICCB6_000133 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4cccs4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G02 compound treatment 3.0E-4 -0.00132 -0.06 0.0048 0.00239 0.06 -0.0016 -0.0194 3057351 ICCB6_000134 CC(C)C[C@H](CI)C(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G03 compound treatment -0.0067 -0.00827 -0.38 -2.0E-4 -0.00261 -0.06 -0.313 -0.8141 2065722 ICCB6_000135 Clc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)C(=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G04 compound treatment 0.0063 0.0047 0.22 0.0028 3.9E-4 0.01 0.1592 0.7375 3057353 ICCB6_000136 CC(C)(C)OC[C@@H](O)[C@H]1O[C@H](NO)C2OC(C)(C)OC12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G05 compound treatment -0.0147 -0.0163 -0.75 0.0038 0.00139 0.03 -0.5036 -0.6744 2065723 ICCB6_000137 CCCCCCCNCC(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CNC(=O)CCNCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G06 compound treatment 0.0313 0.0297 1.36 0.0388 0.0364 0.88 1.5897 0.9781 2065724 ICCB6_000138 CC(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G07 compound treatment 0.0173 0.0157 0.72 0.0198 0.0174 0.42 0.8091 0.9676 2065725 ICCB6_000139 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G08 compound treatment 0.0133 0.0117 0.54 0.0048 0.00239 0.06 0.4215 0.779 2065726 ICCB6_000140 CC(C)(C)[Si](C)(C)OCC1=CC(C#C)N(C=C1)C(=O)c2ccccc2Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G09 compound treatment 0.0253 0.0237 1.09 0.0248 0.0224 0.54 1.1545 0.9487 2065727 ICCB6_000141 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G10 compound treatment -0.0017 -0.00327 -0.15 0.0078 0.00539 0.13 -0.0133 -0.0667 3057357 ICCB6_000142 OC(=O)c1[se]c2ccccc2c1Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G11 compound treatment 0.0323 0.0307 1.41 0.0208 0.0184 0.45 1.3127 0.8878 1952478 ICCB6_000143 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2ccc3ccccc3c2Br)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G12 compound treatment 0.0273 0.0257 1.18 0.0248 0.0224 0.54 1.2193 0.9383 3057359 ICCB6_000144 CC(C)(C)[Si](C)(C)OCC1=CC(C=C)N(C=C1)C(=O)c2[se]c3ccccc3c2Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G13 compound treatment 0.0123 0.0107 0.49 -0.0022 -0.00461 -0.11 0.2687 0.5324 1952284 ICCB6_000145 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G14 compound treatment 0.0083 0.0067 0.31 0.0038 0.00139 0.03 0.2412 0.7802 2065728 ICCB6_000146 CCCCCC1C=C(CO[Si](C)(C)C(C)(C)C)C=CN1C(=O)c2ccccc2Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G15 compound treatment 3.0E-4 -0.00132 -0.06 0.0058 0.00339 0.08 0.0156 0.1523 2065729 ICCB6_000147 CCOCOc1cc(OCOCC)c2C(=O)CC(Oc2c1)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G16 compound treatment 0.0803 0.0787 3.61 0.0748 0.0724 1.76 3.7975 0.9455 2065730 ICCB6_000148 CC(C)(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G17 compound treatment 0.0353 0.0337 1.55 0.0438 0.0414 1.01 1.8054 0.9783 1952760 ICCB6_000149 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(c2cc(F)cc(F)c2)c3oc4c(C(=O)OC4(c5ccccc5)c6ccccc6)c3c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G18 compound treatment 3.0E-4 -0.00127 -0.06 -0.0012 -0.00361 -0.09 -0.1032 -0.98 2065731 ICCB6_000150 CC(=O)N[C@@H](CI)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G19 compound treatment 0.1189 0.117 5.38 0.1235 0.121 2.94 5.8865 0.9597 1952788 ICCB6_000151 CCc1cc(OC)c2oc(c(C(=O)c3ccc(OC)cc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G20 compound treatment -0.0147 -0.0163 -0.75 -0.0052 -0.00761 -0.19 -0.6583 -0.8565 2065732 ICCB6_000152 COc1cc2CCN(Cc3ccccc3Br)C(C=C)c2cc1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G21 compound treatment 0.0022 6.83E-4 0.03 8.0E-4 -0.00161 -0.04 -0.0056 -0.1107 1952728 ICCB6_000153 Cc1ccc2oc(=O)cc(c3cccs3)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G22 compound treatment -7.0E-4 -0.00227 -0.1 0.0058 0.00339 0.08 -0.0152 -0.1148 2065733 ICCB6_000154 CN1C(=O)C2C(C1=O)C3(C4C(C5C=C(CCCO[Si](C)(C)C(C)(C)C)CC2N53)C(=O)N(C)C4=O)C(=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G23 mock treatment -0.0027 -0.00432 -0.2 0.0038 0.00143 0.03 -0.1154 -0.5741 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 G24 mock treatment 0.0183 0.0167 0.77 0.0208 0.0184 0.45 0.8587 0.967 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H01 compound treatment 0.0433 0.0417 1.91 0.0428 0.0404 0.98 2.0476 0.9519 2065734 ICCB6_000155 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4Cl)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H02 compound treatment 0.0093 0.0077 0.35 0.0148 0.0124 0.3 0.4628 0.9969 2065735 ICCB6_000156 CC(=C)C1=CCB(O)OC1c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H03 compound treatment 0.0053 0.00373 0.17 0.0098 0.00739 0.18 0.2481 0.9997 2065736 ICCB6_000157 CC(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H04 compound treatment 0.0053 0.00373 0.17 0.0078 0.00539 0.13 0.2137 0.9913 2065737 ICCB6_000158 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H05 compound treatment 0.0123 0.0107 0.49 0.0208 0.0184 0.45 0.6642 0.9989 2065738 ICCB6_000159 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H06 compound treatment 0.0103 0.00873 0.4 0.0168 0.0144 0.35 0.5306 0.9977 2065739 ICCB6_000160 CC(=C)/C(=C/CO)/C(O)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H07 compound treatment 0.0073 0.00573 0.26 0.0258 0.0234 0.57 0.588 0.9385 2065740 ICCB6_000161 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H08 compound treatment 0.0123 0.0107 0.49 0.0208 0.0184 0.45 0.6642 0.9989 2065741 ICCB6_000162 CC1=NC(C)(C)[C@@H]2CCC(=C)C1C2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H09 compound treatment 0.0253 0.0237 1.09 0.0138 0.0114 0.28 0.9654 0.8597 2065742 ICCB6_000163 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H10 compound treatment 0.0033 0.00173 0.08 0.0148 0.0124 0.3 0.2692 0.864 2065743 ICCB6_000164 C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H11 compound treatment 0.0123 0.0107 0.49 0.0188 0.0164 0.4 0.6298 0.9945 1952534 ICCB6_000165 C[C@H](N)C(Oc1ccccc1Br)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H12 compound treatment 0.0013 -2.67E-4 -0.01 0.0158 0.0134 0.33 0.2215 0.68 2065744 ICCB6_000166 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H13 compound treatment 0.0023 7.33E-4 0.03 -0.0152 -0.0176 -0.43 -0.279 -0.6496 1952286 ICCB6_000167 COC(=O)c1nc(oc1CCC=C)C(NC(=O)[C@H](Cc2cn(CC=C)cn2)NC(=O)OCc3ccccc3)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H14 compound treatment 0.0023 7.33E-4 0.03 0.0118 0.00939 0.23 0.1852 0.8025 2065745 ICCB6_000168 CC(C)C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H15 compound treatment 0.0959 0.0943 4.33 0.0975 0.0951 2.31 4.6937 0.9569 1952677 ICCB6_000169 CCCCCCC#Cc1c(C(CC(=O)C)c2ccccc2)c(=O)oc3ccccc13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H16 compound treatment 0.0023 7.33E-4 0.03 0.0088 0.00639 0.16 0.1336 0.8406 2065746 ICCB6_000170 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H17 compound treatment 0.0143 0.0127 0.58 0.0108 0.00839 0.2 0.5571 0.9008 1952821 ICCB6_000171 CC(C)(C)[Si](C)(C)COCNC(=O)C1CC2C3C(OC2C(Cl)C1)C4(CCCC4)OC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H18 compound treatment 0.0023 7.33E-4 0.03 0.0148 0.0124 0.3 0.2368 0.7811 2065747 ICCB6_000172 COc1cc(C[C@H]2NC(C)(C)C3CCC(=C)[C@H]2C3)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H19 compound treatment 0.0023 7.33E-4 0.03 0.0068 0.00439 0.11 0.0992 0.8868 1952600 ICCB6_000173 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H20 compound treatment 0.0163 0.0147 0.68 0.0168 0.0144 0.35 0.7251 0.9531 2065748 ICCB6_000174 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2C)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H21 compound treatment 0.0013 -2.67E-4 -0.01 8.0E-4 -0.00161 -0.04 -0.0364 -0.8862 1952730 ICCB6_000175 O=c1cc(Cc2ccccc2)c3ccccc3o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H22 compound treatment 0.0183 0.0167 0.77 0.0258 0.0234 0.57 0.9447 0.9891 2065749 ICCB6_000176 CC1(C)N=C(/C=C/2\C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H23 mock treatment 3.0E-4 -0.00127 -0.06 0.0048 0.00239 0.06 0.0 -1.0E-4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 H24 mock treatment 0.0083 0.0067 0.31 0.0118 0.00939 0.23 0.3788 0.9893 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I01 compound treatment 0.0092 0.00768 0.35 0.0198 0.0174 0.42 0.5481 0.9959 2065750 ICCB6_000177 COC(=O)[C@@H]1[C@H](N([C@H](c2ccccc2)[C@@]13C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6)C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I02 compound treatment 0.0533 0.0517 2.37 0.0368 0.0344 0.84 2.2687 0.902 2065751 ICCB6_000178 CC(C)(C)[Si](C)(C)OCCCC1=CC2C3C(C(=O)N(Cc4ccccc4)C3=O)C5(C6C(C(C1)N25)C(=O)N(Cc7ccccc7)C6=O)C(=O)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I03 compound treatment 0.0143 0.0127 0.58 0.0188 0.0164 0.4 0.6947 0.9827 2065752 ICCB6_000179 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Cl)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I04 compound treatment -0.0317 -0.0333 -1.53 -0.0292 -0.0316 -0.77 -1.6222 -0.9496 2065753 ICCB6_000180 COc1cc(CN[C@@H](C)[C@H](Oc2ccccc2Br)c3ccccc3)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I05 compound treatment -0.0177 -0.0193 -0.88 -0.0042 -0.00661 -0.16 -0.7384 -0.8222 2065754 ICCB6_000181 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I06 compound treatment -0.0207 -0.0223 -1.02 -0.0112 -0.0136 -0.33 -0.956 -0.8907 2065755 ICCB6_000182 COc1cc(CN[C@H]([C@H](O)c2ccccc2)c3ccccc3)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I07 compound treatment -0.0148 -0.0164 -0.75 0.0118 0.00939 0.23 -0.3693 -0.4707 2065756 ICCB6_000183 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I08 compound treatment 0.0423 0.0407 1.87 0.0338 0.0314 0.76 1.8605 0.922 2065757 ICCB6_000184 COc1cc(CN(Cc2ccccc2Br)[C@H]([C@H](O)c3ccccc3)c4ccccc4)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I09 compound treatment 0.0032 0.00168 0.08 -0.0012 -0.00357 -0.09 -0.0068 -0.0588 2065758 ICCB6_000185 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I10 compound treatment 0.0323 0.0307 1.41 0.0278 0.0254 0.62 1.433 0.9314 2065759 ICCB6_000186 COc1cc(CN(Cc2ccccc2Br)[C@H](C)C(Oc3ccccc3Br)c4ccccc4)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I11 compound treatment 0.0293 0.0277 1.27 0.0188 0.0164 0.4 1.181 0.8862 1952544 ICCB6_000187 O=C1Nc2ccccc2[C@@]31[C@@H](C#N)C4N([C@H]3c5ccccc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I12 compound treatment 0.0293 0.0277 1.27 0.0338 0.0314 0.76 1.4389 0.9702 2065760 ICCB6_000188 COc1cc(CN(Cc2ccccc2Br)[C@H](C(Oc3ccccc3Br)c4ccccc4)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I13 compound treatment -0.0237 -0.0253 -1.16 -0.0142 -0.0166 -0.4 -1.1049 -0.9004 1952288 ICCB6_000189 COC(=O)c1nc2oc1CC/C=C/Cn3cnc(C[C@H](NC(=O)OCc4ccccc4)C(=O)NC2C(C)C)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I14 compound treatment -0.006 -0.00757 -0.35 -0.009 -0.0114 -0.28 -0.4416 -0.9938 2065761 ICCB6_000190 C[C@@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I15 compound treatment -0.0227 -0.0243 -1.11 -0.0072 -0.00961 -0.23 -0.9521 -0.8373 1952679 ICCB6_000191 Clc1ccc2oc(=O)cc(Sc3ccccc3)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I16 compound treatment -0.0267 -0.0283 -1.3 -0.0112 -0.0136 -0.33 -1.1506 -0.86 2065762 ICCB6_000192 C[C@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I17 compound treatment 0.2569 0.255 11.71 0.2505 0.248 6.03 12.5447 0.9524 1952823 ICCB6_000193 C#Cc1ccccc1Oc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I18 compound treatment -0.0117 -0.0133 -0.61 -0.0082 -0.0106 -0.26 -0.6126 -0.927 2065763 ICCB6_000194 C[C@H](C(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I19 compound treatment -0.0067 -0.00829 -0.38 0.0198 0.0174 0.42 0.0303 0.0532 1952601 ICCB6_000195 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I20 compound treatment 3.0E-4 -0.00127 -0.06 8.0E-4 -0.00161 -0.04 -0.0688 -0.9815 2065764 ICCB6_000196 C[C@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I21 compound treatment 0.0023 7.33E-4 0.03 0.0018 -6.1E-4 -0.01 0.0133 0.3612 1952746 ICCB6_000197 Cc1ccc(cc1)c2cc(=O)oc3ccccc23 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I22 compound treatment -0.0177 -0.0193 -0.88 -0.0122 -0.0146 -0.36 -0.8759 -0.9198 2065765 ICCB6_000198 C[C@@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I23 mock treatment -0.0157 -0.0173 -0.79 -0.0102 -0.0126 -0.31 -0.7767 -0.9147 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 I24 mock treatment -0.0107 -0.0123 -0.56 -0.0182 -0.0206 -0.5 -0.7521 -0.9983 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J01 compound treatment 0.0203 0.0187 0.86 0.0248 0.0224 0.54 0.9924 0.9758 2065766 ICCB6_000199 COC(=O)C1=CN([C@H](c2ccccc2)[C@]31C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J02 compound treatment -0.0087 -0.0103 -0.47 0.0038 0.00139 0.03 -0.3097 -0.6548 2065767 ICCB6_000200 CC1(C)N[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J03 compound treatment 0.0053 0.00373 0.17 0.0018 -6.1E-4 -0.01 0.1105 0.6434 2065768 ICCB6_000201 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Br)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J04 compound treatment 0.0083 0.0067 0.31 0.0038 0.00139 0.03 0.2412 0.7802 2065769 ICCB6_000202 CN1[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J05 compound treatment 0.0183 0.0167 0.77 0.0178 0.0154 0.37 0.8072 0.9455 2065770 ICCB6_000203 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J06 compound treatment 0.0819 0.0803 3.68 0.0985 0.0961 2.34 4.2569 0.9759 2065771 ICCB6_000204 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J07 compound treatment 0.0103 0.00873 0.4 0.0198 0.0174 0.42 0.5821 0.9996 2065772 ICCB6_000205 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J08 compound treatment 0.0653 0.0637 2.92 0.0568 0.0544 1.32 3.0017 0.9357 2065773 ICCB6_000206 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J09 compound treatment 0.0343 0.0327 1.5 0.0258 0.0234 0.57 1.4635 0.9118 2065774 ICCB6_000207 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J10 compound treatment 0.0373 0.0357 1.64 0.0348 0.0324 0.79 1.7155 0.9436 2065775 ICCB6_000208 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J11 compound treatment 0.0789 0.0773 3.55 0.0615 0.0591 1.44 3.5235 0.9209 2065776 ICCB6_000209 Cc1ccc(SC2(CC(=O)N(Cc3ccccc3)C2c4ccccc4I)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J12 compound treatment 0.0343 0.0327 1.5 0.0448 0.0424 1.03 1.7902 0.9832 2065777 ICCB6_000210 OCCOc1cccc(c1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J13 compound treatment -0.0078 -0.00933 -0.43 0.0128 0.0104 0.25 -0.1238 -0.2492 1952295 ICCB6_000211 COC(=O)c1nc(oc1CC(=O)CCl)C(NC(=O)NC(=O)OC(C)(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J14 compound treatment 0.0423 0.0407 1.87 0.0528 0.0504 1.23 2.1871 0.9791 2065778 ICCB6_000212 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J15 compound treatment 0.0073 0.0057 0.26 -0.0012 -0.00357 -0.09 0.1235 0.4483 1952690 ICCB6_000213 COC(=O)CC(C(=O)OC)c1ccccc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J16 compound treatment 0.0459 0.0443 2.03 0.0555 0.0531 1.29 2.3503 0.976 2065779 ICCB6_000214 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC(C(=O)OC)C(=O)OC)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J17 compound treatment 0.0619 0.0603 2.77 0.0435 0.0411 1.0 2.6628 0.9052 1952825 ICCB6_000215 CCCC(C)(O)C#Cc1cc(cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)c1OC(=O)C)c2cc(F)cc(F)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J18 compound treatment 0.0859 0.0843 3.87 0.0665 0.0641 1.56 3.8364 0.9201 2065780 ICCB6_000216 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J19 compound treatment 0.0373 0.0357 1.64 0.0358 0.0334 0.81 1.7327 0.9475 1952605 ICCB6_000217 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J20 compound treatment 0.0253 0.0237 1.09 0.0288 0.0264 0.64 1.2233 0.9683 2065781 ICCB6_000218 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J21 compound treatment -0.0057 -0.00732 -0.34 -2.0E-4 -0.00261 -0.06 -0.2821 -0.8262 3005760 ICCB6_000219 CCOP(=O)(O)OCC.Cc1cc(=O)oc2ccc(Cl)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J22 compound treatment 0.0153 0.0137 0.63 0.0128 0.0104 0.25 0.6239 0.9195 2065782 ICCB6_000220 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCNC(=O)N)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J23 mock treatment -0.0037 -0.00532 -0.24 -0.0032 -0.00557 -0.14 -0.2682 -0.9615 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 J24 mock treatment 0.0163 0.0147 0.68 0.0208 0.0184 0.45 0.7939 0.9799 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K01 compound treatment 0.0053 0.00368 0.17 0.0218 0.0194 0.47 0.4528 0.9041 2065783 ICCB6_000221 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C)c5ccccc52 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K02 compound treatment -0.0037 -0.00532 -0.24 -0.0042 -0.00657 -0.16 -0.2854 -0.979 2065784 ICCB6_000222 CC(Oc1ccccc1Br)[C@H](N(C)C)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K03 compound treatment 0.0393 0.0377 1.73 0.0348 0.0324 0.79 1.7804 0.9365 2065785 ICCB6_000223 COC(=O)C(C(c1ccc(OC)cc1)[Si](C)(C)c2ccccc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K04 compound treatment -0.0077 -0.00932 -0.43 -0.0042 -0.00657 -0.16 -0.4151 -0.91 2065786 ICCB6_000224 C[C@H](C(Oc1ccccc1[N+](=O)[O-])c2ccccc2)N(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K05 compound treatment -0.0047 -0.00632 -0.29 0.0048 0.00239 0.06 -0.1638 -0.5542 2065787 ICCB6_000225 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K06 compound treatment -0.0118 -0.0134 -0.61 -0.0142 -0.0166 -0.4 -0.719 -0.9795 2065788 ICCB6_000226 COc1cc(/C=C/C=O)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K07 compound treatment -0.0088 -0.0103 -0.47 0.0168 0.0144 0.35 -0.0871 -0.1481 2065789 ICCB6_000227 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)CCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K08 compound treatment -0.0567 -0.0583 -2.67 -0.0472 -0.0496 -1.21 -2.7423 -0.9354 2065790 ICCB6_000228 COc1cc(/C=C/CN[C@H](C)[C@@H](O)c2ccccc2)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K09 compound treatment 0.0032 0.00168 0.08 0.0128 0.0104 0.25 0.2332 0.8828 2065791 ICCB6_000229 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K10 compound treatment -0.0088 -0.0103 -0.47 -0.0032 -0.00557 -0.14 -0.4303 -0.8744 2065792 ICCB6_000230 CC(C)[Si](OCC1CCC=CC1)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K11 compound treatment 0.0409 0.0393 1.8 0.0565 0.0541 1.32 2.2054 0.988 1034979 ICCB6_000231 c1c(cn2ccccc12)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K12 compound treatment -0.0088 -0.0103 -0.47 0.0068 0.00443 0.11 -0.2584 -0.5325 2065793 ICCB6_000232 CC1(C)COC(=O)C1OC(=O)C2CC3CCC2C=C3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K13 compound treatment -0.0207 -0.0223 -1.02 0.0078 0.00543 0.13 -0.6287 -0.6106 1952379 ICCB6_000233 CC(C)[Si](OCc1ccc(C=O)o1)(C(C)C)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K14 compound treatment 2.0E-4 -0.00133 -0.06 -0.0012 -0.00357 -0.09 -0.1044 -0.9848 2065794 ICCB6_000234 OCC1CC2CCC1C=C2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K15 compound treatment -0.0107 -0.0123 -0.56 -0.0182 -0.0206 -0.5 -0.7521 -0.9983 1952707 ICCB6_000235 CCCCSc1cc(=O)oc2cc(OC)ccc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K16 compound treatment 0.0259 0.0243 1.12 0.0258 0.0234 0.57 1.1911 0.9511 2065795 ICCB6_000236 Ic1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K17 compound treatment 0.0523 0.0507 2.33 0.0528 0.0504 1.23 2.5114 0.9551 1952828 ICCB6_000237 CCc1cc(OC)c(O)c(C#CC(O)c2ccccc2)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K18 compound treatment 0.0569 0.0553 2.54 0.0455 0.0431 1.05 2.535 0.9235 2065796 ICCB6_000238 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3cccnc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K19 compound treatment 0.0063 0.00468 0.21 -0.0122 -0.0146 -0.36 -0.0994 -0.2394 1952608 ICCB6_000239 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K20 compound treatment 0.0363 0.0347 1.59 0.0468 0.0444 1.08 1.8894 0.982 2065797 ICCB6_000240 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3ccco3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K21 compound treatment 0.0083 0.00668 0.31 0.0068 0.00443 0.11 0.2928 0.9016 3005761 ICCB6_000241 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K22 compound treatment -0.0077 -0.00929 -0.43 -0.0092 -0.0116 -0.28 -0.5008 -0.9801 2065798 ICCB6_000242 Ic1ccc2NC(=O)/C(=C/C#N)/c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K23 mock treatment -0.0067 -0.0083 -0.38 -0.0082 -0.0106 -0.26 -0.4508 -0.9818 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 K24 mock treatment -0.0057 -0.0073 -0.33 -0.0052 -0.00757 -0.18 -0.3668 -0.9604 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L01 compound treatment 0.0273 0.0257 1.18 0.0368 0.0344 0.84 1.4257 0.9858 2065799 ICCB6_000243 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccccc52 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L02 compound treatment 0.0103 0.00873 0.4 0.0078 0.00539 0.13 0.3758 0.892 2065800 ICCB6_000244 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#Cc6ccccc6F)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L03 compound treatment 0.0063 0.00473 0.22 0.0088 0.00639 0.16 0.2633 0.9866 2065801 ICCB6_000245 COC(=O)C(C(c1ccco1)[Si](C)(C)c2ccccc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L04 compound treatment 0.0479 0.0463 2.12 0.0505 0.0481 1.17 2.3292 0.9604 2065802 ICCB6_000246 CCCCC[C@H](O)C#Cc1ccc2NC(=O)[C@@]3([C@H](C4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N(C)OC)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L05 compound treatment 0.0133 0.0117 0.54 0.0198 0.0174 0.42 0.6794 0.9929 2065803 ICCB6_000247 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L06 compound treatment 0.004 0.00243 0.11 0.0145 0.0121 0.29 0.2867 0.912 2065804 ICCB6_000248 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)[C@H](C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L07 compound treatment 0.0333 0.0317 1.46 0.0268 0.0244 0.59 1.4483 0.9217 2065805 ICCB6_000249 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L08 compound treatment 0.0443 0.0427 1.96 0.0338 0.0314 0.76 1.9253 0.9155 2065806 ICCB6_000250 OCCOc1ccc(cc1)C2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L09 compound treatment 0.0403 0.0387 1.78 0.0328 0.0304 0.74 1.7784 0.9245 2065807 ICCB6_000251 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L10 compound treatment 0.0283 0.0267 1.23 0.0368 0.0344 0.84 1.4581 0.9826 2065808 ICCB6_000252 CON(C)C(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(I)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L11 compound treatment 0.0063 0.00473 0.22 0.0138 0.0114 0.28 0.3493 0.9927 2065809 ICCB6_000253 COC(=O)Cc1cn[nH]c1C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L12 compound treatment 0.0579 0.0563 2.58 0.0555 0.0531 1.29 2.7394 0.9486 2065810 ICCB6_000254 CCOC(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(Br)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L13 compound treatment 0.0623 0.0607 2.78 0.0708 0.0684 1.66 3.1451 0.9696 1952411 ICCB6_000255 CC(C)[Si](OCc1ccc(o1)[C@@H](O)[C@H](C)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3)(C(C)C)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L14 compound treatment 0.0353 0.0337 1.55 0.0548 0.0524 1.27 1.9945 0.9953 2065811 ICCB6_000256 OCCOc1ccc(cc1)C2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L15 compound treatment 0.0629 0.0613 2.81 0.0855 0.0831 2.02 3.4173 0.9868 1952793 ICCB6_000257 FC(F)(F)c1ccc(cc1)C(=O)Oc2ccccc2C#Cc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L16 compound treatment 0.0413 0.0397 1.82 0.0665 0.0641 1.56 2.3903 0.997 2065812 ICCB6_000258 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L17 compound treatment 0.0013 -2.67E-4 -0.01 8.0E-4 -0.00161 -0.04 -0.0364 -0.8862 1952829 ICCB6_000259 O=C(/C(=C\c1ccccc1)/c2cccc(c2)S(=O)=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L18 compound treatment 0.0749 0.0733 3.36 0.0535 0.0511 1.24 3.2562 0.9083 2065813 ICCB6_000260 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L19 compound treatment 0.0073 0.00573 0.26 0.0038 0.00139 0.03 0.2098 0.7915 1952582 ICCB6_000261 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCOC)O3)O2)OC(=O)NCc4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L20 compound treatment 0.0739 0.0723 3.32 0.063 0.0606 1.47 3.3871 0.9333 2065814 ICCB6_000262 CON(C)C(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(Br)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L21 compound treatment -0.0017 -0.00327 -0.15 0.0088 0.00639 0.16 0.0039 0.0181 1952748 ICCB6_000263 O=Cc1cccc(c1)c2cc(=O)oc3ccccc23 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L22 compound treatment 0.0449 0.0433 1.99 0.0575 0.0551 1.34 2.3522 0.9816 2065815 ICCB6_000264 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L23 mock treatment 0.0013 -2.67E-4 -0.01 0.0028 3.9E-4 0.01 -0.002 -0.1269 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 L24 mock treatment 0.0083 0.0067 0.31 0.0098 0.00739 0.18 0.3444 0.9673 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M01 compound treatment 0.0223 0.0207 0.95 0.0578 0.0554 1.35 1.6246 0.9855 2065816 ICCB6_000265 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccc(Cl)cc52 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M02 compound treatment 0.0403 0.0387 1.78 0.0328 0.0304 0.74 1.7784 0.9245 2065817 ICCB6_000266 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M03 compound treatment 0.1319 0.13 5.98 0.1335 0.131 3.19 6.4799 0.9567 2065818 ICCB6_000267 COc1ccc(cc1)C(CC(=O)c2ccccc2)[Si](C)(C)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M04 compound treatment 0.0293 0.0277 1.27 0.0348 0.0324 0.79 1.4561 0.9735 2065819 ICCB6_000268 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M05 compound treatment 3.0E-4 -0.00127 -0.06 0.0098 0.00739 0.18 0.086 0.4552 2065820 ICCB6_000269 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M06 compound treatment 0.0233 0.0217 1.0 0.0378 0.0354 0.86 1.3132 0.9973 2065821 ICCB6_000270 COC(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M07 compound treatment 0.0153 0.0137 0.63 0.0188 0.0164 0.4 0.7271 0.9756 2065822 ICCB6_000271 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M08 compound treatment 0.0569 0.0553 2.54 0.0488 0.0464 1.13 2.5918 0.9334 2065823 ICCB6_000272 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCC4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M09 compound treatment 0.0123 0.0107 0.49 0.0138 0.0114 0.28 0.5438 0.963 2065824 ICCB6_000273 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M10 compound treatment 0.0849 0.0833 3.82 0.0595 0.0571 1.39 3.6836 0.906 2065825 ICCB6_000274 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCc4ccccc4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M11 compound treatment -0.0037 -0.00532 -0.24 -0.0092 -0.0116 -0.28 -0.3713 -0.9975 2065826 ICCB6_000275 CC(C(=O)O)c1ccccc1C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M12 compound treatment 0.0363 0.0347 1.59 0.0358 0.0334 0.81 1.7003 0.9511 2065827 ICCB6_000276 OCCNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(I)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M13 compound treatment 0.0123 0.0107 0.49 0.0318 0.0294 0.71 0.8533 0.9834 1952416 ICCB6_000277 Clc1c(Cl)c(Cl)c(OCc2ccccc2)c(Cl)c1Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M14 compound treatment 0.0393 0.0377 1.73 0.0528 0.0504 1.23 2.0899 0.9857 2065828 ICCB6_000278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M15 compound treatment 0.0143 0.0127 0.58 0.0158 0.0134 0.33 0.6431 0.962 1952795 ICCB6_000279 COC(=O)/C=C/c1cc(OC)cc(C#Cc2ccc(Oc3ccccc3)c(OC)c2)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M16 compound treatment 0.0173 0.0157 0.72 0.0228 0.0204 0.5 0.8607 0.9832 2065829 ICCB6_000280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)C(C(OC3=O)c5ccccc5)c6ccccc6)C(=O)N(C)OC)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M17 compound treatment 0.0579 0.0563 2.58 0.0745 0.0721 1.75 3.0661 0.9822 1952832 ICCB6_000281 CCc1cc(OC)c(O)c(C#CC(C)(O)C=C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M18 compound treatment 0.0313 0.0297 1.36 0.0518 0.0494 1.2 1.8133 0.998 3176523 ICCB6_000282 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCC(C)C)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M19 compound treatment 0.0393 0.0377 1.73 0.0278 0.0254 0.62 1.66 0.9036 1952627 ICCB6_000283 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M20 compound treatment 0.0363 0.0347 1.59 0.0288 0.0264 0.64 1.5799 0.9201 3056713 ICCB6_000284 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@@H](C(C)C)C(=O)OC)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M21 compound treatment -0.0027 -0.00432 -0.2 -0.0012 -0.00357 -0.09 -0.2014 -0.9315 1107217 ICCB6_000285 Cc1cccnc1I 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M22 compound treatment 0.0303 0.0287 1.32 0.0515 0.0491 1.19 1.7757 0.9988 3176524 ICCB6_000286 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@H](C)c5ccccc5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M23 mock treatment -0.0018 -0.00333 -0.15 -0.0022 -0.00457 -0.11 -0.1865 -0.9879 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 M24 mock treatment 0.0022 6.83E-4 0.03 -0.0052 -0.00757 -0.18 -0.108 -0.5786 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N01 compound treatment 0.0263 0.0247 1.13 0.0498 0.0474 1.15 1.6167 1.0 2065830 ICCB6_000287 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccc(Cl)cc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N02 compound treatment 0.0223 0.0207 0.95 0.0168 0.0144 0.35 0.9197 0.9078 2065831 ICCB6_000288 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N03 compound treatment 0.0133 0.0117 0.54 0.0108 0.00839 0.2 0.5247 0.9119 2065832 ICCB6_000289 C[Si](C)(F)C(CC(=O)c1ccccc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N04 compound treatment 0.029 0.0274 1.26 0.0465 0.0441 1.07 1.6476 0.9968 2065833 ICCB6_000290 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N(C)OC)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N05 compound treatment -7.0E-4 -0.00227 -0.1 0.0098 0.00739 0.18 0.0535 0.2579 2065834 ICCB6_000291 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N06 compound treatment 0.0043 0.00273 0.13 0.0148 0.0124 0.3 0.3016 0.9244 2065835 ICCB6_000292 CC1(C)N[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC1CCC4=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N07 compound treatment 0.0073 0.0057 0.26 0.0188 0.0164 0.4 0.4667 0.9791 2065836 ICCB6_000293 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N08 compound treatment -0.0027 -0.00427 -0.2 0.0158 0.0134 0.33 0.0918 0.2418 2065837 ICCB6_000294 CN1[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N09 compound treatment 0.0123 0.0107 0.49 0.0218 0.0194 0.47 0.6814 0.9998 2065838 ICCB6_000295 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N10 compound treatment 3.0E-4 -0.00127 -0.06 0.0068 0.00439 0.11 0.0344 0.2829 2065839 ICCB6_000296 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CC3CCC2(C)C3(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N11 compound treatment -0.0048 -0.00633 -0.29 -0.0052 -0.00757 -0.18 -0.3353 -0.9759 2065840 ICCB6_000297 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N12 compound treatment 0.0663 0.0647 2.97 0.0735 0.0711 1.73 3.3212 0.9669 2065841 ICCB6_000298 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N13 compound treatment 0.0799 0.0783 3.59 0.0758 0.0734 1.78 3.8018 0.9479 1952445 ICCB6_000299 Clc1ccc2oc(nc2c1)c3ccc(NC(=O)c4ccc(CNC(=O)OCc5ccccc5)cc4)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N14 compound treatment 0.0943 0.0927 4.25 0.0878 0.0854 2.08 4.475 0.9457 2065842 ICCB6_000300 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N15 compound treatment -0.0127 -0.0143 -0.65 0.0018 -6.1E-4 -0.01 -0.4731 -0.723 1952801 ICCB6_000301 Oc1ccccc1C#Cc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N16 compound treatment 0.0929 0.0913 4.19 0.1275 0.125 3.04 5.1122 0.9877 2065843 ICCB6_000302 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N17 compound treatment 0.1889 0.187 8.59 0.1935 0.191 4.65 9.3598 0.9584 1952836 ICCB6_000303 CC(=O)c1ccc2oc(cc2c1)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N18 compound treatment 0.1049 0.103 4.74 0.1105 0.108 2.63 5.209 0.9613 2065844 ICCB6_000304 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N19 compound treatment 0.0123 0.0107 0.49 0.0098 0.00739 0.18 0.4751 0.9067 1952631 ICCB6_000305 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N20 compound treatment 0.0403 0.0387 1.78 0.0588 0.0564 1.37 2.2254 0.9918 2065845 ICCB6_000306 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N21 compound treatment 0.0483 0.0467 2.14 0.0498 0.0474 1.15 2.3301 0.9577 3005761 ICCB6_000307 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N22 compound treatment 0.0283 0.0267 1.23 0.0378 0.0354 0.86 1.4753 0.985 2065846 ICCB6_000308 CN(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)Cc8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N23 mock treatment 0.0032 0.00168 0.08 -0.0052 -0.00757 -0.18 -0.0756 -0.3788 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 N24 mock treatment -8.0E-4 -0.00233 -0.11 -0.0112 -0.0136 -0.33 -0.3094 -0.8899 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O01 compound treatment 0.0663 0.0647 2.97 0.0618 0.0594 1.44 3.1201 0.9452 2065847 ICCB6_000309 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3cccc(F)c3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O02 compound treatment 0.0393 0.0377 1.73 0.0418 0.0394 0.96 1.9007 0.9611 3176588 ICCB6_000310 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)NCc5ccc(Cl)c(Cl)c5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O03 compound treatment 0.0273 0.0257 1.18 0.0268 0.0244 0.59 1.2537 0.9493 2065848 ICCB6_000311 Cc1ccc(cc1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O04 compound treatment 0.0423 0.0407 1.87 0.0418 0.0394 0.96 1.998 0.9518 3176589 ICCB6_000312 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCc5ccc(cc5)[N+](=O)[O-])c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O05 compound treatment 0.0123 0.0107 0.49 0.0158 0.0134 0.33 0.5782 0.9799 2065849 ICCB6_000313 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O06 compound treatment 0.0599 0.0583 2.67 0.0715 0.0691 1.68 3.0793 0.9749 2065850 ICCB6_000314 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(Br)cc4)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O07 compound treatment 0.0213 0.0197 0.9 0.0298 0.0274 0.67 1.1108 0.9886 2065851 ICCB6_000315 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O08 compound treatment 0.1279 0.126 5.79 0.1025 0.1 2.43 5.8172 0.9258 2065852 ICCB6_000316 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(cc4)[N+](=O)[O-])cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O09 compound treatment 0.0283 0.0267 1.23 0.0298 0.0274 0.67 1.3377 0.9589 2065853 ICCB6_000317 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O10 compound treatment 0.1229 0.121 5.56 0.1205 0.118 2.87 5.9646 0.9526 2065854 ICCB6_000318 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O11 compound treatment 0.0083 0.00673 0.31 0.0028 3.9E-4 0.01 0.225 0.7285 2065855 ICCB6_000319 CCOC(=O)CC(C(=O)OCC)c1cccnc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O12 compound treatment 0.0889 0.0873 4.0 0.0785 0.0761 1.85 4.14 0.9385 2065856 ICCB6_000320 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O13 compound treatment -0.0097 -0.0113 -0.52 0.0188 0.0164 0.4 -0.0836 -0.128 1952450 ICCB6_000321 CCOC(=O)C(O)C(O)c1ccc(CO[Si](C(C)C)(C(C)C)c2ccccc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O14 compound treatment 0.0743 0.0727 3.34 0.0768 0.0744 1.81 3.6374 0.9587 2065857 ICCB6_000322 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O15 compound treatment 0.0053 0.00373 0.17 -2.0E-4 -0.00261 -0.06 0.0762 0.4172 1952761 ICCB6_000323 COc1ccc(cc1)C(=C2C(=O)Oc3ccccc23)c4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O16 compound treatment 0.0849 0.0833 3.82 0.1035 0.101 2.46 4.4401 0.9772 2065858 ICCB6_000324 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O17 compound treatment 0.0303 0.0287 1.32 0.0278 0.0254 0.62 1.3682 0.9403 1952837 ICCB6_000325 COCCNC(=O)c1ccc(c(C#CC(C)(O)CC(C)C)c1O)c2cc(F)cc(F)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O18 compound treatment 0.0453 0.0437 2.01 0.0448 0.0424 1.03 2.1469 0.9521 2065859 ICCB6_000326 CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H](OC(=O)/C=C/C=C/C)[C@H]1OC(=O)/C=C/C=C/C)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O19 compound treatment 0.0033 0.0017 0.08 0.0048 0.00239 0.06 0.0963 0.9894 1952633 ICCB6_000327 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O20 compound treatment 3.0E-4 -0.00127 -0.06 0.0098 0.00739 0.18 0.086 0.4552 2065860 ICCB6_000328 CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(c2ccccc2)(c3ccccc3)c4ccccc4)O[C@H](CC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=[N+]=[N-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O21 compound treatment 0.186 0.184 8.46 0.203 0.201 4.88 9.4291 0.9658 1952755 ICCB6_000329 C=C(c1ccccc1)c2cc(=O)oc3ccccc23 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O22 compound treatment 0.0143 0.0127 0.58 0.0108 0.00839 0.2 0.5571 0.9008 2065861 ICCB6_000330 C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](CC=C)C(C)(C)C)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O23 mock treatment 0.0063 0.00473 0.22 -0.0022 -0.00461 -0.11 0.0742 0.3037 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 O24 mock treatment 0.0193 0.0177 0.81 -0.0022 -0.00457 -0.11 0.4964 0.6049 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P01 compound treatment 0.1719 0.17 7.81 0.1815 0.179 4.35 8.6013 0.962 2065862 ICCB6_000331 CC1(C)OCC2=C(CC(CCc3ccccc3)OC2CCc4ccccc4)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P02 compound treatment 0.1189 0.117 5.38 0.1265 0.124 3.02 5.9371 0.9626 2065863 ICCB6_000332 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P03 compound treatment 0.0323 0.0307 1.41 0.0538 0.0514 1.25 1.8801 0.9982 2065864 ICCB6_000333 C1CCC(CC1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P04 compound treatment 0.0843 0.0827 3.79 0.0978 0.0954 2.32 4.3227 0.9721 2065865 ICCB6_000334 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P05 compound treatment 0.0183 0.0167 0.77 0.0228 0.0204 0.5 0.8931 0.9777 2065866 ICCB6_000335 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P06 compound treatment 0.0719 0.0703 3.23 0.0755 0.0731 1.78 3.5372 0.9606 2065867 ICCB6_000336 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P07 compound treatment 0.0223 0.0207 0.95 0.0328 0.0304 0.74 1.1948 0.9922 2065868 ICCB6_000337 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P08 compound treatment 0.0469 0.0453 2.08 0.0585 0.0561 1.36 2.4343 0.9791 2065869 ICCB6_000338 C[C@H](Cc1ccccc1)N(C)CC#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P09 compound treatment 0.0383 0.0367 1.68 0.0348 0.0324 0.79 1.748 0.94 2065870 ICCB6_000339 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P10 compound treatment 0.1569 0.155 7.12 0.1425 0.14 3.41 7.4443 0.943 2065871 ICCB6_000340 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P11 compound treatment 0.0303 0.0287 1.32 0.0228 0.0204 0.5 1.2822 0.9108 2065872 ICCB6_000341 CCOC(=O)/C(=C/1\NSc2ccccc12)/C#N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P12 compound treatment 0.1209 0.119 5.47 0.1485 0.146 3.55 6.3812 0.9781 2065873 ICCB6_000342 CCOC(OCC)C#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P13 compound treatment 0.0123 0.0107 0.49 0.0188 0.0164 0.4 0.6298 0.9945 2065874 ICCB6_000343 COC(=O)C(C(=O)OC)c1ccc(cc1I)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P14 compound treatment 0.0303 0.0287 1.32 0.0298 0.0274 0.67 1.4026 0.9501 2065875 ICCB6_000344 Brc1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P15 compound treatment 0.0603 0.0587 2.69 0.0628 0.0604 1.47 2.9427 0.9593 1952804 ICCB6_000345 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCCCC2)c1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P16 compound treatment 0.0333 0.0317 1.46 0.0318 0.0294 0.71 1.5342 0.9464 2065876 ICCB6_000346 CCOC(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P17 compound treatment -0.0017 -0.00329 -0.15 -0.0042 -0.00657 -0.16 -0.2196 -0.9996 1952838 ICCB6_000347 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCC3C2CC4Cc5cc(O)ccc5C43)c1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P18 compound treatment 0.0023 7.33E-4 0.03 0.0228 0.0204 0.5 0.3743 0.7533 2065877 ICCB6_000348 O=C(/C=C\1/C(=O)Nc2ccccc12)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P19 compound treatment 0.0173 0.0157 0.72 0.0108 0.00839 0.2 0.6544 0.8728 1952634 ICCB6_000349 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P20 compound treatment 0.0113 0.00973 0.45 0.0188 0.0164 0.4 0.5974 0.9984 2065878 ICCB6_000350 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P21 compound treatment 0.0553 0.0537 2.46 0.0498 0.0474 1.15 2.5571 0.9401 1952770 ICCB6_000351 O=C/1Oc2ccccc2C\C1=C(/c3ccccc3)\c4ccc5ccccc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P22 compound treatment 3.0E-4 -0.00127 -0.06 0.0288 0.0264 0.64 0.4126 0.6404 2065879 ICCB6_000352 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P23 mock treatment -0.0047 -0.00632 -0.29 0.0258 0.0234 0.57 0.1973 0.3091 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.1463 P24 mock treatment 0.0443 0.0427 1.96 0.0318 0.0294 0.71 1.8909 0.9066 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A01 mock treatment 0.03 0.0299 1.37 0.0271 0.0252 0.61 1.4014 0.9343 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A02 mock treatment 0.001 8.64E-4 0.04 0.0032 0.00126 0.03 0.0496 0.9917 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A03 compound treatment 0.014 0.0139 0.64 0.0122 0.0103 0.25 0.6264 0.9172 3000673 BCB01_000001 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A04 compound treatment 0.023 0.0229 1.05 0.0182 0.0163 0.4 1.0214 0.9116 3000674 BCB01_000002 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A05 compound treatment 0.021 0.0209 0.96 0.0192 0.0173 0.42 0.9737 0.932 3000675 BCB01_000003 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A06 compound treatment 0.004 0.00386 0.18 -0.0039 -0.00574 -0.14 0.0265 0.1176 3000676 BCB01_000004 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A07 compound treatment 0.017 0.0169 0.77 0.0182 0.0163 0.4 0.8268 0.9519 3093034 BCB01_000005 COc1cc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A08 compound treatment -0.001 -0.00114 -0.05 0.0142 0.0123 0.3 0.1747 0.5754 3000677 BCB01_000006 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A09 compound treatment 0.012 0.0119 0.54 0.0182 0.0163 0.4 0.6647 0.988 3093035 BCB01_000007 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A10 compound treatment 0.008 0.00786 0.36 0.0132 0.0113 0.27 0.4494 0.991 3000678 BCB01_000008 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A11 compound treatment 0.021 0.0209 0.96 0.0262 0.0243 0.59 1.0941 0.9732 3093104 BCB01_000009 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A12 compound treatment 0.022 0.0219 1.0 0.0392 0.0373 0.91 1.35 0.9988 3093105 BCB01_000010 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A13 compound treatment 0.014 0.0139 0.64 0.0072 0.00531 0.13 0.5404 0.8337 3000679 BCB01_000011 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A14 compound treatment 0.019 0.0189 0.86 0.0242 0.0223 0.54 0.9949 0.9748 3093106 BCB01_000012 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A15 compound treatment 0.005 0.00485 0.22 0.0201 0.0182 0.44 0.4704 0.9494 3093107 BCB01_000013 CCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A16 compound treatment 0.029 0.0289 1.32 0.0211 0.0192 0.47 1.2658 0.9021 3000680 BCB01_000014 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A17 compound treatment 0.003 0.00285 0.13 0.0112 0.00931 0.23 0.2525 0.9661 3093108 BCB01_000015 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A18 compound treatment 0.032 0.0319 1.46 0.0152 0.0133 0.32 1.2616 0.8433 3093109 BCB01_000016 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A19 compound treatment 0.001 8.64E-4 0.04 -0.0029 -0.00474 -0.12 -0.0535 -0.439 3000681 BCB01_000017 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A20 compound treatment 0.009 0.00886 0.41 -8.0E-4 -0.00274 -0.07 0.2402 0.5832 3093110 BCB01_000018 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A21 compound treatment 0.025 0.0249 1.14 0.0142 0.0123 0.3 1.0175 0.8635 3000682 BCB01_000019 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A22 compound treatment -0.004 -0.00414 -0.19 -0.0029 -0.00474 -0.12 -0.2157 -0.9716 3093111 BCB01_000020 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A23 mock treatment 0.014 0.0139 0.64 -0.0069 -0.00879 -0.21 0.298 0.4446 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 A24 mock treatment 0.004 0.00385 0.18 0.0162 0.0143 0.35 0.3709 0.9507 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B01 mock treatment 0.012 0.0119 0.54 1.0E-4 -0.00174 -0.04 0.3544 0.65 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B02 mock treatment 0.002 0.00185 0.09 0.0152 0.0133 0.32 0.2889 0.8636 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B03 compound treatment 0.026 0.0259 1.19 0.0251 0.0232 0.56 1.2373 0.9424 3093112 BCB01_000021 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B04 compound treatment 0.016 0.0159 0.73 0.0211 0.0192 0.47 0.8443 0.9771 3000683 BCB01_000022 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B05 compound treatment 0.015 0.0149 0.68 0.0242 0.0223 0.54 0.8652 0.9936 3093113 BCB01_000023 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B06 compound treatment 0.005 0.00485 0.22 0.0152 0.0133 0.32 0.3862 0.9834 3093114 BCB01_000024 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B07 compound treatment 0.035 0.0349 1.6 0.0282 0.0263 0.64 1.5824 0.9192 3000684 BCB01_000025 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B08 compound treatment 0.011 0.0109 0.5 0.0212 0.0193 0.47 0.6839 0.9996 3093115 BCB01_000026 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B09 compound treatment 0.04 0.0399 1.83 0.0481 0.0462 1.12 2.0867 0.9727 3093116 BCB01_000027 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B10 compound treatment 0.042 0.0419 1.92 0.0382 0.0363 0.88 1.9813 0.9379 3000685 BCB01_000028 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B11 compound treatment 0.025 0.0249 1.14 0.0281 0.0262 0.64 1.2565 0.9623 3093117 BCB01_000029 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(C)cc(C)cc4C)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B12 compound treatment 0.012 0.0119 0.54 0.0241 0.0222 0.54 0.7662 1.0 3093118 BCB01_000030 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B13 compound treatment 0.044 0.0439 2.01 0.0471 0.0452 1.1 2.1992 0.9596 3000686 BCB01_000031 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4C)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B14 compound treatment 0.038 0.0379 1.74 0.0152 0.0133 0.32 1.4562 0.8247 3093119 BCB01_000032 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccco4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B15 compound treatment 0.033 0.0329 1.51 0.0421 0.0402 0.98 1.7566 0.9781 3093120 BCB01_000033 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(c4ccccc4)c5ccccc5)C(=O)N(C3=O)c6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B16 compound treatment 0.012 0.0119 0.54 0.0182 0.0163 0.4 0.6647 0.988 3000687 BCB01_000034 CCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B17 compound treatment 0.036 0.0359 1.64 0.0442 0.0423 1.03 1.89 0.9745 3000688 BCB01_000035 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B18 compound treatment 0.039 0.0389 1.78 0.0332 0.0313 0.76 1.7981 0.9281 3093121 BCB01_000036 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B19 compound treatment 0.027 0.0269 1.23 0.0332 0.0313 0.76 1.409 0.9733 3093122 BCB01_000037 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B20 compound treatment 0.013 0.0129 0.59 0.0122 0.0103 0.25 0.594 0.9274 3093123 BCB01_000038 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B21 compound treatment 0.028 0.0279 1.28 0.0481 0.0462 1.12 1.6976 0.998 3000689 BCB01_000039 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B22 compound treatment 0.025 0.0249 1.14 0.0262 0.0243 0.59 1.2238 0.9532 3093124 BCB01_000040 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B23 mock treatment 0.011 0.0109 0.5 0.0192 0.0173 0.42 0.6495 0.9965 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 B24 mock treatment 0.016 0.0159 0.73 1.0E-4 -0.00174 -0.04 0.4841 0.6647 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C01 mock treatment -0.01 -0.0101 -0.47 -0.0029 -0.00479 -0.12 -0.4114 -0.8578 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C02 mock treatment -0.01 -0.0101 -0.46 -0.0108 -0.0127 -0.31 -0.5469 -0.9802 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C03 compound treatment -0.003 -0.00314 -0.14 -0.0029 -0.00474 -0.12 -0.1833 -0.994 3000690 BCB01_000041 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C04 compound treatment 0.025 0.0249 1.14 0.0141 0.0122 0.3 1.0158 0.8625 3093125 BCB01_000042 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C05 compound treatment 0.009 0.00882 0.4 0.0102 0.00831 0.2 0.4289 0.9484 3093282 BCB01_000043 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C06 compound treatment 0.007 0.00686 0.31 0.0081 0.00626 0.15 0.3301 0.9443 3000691 BCB01_000044 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C07 compound treatment 0.001 8.64E-4 0.04 0.0062 0.00426 0.1 0.1012 0.9133 3093194 BCB01_000045 COc1cc(NN2C3C(C=CC2C(O)C4CCC(CC4)C(=C)C)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C08 compound treatment 0.053 0.0529 2.42 0.0491 0.0472 1.15 2.5254 0.9417 3093195 BCB01_000046 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C09 compound treatment -0.009 -0.00911 -0.42 -0.0069 -0.00874 -0.21 -0.4456 -0.951 3000692 BCB01_000047 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C)C3=O)cc(OC)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C10 compound treatment 0.016 0.0159 0.73 0.0191 0.0172 0.42 0.8099 0.9656 3093196 BCB01_000048 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)/C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C11 compound treatment 0.005 0.00485 0.22 0.0042 0.00231 0.06 0.197 0.8584 3093197 BCB01_000049 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C12 compound treatment 0.015 0.0149 0.68 0.0241 0.0222 0.54 0.8634 0.9934 3000693 BCB01_000050 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C13 compound treatment -0.006 -0.00614 -0.28 -0.0059 -0.00774 -0.19 -0.3321 -0.9809 3093198 BCB01_000051 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C14 compound treatment -0.008 -0.00818 -0.37 -0.0039 -0.00574 -0.14 -0.3639 -0.9095 3000694 BCB01_000052 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C15 compound treatment -0.008 -0.00814 -0.37 -0.0069 -0.00874 -0.21 -0.4142 -0.9645 3093199 BCB01_000053 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C16 compound treatment -0.011 -0.0111 -0.51 -0.0029 -0.00474 -0.12 -0.443 -0.8454 3093200 BCB01_000054 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C17 compound treatment -0.009 -0.00914 -0.42 0.0092 0.00726 0.18 -0.1715 -0.3773 3000695 BCB01_000055 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C18 compound treatment -0.004 -0.00414 -0.19 -0.0089 -0.0107 -0.26 -0.3188 -0.9876 3093201 BCB01_000056 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C19 compound treatment -0.008 -0.00814 -0.37 -0.0129 -0.0148 -0.36 -0.5182 -0.9998 3093202 BCB01_000057 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C20 compound treatment -0.013 -0.0131 -0.6 -0.0158 -0.0177 -0.43 -0.7305 -0.9863 3000696 BCB01_000058 COc1ccc(cc1)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C21 compound treatment -0.007 -0.00714 -0.33 2.0E-4 -0.00174 -0.04 -0.2613 -0.7921 3093203 BCB01_000059 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C22 compound treatment -0.012 -0.0121 -0.56 -0.0089 -0.0108 -0.26 -0.5794 -0.9411 3093204 BCB01_000060 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C23 mock treatment -0.01 -0.0101 -0.47 -0.0089 -0.0108 -0.26 -0.5146 -0.9633 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 C24 mock treatment -0.002 -0.00214 -0.1 -0.0068 -0.00869 -0.21 -0.2187 -0.9388 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D01 mock treatment -0.004 -0.00414 -0.19 0.0062 0.00426 0.1 -0.0609 -0.2821 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D02 mock treatment -0.005 -0.00511 -0.23 0.0081 0.00621 0.15 -0.0589 -0.2113 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D03 compound treatment 0.005 0.00485 0.22 0.0151 0.0132 0.32 0.3844 0.984 3000697 BCB01_000061 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccc(O)c4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D04 compound treatment 0.005 0.00485 0.22 0.0122 0.0103 0.25 0.3346 0.9983 3093205 BCB01_000062 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D05 compound treatment 0.014 0.0139 0.64 0.0142 0.0123 0.3 0.6608 0.941 3093206 BCB01_000063 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)B(O)O)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D06 compound treatment 0.0 -1.36E-4 -0.01 0.0072 0.00531 0.13 0.0868 0.6722 3000698 BCB01_000064 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccn4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D07 compound treatment 0.046 0.0459 2.1 0.0542 0.0523 1.27 2.3861 0.971 3093207 BCB01_000065 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cn(C(=O)C)c5ccccc45)C(=O)N(C3=O)c6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D08 compound treatment 0.004 0.00385 0.18 0.0122 0.0103 0.25 0.3022 0.9854 3000792 BCB01_000066 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D09 compound treatment 0.035 0.0349 1.6 0.0291 0.0272 0.66 1.5979 0.9238 3000794 BCB01_000067 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(C)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D10 compound treatment -0.022 -0.0221 -1.02 -0.0179 -0.0198 -0.48 -1.0584 -0.9418 3000796 BCB01_000068 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D11 compound treatment 0.029 0.0289 1.32 0.0391 0.0372 0.9 1.5753 0.9828 3000797 BCB01_000069 CC(C)c1ccc(NN2C3C(C=CC2C(O)CC(C)c4ccc(C)o4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D12 compound treatment 0.007 0.00682 0.31 0.0182 0.0163 0.4 0.5016 0.9931 3093208 BCB01_000070 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4c(F)cccc4Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D13 compound treatment 0.033 0.0329 1.51 0.0302 0.0283 0.69 1.552 0.937 3093209 BCB01_000071 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccs4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D14 compound treatment 0.027 0.0269 1.23 0.0372 0.0353 0.86 1.4778 0.9844 3000798 BCB01_000072 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D15 compound treatment 0.024 0.0239 1.09 0.0302 0.0283 0.69 1.2601 0.9751 3093210 BCB01_000073 CC(C)c1ccc(NN2C3C(C=CC2C(O)Cc4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D16 compound treatment 0.022 0.0219 1.0 0.0222 0.0203 0.49 1.0577 0.9468 3000800 BCB01_000074 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D17 compound treatment 0.027 0.0269 1.23 0.0362 0.0343 0.83 1.4606 0.982 3093211 BCB01_000075 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D18 compound treatment 0.019 0.0189 0.86 0.0292 0.0273 0.66 1.0808 0.9915 3000876 BCB01_000076 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D19 compound treatment 0.032 0.0319 1.46 0.0382 0.0363 0.88 1.6571 0.9709 3000877 BCB01_000077 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc5OCOc5c4)C(=O)N(C3=O)c6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D20 compound treatment 0.01 0.00982 0.45 0.0102 0.00831 0.2 0.4614 0.9345 3000878 BCB01_000078 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D21 compound treatment 0.015 0.0149 0.68 0.0242 0.0223 0.54 0.8652 0.9936 3000880 BCB01_000079 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4=C[C@H]5C[C@@H](C4)C5(C)C)C(=O)N(C3=O)c6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D22 compound treatment 0.006 0.00585 0.27 0.0112 0.00931 0.23 0.3498 0.9964 3093212 BCB01_000080 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D23 mock treatment 0.002 0.00185 0.09 0.0062 0.00431 0.1 0.1342 0.9947 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 D24 mock treatment 0.0 -1.36E-4 -0.01 -0.0019 -0.00374 -0.09 -0.0688 -0.7537 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E01 mock treatment -0.005 -0.00514 -0.24 0.0142 0.0123 0.3 0.045 0.1183 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E02 mock treatment 0.0 -1.46E-4 -0.01 0.0092 0.00731 0.18 0.1209 0.68 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E03 compound treatment 0.019 0.0189 0.86 0.0172 0.0153 0.37 0.8745 0.9291 3000882 BCB01_000081 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E04 compound treatment 0.011 0.0109 0.5 0.0072 0.00531 0.13 0.4432 0.8619 3093213 BCB01_000082 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E05 compound treatment 0.009 0.00882 0.4 0.0092 0.00731 0.18 0.4117 0.9317 3093214 BCB01_000083 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E06 compound treatment 0.011 0.0109 0.5 0.0151 0.0132 0.32 0.579 0.9775 3000884 BCB01_000084 CN1C(=O)C2C=CC(C(O)C3CCC(CC3)C(=C)C)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E07 compound treatment 0.001 8.54E-4 0.04 0.0012 -6.95E-4 -0.02 0.0158 0.3694 3093215 BCB01_000085 CN1C(=O)C2C=CC(C(O)c3ccco3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E08 compound treatment 0.005 0.00485 0.22 0.0082 0.00631 0.15 0.2658 0.9834 3093216 BCB01_000086 CCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E09 compound treatment -0.001 -0.00115 -0.05 -0.0069 -0.00874 -0.21 -0.1875 -0.8561 3000885 BCB01_000087 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E10 compound treatment 0.005 0.00485 0.22 0.0081 0.00621 0.15 0.2641 0.9821 3093283 BCB01_000088 CCCCCCCCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E11 compound treatment 0.028 0.0279 1.28 0.0272 0.0253 0.62 1.3383 0.9439 3093284 BCB01_000089 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E12 compound treatment 0.006 0.00585 0.27 0.0122 0.0103 0.25 0.367 0.9994 3000886 BCB01_000090 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E13 compound treatment 0.002 0.00185 0.09 1.0E-4 -0.00174 -0.04 0.0301 0.3171 3093285 BCB01_000091 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E14 compound treatment 0.005 0.00485 0.22 0.0182 0.0163 0.4 0.4377 0.9628 3093286 BCB01_000092 COc1ccc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c5ccccc15 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E15 compound treatment 0.035 0.0349 1.6 0.0331 0.0312 0.76 1.6667 0.942 3000889 BCB01_000093 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E16 compound treatment -0.005 -0.00511 -0.23 0.0012 -6.95E-4 -0.02 -0.1775 -0.7561 3093287 BCB01_000094 COc1cc(Br)cc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c1OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E17 compound treatment 0.0 -1.46E-4 -0.01 0.0072 0.00531 0.13 0.0865 0.6696 3093288 BCB01_000095 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E18 compound treatment 0.006 0.00585 0.27 0.0102 0.00831 0.2 0.3326 0.9902 3000890 BCB01_000096 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3N5CCCCC5)C(=O)N(C)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E19 compound treatment -0.001 -0.00114 -0.05 2.0E-4 -0.00169 -0.04 -0.066 -0.9933 3093289 BCB01_000097 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E20 compound treatment 0.006 0.00585 0.27 0.0031 0.00121 0.03 0.2106 0.7797 3093290 BCB01_000098 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E21 compound treatment -0.003 -0.00315 -0.14 -0.0018 -0.00369 -0.09 -0.1655 -0.974 3000891 BCB01_000099 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E22 compound treatment 0.004 0.00385 0.18 -0.0039 -0.00574 -0.14 0.0262 0.1163 3093291 BCB01_000100 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E23 mock treatment -0.001 -0.00111 -0.05 -0.0078 -0.00974 -0.24 -0.2034 -0.8394 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 E24 mock treatment 0.01 0.00985 0.45 1.0E-4 -0.00174 -0.04 0.2895 0.6379 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F01 mock treatment -0.015 -0.0151 -0.69 -0.0139 -0.0158 -0.38 -0.7627 -0.961 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F02 mock treatment -0.013 -0.0131 -0.6 -0.0068 -0.00869 -0.21 -0.5757 -0.9013 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F03 compound treatment 0.004 0.00386 0.18 0.0022 2.55E-4 0.01 0.1297 0.7314 3093292 BCB01_000101 CC(C)c1ccc(NN2C3C(C=CC2C(O)/C=C(\C)/CCC=C(C)C)C(=O)N(C3=O)c4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F04 compound treatment 0.015 0.0149 0.68 0.0192 0.0173 0.42 0.7792 0.9732 3000892 BCB01_000102 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F05 compound treatment -0.007 -0.00714 -0.33 0.0042 0.00226 0.05 -0.1926 -0.5805 3093293 BCB01_000103 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F06 compound treatment 0.013 0.0129 0.59 0.0141 0.0122 0.3 0.6267 0.9496 3000894 BCB01_000104 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F07 compound treatment -0.01 -0.0101 -0.46 -0.0089 -0.0107 -0.26 -0.5134 -0.9629 3093294 BCB01_000105 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F08 compound treatment -0.004 -0.00414 -0.19 -0.0069 -0.00874 -0.21 -0.2844 -0.9984 3093295 BCB01_000106 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F09 compound treatment -0.014 -0.0141 -0.65 -0.0078 -0.00974 -0.24 -0.6262 -0.9068 3000896 BCB01_000107 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F10 compound treatment 0.007 0.00686 0.31 1.0E-4 -0.00174 -0.04 0.1926 0.6063 3093296 BCB01_000108 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F11 compound treatment -0.012 -0.0121 -0.56 -0.0059 -0.00774 -0.19 -0.527 -0.8963 3093297 BCB01_000109 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)C(=O)C)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F12 compound treatment -0.009 -0.00914 -0.42 -8.0E-4 -0.00274 -0.07 -0.3434 -0.8095 3000898 BCB01_000110 CC(C)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F13 compound treatment -0.009 -0.00914 -0.42 -0.0099 -0.0118 -0.29 -0.499 -0.9829 3000979 BCB01_000111 CCCCCCCCCCC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F14 compound treatment -0.026 -0.0261 -1.2 -0.0218 -0.0237 -0.58 -1.2552 -0.9436 3000980 BCB01_000112 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc(O)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F15 compound treatment -0.009 -0.00918 -0.42 -0.0059 -0.00774 -0.19 -0.4307 -0.9343 3000981 BCB01_000113 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F16 compound treatment -0.015 -0.0151 -0.69 -0.0109 -0.0128 -0.31 -0.7111 -0.9344 3000982 BCB01_000114 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F17 compound treatment -0.018 -0.0181 -0.83 -0.0129 -0.0148 -0.36 -0.8427 -0.9296 3000984 BCB01_000115 COc1ccc(C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O)c4ccccc14 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F18 compound treatment -0.007 -0.00714 -0.33 -0.0078 -0.00974 -0.24 -0.3989 -0.9874 3093298 BCB01_000116 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F19 compound treatment -0.016 -0.0161 -0.74 -0.0049 -0.00674 -0.16 -0.6395 -0.8433 3093299 BCB01_000117 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F20 compound treatment -0.002 -0.00214 -0.1 0.0032 0.00126 0.03 -0.0477 -0.4647 3000987 BCB01_000118 CC(=O)N1CC(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F21 compound treatment -0.021 -0.0211 -0.97 -8.0E-4 -0.00274 -0.07 -0.7328 -0.754 3093300 BCB01_000119 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F22 compound treatment -0.005 -0.00518 -0.24 0.0062 0.00426 0.1 -0.0947 -0.3656 3093301 BCB01_000120 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccs4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F23 mock treatment -0.023 -0.0231 -1.06 -0.0079 -0.00979 -0.24 -0.9189 -0.8448 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 F24 mock treatment 0.008 0.00785 0.36 0.0152 0.0133 0.32 0.4834 0.9986 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G01 mock treatment -0.007 -0.00714 -0.33 0.0272 0.0253 0.62 0.2037 0.2923 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G02 mock treatment -0.002 -0.00214 -0.1 0.0032 0.00131 0.03 -0.0468 -0.4546 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G03 compound treatment -0.008 -0.00814 -0.37 1.0E-4 -0.00174 -0.04 -0.2938 -0.7825 3000990 BCB01_000121 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G04 compound treatment 0.013 0.0129 0.59 0.0102 0.00831 0.2 0.5596 0.8981 3093302 BCB01_000122 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G05 compound treatment 0.0 -1.46E-4 -0.01 0.0012 -6.95E-4 -0.02 -0.0167 -0.9177 3093303 BCB01_000123 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G06 compound treatment 0.003 0.00282 0.13 0.0091 0.00721 0.18 0.2155 0.9889 3000991 BCB01_000124 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G07 compound treatment 0.024 0.0239 1.09 0.0251 0.0232 0.56 1.1725 0.9526 3093304 BCB01_000125 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G08 compound treatment -0.004 -0.00415 -0.19 0.0032 0.00131 0.03 -0.112 -0.581 3000992 BCB01_000126 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G09 compound treatment -0.005 -0.00514 -0.24 2.0E-4 -0.00169 -0.04 -0.1957 -0.8184 3093373 BCB01_000127 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G10 compound treatment 0.003 0.00285 0.13 0.0112 0.00931 0.23 0.2525 0.9661 3093374 BCB01_000128 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G11 compound treatment -0.003 -0.00311 -0.14 0.0012 -7.45E-4 -0.02 -0.1135 -0.7906 3000993 BCB01_000129 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G12 compound treatment -0.001 -0.00115 -0.05 0.0072 0.00531 0.13 0.0541 0.3882 3093375 BCB01_000130 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(C2C1=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G13 compound treatment 0.003 0.00285 0.13 0.0081 0.00621 0.15 0.1992 0.9975 3093376 BCB01_000131 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G14 compound treatment 0.0 -1.46E-4 -0.01 0.0022 3.05E-4 0.01 5.0E-4 0.0528 3000994 BCB01_000132 C/C=C/C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G15 compound treatment 0.018 0.0179 0.82 0.0182 0.0163 0.4 0.8593 0.9446 3093377 BCB01_000133 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G16 compound treatment 0.001 8.54E-4 0.04 0.0042 0.00231 0.06 0.0673 0.9846 3000995 BCB01_000134 CCC(CC)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G17 compound treatment 0.007 0.00685 0.31 0.0092 0.00731 0.18 0.3479 0.9635 3093378 BCB01_000135 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccco5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G18 compound treatment -0.005 -0.00515 -0.24 -0.0028 -0.00469 -0.11 -0.2476 -0.9445 3000996 BCB01_000136 CC(C)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G19 compound treatment 0.011 0.0109 0.5 0.0022 2.55E-4 0.01 0.3563 0.7159 3093379 BCB01_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G20 compound treatment 0.011 0.0109 0.5 0.0171 0.0152 0.37 0.6134 0.9893 3093380 BCB01_000138 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G21 compound treatment 0.0 -1.46E-4 -0.01 0.0012 -6.95E-4 -0.02 -0.0167 -0.9177 3000997 BCB01_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G22 compound treatment 0.013 0.0129 0.59 0.0182 0.0163 0.4 0.6971 0.9814 3093381 BCB01_000140 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G23 mock treatment -0.002 -0.00214 -0.1 -0.0049 -0.00674 -0.16 -0.1852 -0.9696 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 G24 mock treatment -0.004 -0.00415 -0.19 -0.0049 -0.00674 -0.16 -0.2504 -0.9973 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H01 mock treatment 0.003 0.00285 0.13 -8.0E-4 -0.00269 -0.07 0.0462 0.3158 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H02 mock treatment 0.003 0.00282 0.13 0.0092 0.00731 0.18 0.2172 0.9879 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H03 compound treatment 0.006 0.00586 0.27 0.0081 0.00626 0.15 0.2977 0.9636 3000998 BCB01_000141 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H04 compound treatment 0.009 0.00882 0.4 0.0162 0.0143 0.35 0.5321 0.9972 3093382 BCB01_000142 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H05 compound treatment 0.001 8.54E-4 0.04 0.0051 0.00321 0.08 0.0828 0.9493 3093383 BCB01_000143 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H06 compound treatment 0.003 0.00286 0.13 0.0032 0.00131 0.03 0.1153 0.8534 3000999 BCB01_000144 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(C#N)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H07 compound treatment 0.008 0.00785 0.36 0.0152 0.0133 0.32 0.4834 0.9986 3093384 BCB01_000145 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H08 compound treatment 0.011 0.0109 0.5 0.0142 0.0123 0.3 0.5635 0.9703 3093385 BCB01_000146 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H09 compound treatment 0.013 0.0129 0.59 0.0132 0.0113 0.27 0.6112 0.9397 3001000 BCB01_000147 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H10 compound treatment 0.014 0.0139 0.64 0.0242 0.0223 0.54 0.8327 0.9969 3001068 BCB01_000148 CC1(C)[C@H]2CC1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H11 compound treatment 0.002 0.00185 0.09 0.0081 0.00621 0.15 0.1668 0.9632 3001069 BCB01_000149 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H12 compound treatment 0.007 0.00682 0.31 0.0122 0.0103 0.25 0.3985 0.9939 3001070 BCB01_000150 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H13 compound treatment 0.001 8.54E-4 0.04 0.0072 0.00531 0.13 0.1189 0.8821 3001072 BCB01_000151 C/C=C/C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H14 compound treatment 0.009 0.00885 0.41 0.0201 0.0182 0.44 0.6001 0.9991 3093386 BCB01_000152 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)/C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H15 compound treatment 0.006 0.00585 0.27 0.0072 0.00531 0.13 0.281 0.9436 3001073 BCB01_000153 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(NC(=O)OC(C)(C)C)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H16 compound treatment 0.01 0.00985 0.45 0.0211 0.0192 0.47 0.6497 0.9999 3093387 BCB01_000154 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H17 compound treatment 0.008 0.00785 0.36 0.0041 0.00221 0.05 0.2926 0.8035 3093388 BCB01_000155 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H18 compound treatment 0.003 0.00285 0.13 0.0031 0.00121 0.03 0.1133 0.8445 3001076 BCB01_000156 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(I)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H19 compound treatment 0.009 0.00885 0.41 0.0102 0.00831 0.2 0.4299 0.948 3093389 BCB01_000157 CC(C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H20 compound treatment -0.003 -0.00315 -0.14 0.0032 0.00131 0.03 -0.0796 -0.5386 3093390 BCB01_000158 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H21 compound treatment 0.015 0.0149 0.68 0.0092 0.00731 0.18 0.6073 0.8627 3001078 BCB01_000159 CC(CC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccc(C)o3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H22 compound treatment -0.002 -0.00215 -0.1 -0.0028 -0.00469 -0.11 -0.1503 -0.9973 3093391 BCB01_000160 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H23 mock treatment 0.001 8.54E-4 0.04 0.0052 0.00331 0.08 0.0845 0.9454 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 H24 mock treatment -0.001 -0.00115 -0.05 0.0062 0.00426 0.1 0.036 0.3104 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I01 mock treatment -0.02 -0.0201 -0.92 -0.0179 -0.0198 -0.48 -0.9936 -0.9538 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I02 mock treatment -0.02 -0.0201 -0.92 -0.0209 -0.0228 -0.55 -1.0451 -0.9701 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I03 compound treatment -0.019 -0.0191 -0.88 -0.0199 -0.0218 -0.53 -0.9955 -0.9708 3001079 BCB01_000161 CN1C(=O)C2C=CC(C(O)c3cccc(O)c3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I04 compound treatment -0.017 -0.0171 -0.79 -0.0098 -0.0117 -0.28 -0.757 -0.9054 3093392 BCB01_000162 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I05 compound treatment -0.029 -0.0291 -1.34 -0.0089 -0.0108 -0.26 -1.1307 -0.8301 3093393 BCB01_000163 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I06 compound treatment 0.005 0.00486 0.22 0.0022 2.55E-4 0.01 0.1621 0.7265 3001081 BCB01_000164 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I07 compound treatment -0.018 -0.0181 -0.83 -0.0089 -0.0108 -0.26 -0.774 -0.8871 3093394 BCB01_000165 CN1C(=O)C2C=CC(C(O)c3cn(C(=O)C)c4ccccc34)N(Nc5ccccc5)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I08 compound treatment 0.009 0.00885 0.41 0.0092 0.00731 0.18 0.4127 0.9312 3093395 BCB01_000166 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I09 compound treatment -0.013 -0.0131 -0.6 -0.0088 -0.0107 -0.26 -0.6101 -0.9294 3001082 BCB01_000167 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I10 compound treatment -0.011 -0.0111 -0.51 -0.0058 -0.00769 -0.19 -0.4937 -0.9071 3093464 BCB01_000168 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I11 compound treatment -0.014 -0.0141 -0.65 -0.0048 -0.00669 -0.16 -0.5738 -0.8579 3001083 BCB01_000169 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I12 compound treatment -0.012 -0.0121 -0.56 -0.0158 -0.0177 -0.43 -0.6981 -0.9919 3093465 BCB01_000170 CN1C(=O)C2C=CC(C(O)c3cccn3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I13 compound treatment -0.01 -0.0101 -0.47 -0.0128 -0.0147 -0.36 -0.5816 -0.9915 3093466 BCB01_000171 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccc(C)o4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I14 compound treatment -0.001 -0.00115 -0.05 0.0081 0.00621 0.15 0.0695 0.4353 3001084 BCB01_000172 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I15 compound treatment -0.017 -0.0171 -0.79 -0.0138 -0.0157 -0.38 -0.8258 -0.9449 3093467 BCB01_000173 CN1C(=O)C2C=CC(C(O)c3cccs3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I16 compound treatment 0.011 0.0109 0.5 0.0232 0.0213 0.52 0.7183 0.9998 3093468 BCB01_000174 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I17 compound treatment -0.017 -0.0171 -0.79 -0.0218 -0.0237 -0.58 -0.9633 -0.9883 3001085 BCB01_000175 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I18 compound treatment -0.01 -0.0101 -0.46 -0.0098 -0.0117 -0.29 -0.5296 -0.9729 3093469 BCB01_000176 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I19 compound treatment -0.009 -0.00915 -0.42 -0.0039 -0.00579 -0.14 -0.3962 -0.8955 3001086 BCB01_000177 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccccc5)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I20 compound treatment 0.013 0.0129 0.59 0.0122 0.0103 0.25 0.594 0.9274 3093470 BCB01_000178 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I21 compound treatment -0.015 -0.0151 -0.69 -0.0218 -0.0237 -0.58 -0.8985 -0.9957 3001087 BCB01_000179 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I22 compound treatment -0.015 -0.0151 -0.69 -0.0078 -0.00969 -0.24 -0.6578 -0.8969 3093471 BCB01_000180 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I23 mock treatment -0.019 -0.0191 -0.88 -0.0289 -0.0308 -0.75 -1.1503 -0.9969 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 I24 mock treatment -0.016 -0.0161 -0.74 -0.0339 -0.0358 -0.87 -1.139 -0.9968 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J01 mock treatment -0.001 -0.00114 -0.05 0.0241 0.0222 0.54 0.345 0.6359 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J02 mock treatment -0.003 -0.00314 -0.14 0.0032 0.00126 0.03 -0.0801 -0.5448 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J03 compound treatment 0.005 0.00486 0.22 0.0042 0.00226 0.05 0.1965 0.8555 3093472 BCB01_000181 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J04 compound treatment -0.005 -0.00515 -0.24 1.0E-4 -0.00179 -0.04 -0.1977 -0.8239 3001088 BCB01_000182 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J05 compound treatment 0.063 0.0629 2.88 0.0471 0.0452 1.1 2.8153 0.9127 3093473 BCB01_000183 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J06 compound treatment -0.009 -0.00911 -0.42 0.0072 0.00531 0.13 -0.204 -0.4669 3093474 BCB01_000184 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J07 compound treatment 0.001 8.54E-4 0.04 0.0021 2.05E-4 0.0 0.0312 0.7909 3001089 BCB01_000185 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J08 compound treatment 0.004 0.00385 0.18 0.0022 3.05E-4 0.01 0.1302 0.7362 3001153 BCB01_000186 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J09 compound treatment 0.013 0.0129 0.59 0.0212 0.0193 0.47 0.7487 0.9936 3001154 BCB01_000187 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J10 compound treatment 0.009 0.00882 0.4 0.0052 0.00331 0.08 0.343 0.8313 3001156 BCB01_000188 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J11 compound treatment 0.022 0.0219 1.0 0.0291 0.0272 0.66 1.1764 0.9797 3001157 BCB01_000189 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J12 compound treatment -0.013 -0.0131 -0.6 -0.0018 -0.00369 -0.09 -0.4898 -0.8036 3093475 BCB01_000190 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccco4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J13 compound treatment 0.0 -1.36E-4 -0.01 0.0082 0.00631 0.15 0.104 0.6778 3093476 BCB01_000191 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J14 compound treatment -0.008 -0.00814 -0.37 -0.0059 -0.00774 -0.19 -0.397 -0.9499 3001159 BCB01_000192 CCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J15 compound treatment 0.033 0.0329 1.51 0.0182 0.0163 0.4 1.3457 0.8638 3093477 BCB01_000193 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J16 compound treatment -0.025 -0.0251 -1.15 -0.0168 -0.0187 -0.45 -1.1368 -0.9172 3001160 BCB01_000194 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J17 compound treatment 0.046 0.0459 2.1 0.0402 0.0383 0.93 2.1454 0.9329 3093478 BCB01_000195 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J18 compound treatment -0.001 -0.00114 -0.05 0.0012 -6.95E-4 -0.02 -0.0488 -0.8907 3093479 BCB01_000196 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J19 compound treatment 0.005 0.00482 0.22 0.0062 0.00426 0.1 0.2296 0.9401 3001161 BCB01_000197 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J20 compound treatment -0.003 -0.00314 -0.14 0.0092 0.00731 0.18 0.0239 0.1047 3093480 BCB01_000198 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J21 compound treatment 0.011 0.0109 0.5 0.0182 0.0163 0.4 0.6323 0.9936 3093481 BCB01_000199 CCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J22 compound treatment -0.006 -0.00611 -0.28 -0.0069 -0.00874 -0.21 -0.3483 -0.9908 3001163 BCB01_000200 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J23 mock treatment -0.006 -0.00614 -0.28 -0.0039 -0.00574 -0.14 -0.2977 -0.9478 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 J24 mock treatment -0.006 -0.00611 -0.28 -0.0038 -0.00569 -0.14 -0.2959 -0.9473 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K01 mock treatment -0.005 -0.00518 -0.24 -0.0158 -0.0177 -0.43 -0.4721 -0.9607 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K02 mock treatment -0.012 -0.0121 -0.56 -0.0069 -0.00874 -0.21 -0.5442 -0.9128 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K03 compound treatment -0.005 -0.00514 -0.24 -0.0098 -0.0117 -0.28 -0.3676 -0.9956 3093482 BCB01_000201 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccccc4)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K04 compound treatment -0.011 -0.0111 -0.51 -0.0078 -0.00974 -0.24 -0.5289 -0.9389 3001164 BCB01_000202 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K05 compound treatment 0.032 0.0319 1.46 0.0371 0.0352 0.86 1.6382 0.9676 3093483 BCB01_000203 CN1C(=O)C2C=CC(C(O)/C=C(\C)/CCC=C(C)C)N(Nc3ccccc3)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K06 compound treatment 0.023 0.0229 1.05 0.0292 0.0273 0.66 1.2105 0.9757 3093484 BCB01_000204 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K07 compound treatment -0.013 -0.0131 -0.6 1.0E-4 -0.00174 -0.04 -0.4562 -0.755 3000112 BCB01_000205 CN1C(=O)C2C=CC(C(O)C(C)(C)C)N(Nc3ccccc3)C2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K08 compound treatment -0.006 -0.00614 -0.28 0.0012 -7.45E-4 -0.02 -0.2118 -0.7511 3000114 BCB01_000206 COc1ccc(cc1)C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K09 compound treatment 0.001 8.64E-4 0.04 0.0081 0.00626 0.15 0.1356 0.8626 3000115 BCB01_000207 CCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K10 compound treatment -0.005 -0.00514 -0.24 1.0E-4 -0.00174 -0.04 -0.1965 -0.8213 3000116 BCB01_000208 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K11 compound treatment 0.041 0.0409 1.87 0.0351 0.0332 0.81 1.8956 0.9292 3000118 BCB01_000209 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K12 compound treatment 0.005 0.00486 0.22 0.0072 0.00531 0.13 0.2489 0.9661 3093485 BCB01_000210 CCCCC(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K13 compound treatment 0.004 0.00386 0.18 0.0082 0.00631 0.15 0.2337 0.9974 3093645 BCB01_000211 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K14 compound treatment -0.006 -0.00614 -0.28 0.0022 2.55E-4 0.01 -0.1946 -0.6913 3000120 BCB01_000212 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K15 compound treatment -0.001 -0.00114 -0.05 0.0012 -7.45E-4 -0.02 -0.0496 -0.9001 3093555 BCB01_000213 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K16 compound treatment -0.007 -0.00714 -0.33 -0.0029 -0.00474 -0.12 -0.313 -0.902 3093556 BCB01_000214 COc1ccc(C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K17 compound treatment 0.025 0.0249 1.14 0.0342 0.0323 0.79 1.3613 0.9835 3000122 BCB01_000215 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K18 compound treatment -0.008 -0.00814 -0.37 -0.0089 -0.0107 -0.26 -0.4485 -0.9848 3093557 BCB01_000216 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K19 compound treatment 0.001 8.64E-4 0.04 1.0E-4 -0.00174 -0.04 -0.002 -0.0339 3000123 BCB01_000217 OC(C#Cc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K20 compound treatment 0.032 0.0319 1.46 0.0311 0.0292 0.71 1.535 0.9451 3093558 BCB01_000218 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(C2C1=O)N(c5ccccc5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K21 compound treatment 0.02 0.0199 0.91 0.0192 0.0173 0.42 0.9413 0.9385 3093559 BCB01_000219 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K22 compound treatment -0.008 -0.00814 -0.37 -0.0139 -0.0158 -0.38 -0.5354 -0.9999 3000124 BCB01_000220 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K23 mock treatment -0.004 -0.00414 -0.19 -0.0089 -0.0107 -0.26 -0.3188 -0.9876 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 K24 mock treatment -0.009 -0.00914 -0.42 -0.0129 -0.0148 -0.36 -0.5506 -0.9971 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L01 mock treatment 0.0 -1.36E-4 -0.01 0.0092 0.00731 0.18 0.1212 0.6819 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L02 mock treatment 0.001 8.54E-4 0.04 0.0091 0.00721 0.18 0.1516 0.8444 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L03 compound treatment 0.04 0.0399 1.83 0.0381 0.0362 0.88 1.9148 0.9439 3093560 BCB01_000221 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L04 compound treatment 0.01 0.00985 0.45 0.0112 0.00931 0.23 0.4795 0.9489 3093561 BCB01_000222 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L05 compound treatment 0.025 0.0249 1.14 0.0202 0.0183 0.45 1.1206 0.9159 3000127 BCB01_000223 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L06 compound treatment 0.001 8.54E-4 0.04 0.0061 0.00421 0.1 0.1 0.9133 3093562 BCB01_000224 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L07 compound treatment 0.037 0.0369 1.69 0.0432 0.0413 1.0 1.9052 0.9691 3093563 BCB01_000225 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L08 compound treatment 0.008 0.00782 0.36 0.0122 0.0103 0.25 0.4309 0.9846 3000128 BCB01_000226 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L09 compound treatment 0.046 0.0459 2.1 0.0422 0.0403 0.98 2.1798 0.9396 3093564 BCB01_000227 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L10 compound treatment -0.006 -0.00611 -0.28 0.0012 -6.95E-4 -0.02 -0.2099 -0.7484 3000129 BCB01_000228 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4c(F)cccc4Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L11 compound treatment 0.049 0.0489 2.24 0.0491 0.0472 1.15 2.3957 0.9517 3093565 BCB01_000229 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L12 compound treatment 0.001 8.54E-4 0.04 0.0122 0.0103 0.25 0.2049 0.8078 3093566 BCB01_000230 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L13 compound treatment 0.003 0.00285 0.13 0.0081 0.00621 0.15 0.1992 0.9975 3000131 BCB01_000231 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L14 compound treatment 0.0 -1.46E-4 -0.01 0.0101 0.00821 0.2 0.1364 0.683 3093567 BCB01_000232 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L15 compound treatment 0.008 0.00785 0.36 0.0142 0.0123 0.3 0.4662 0.9958 3093568 BCB01_000233 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L16 compound treatment 0.004 0.00385 0.18 0.0072 0.00531 0.13 0.2162 0.988 3000133 BCB01_000234 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L17 compound treatment 0.025 0.0249 1.14 0.0302 0.0283 0.69 1.2926 0.9708 3093569 BCB01_000235 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L18 compound treatment 0.009 0.00885 0.41 0.0012 -6.95E-4 -0.02 0.2752 0.6771 3000205 BCB01_000236 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L19 compound treatment 0.035 0.0349 1.6 0.0411 0.0392 0.95 1.8042 0.9695 3000206 BCB01_000237 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L20 compound treatment 0.008 0.00785 0.36 0.0122 0.0103 0.25 0.4319 0.9843 3000207 BCB01_000238 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L21 compound treatment 0.0559 0.0558 2.56 0.0649 0.063 1.53 2.8911 0.97 3000208 BCB01_000239 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L22 compound treatment 0.012 0.0119 0.54 0.0171 0.0152 0.37 0.6458 0.9824 3093570 BCB01_000240 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L23 mock treatment 0.004 0.00385 0.18 0.0042 0.00231 0.06 0.1646 0.8878 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 L24 mock treatment 0.005 0.00485 0.22 0.0022 3.05E-4 0.01 0.1627 0.7303 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M01 mock treatment 0.023 0.0229 1.05 -0.0049 -0.00674 -0.16 0.6251 0.5893 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M02 mock treatment -0.003 -0.00314 -0.14 -0.0059 -0.00774 -0.19 -0.2348 -0.9911 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M03 compound treatment -0.005 -0.00514 -0.24 1.0E-4 -0.00174 -0.04 -0.1965 -0.8213 3000209 BCB01_000241 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M04 compound treatment -0.005 -0.00514 -0.24 0.0012 -7.45E-4 -0.02 -0.1793 -0.7592 3093571 BCB01_000242 C/C=C/C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M05 compound treatment 0.005 0.00482 0.22 0.0091 0.00721 0.18 0.2803 0.9933 3093572 BCB01_000243 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M06 compound treatment 0.001 8.64E-4 0.04 0.0012 -6.95E-4 -0.02 0.0161 0.3733 3000211 BCB01_000244 CC(C)C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M07 compound treatment 0.003 0.00285 0.13 -0.0029 -0.00479 -0.12 0.0101 0.0577 3093573 BCB01_000245 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M08 compound treatment -0.007 -0.00711 -0.33 -0.0039 -0.00574 -0.14 -0.3292 -0.9285 3093574 BCB01_000246 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M09 compound treatment 0.01 0.00982 0.45 0.0132 0.0113 0.27 0.5129 0.9719 3000213 BCB01_000247 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M10 compound treatment 0.025 0.0249 1.14 0.0262 0.0243 0.59 1.2238 0.9532 3093575 BCB01_000248 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M11 compound treatment 0.033 0.0329 1.51 0.0351 0.0332 0.81 1.6362 0.9573 3000215 BCB01_000249 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M12 compound treatment 0.002 0.00186 0.09 0.0072 0.00531 0.13 0.1517 0.98 3093576 BCB01_000250 CC(C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M13 compound treatment 0.028 0.0279 1.28 0.0282 0.0263 0.64 1.3555 0.9489 3093646 BCB01_000251 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M14 compound treatment 0.001 8.64E-4 0.04 0.0052 0.00331 0.08 0.0849 0.9469 3000219 BCB01_000252 CN1C(=O)C2C=CC(C(O)c3cccs3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M15 compound treatment 0.041 0.0409 1.87 0.0452 0.0433 1.05 2.0693 0.9629 3093647 BCB01_000253 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M16 compound treatment -0.006 -0.00614 -0.28 0.0012 -7.45E-4 -0.02 -0.2118 -0.7511 3000221 BCB01_000254 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M17 compound treatment -0.004 -0.00411 -0.19 0.0022 3.05E-4 0.01 -0.1279 -0.6787 3093648 BCB01_000255 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M18 compound treatment 0.039 0.0389 1.78 0.0412 0.0393 0.96 1.9357 0.9574 3093649 BCB01_000256 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M19 compound treatment 0.006 0.00582 0.27 -0.0019 -0.00374 -0.09 0.1245 0.4411 3000223 BCB01_000257 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M20 compound treatment 0.004 0.00385 0.18 0.0111 0.00921 0.22 0.2832 0.9932 3093650 BCB01_000258 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M21 compound treatment 0.015 0.0149 0.68 0.0252 0.0233 0.57 0.8824 0.9958 3093651 BCB01_000259 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M22 compound treatment 0.026 0.0259 1.19 0.0322 0.0303 0.74 1.3594 0.9738 3000225 BCB01_000260 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M23 mock treatment -0.002 -0.00214 -0.1 -0.0039 -0.00574 -0.14 -0.168 -0.9849 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 M24 mock treatment 0.009 0.00882 0.4 -0.0049 -0.00674 -0.16 0.1702 0.3897 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N01 mock treatment 0.0 -1.36E-4 -0.01 0.0072 0.00526 0.13 0.086 0.6719 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N02 mock treatment -0.003 -0.00314 -0.14 0.0022 2.55E-4 0.01 -0.0973 -0.6759 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N03 compound treatment 0.049 0.0489 2.24 0.0442 0.0423 1.03 2.3115 0.9377 3093652 BCB01_000261 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N04 compound treatment -0.006 -0.00614 -0.28 -0.0019 -0.00374 -0.09 -0.2633 -0.8905 3093653 BCB01_000262 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccc5ccccc45 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N05 compound treatment 0.042 0.0419 1.92 0.0501 0.0482 1.17 2.1859 0.972 3000227 BCB01_000263 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N06 compound treatment -0.007 -0.00714 -0.33 -8.0E-4 -0.00274 -0.07 -0.2786 -0.8341 3093654 BCB01_000264 C/C=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N07 compound treatment 0.023 0.0229 1.05 0.0351 0.0332 0.81 1.312 0.9917 3093655 BCB01_000265 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N08 compound treatment -0.015 -0.0151 -0.69 -0.0119 -0.0138 -0.34 -0.7283 -0.9442 3000229 BCB01_000266 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N09 compound treatment 0.014 0.0139 0.64 0.0172 0.0153 0.37 0.7124 0.9675 3093656 BCB01_000267 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N10 compound treatment -0.004 -0.00414 -0.19 -0.0029 -0.00474 -0.12 -0.2157 -0.9716 3000231 BCB01_000268 CC(C)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N11 compound treatment 0.001 8.64E-4 0.04 0.0022 2.55E-4 0.01 0.0324 0.8081 3093657 BCB01_000269 CC(C)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N12 compound treatment 0.0 -1.36E-4 -0.01 0.0022 2.55E-4 0.01 0.0 -9.0E-4 3000297 BCB01_000270 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N13 compound treatment -0.025 -0.0251 -1.15 -0.0278 -0.0297 -0.72 -1.3259 -0.9746 3000298 BCB01_000271 OB(O)c1ccc(cc1)C(O)C2C=CC3CN(C(=O)C3N2Nc4ccc(C#N)cc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N14 compound treatment -0.004 -0.00414 -0.19 -0.0069 -0.00874 -0.21 -0.2844 -0.9984 3000299 BCB01_000272 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N15 compound treatment 0.005 0.00482 0.22 0.0072 0.00531 0.13 0.2476 0.967 3093658 BCB01_000273 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N16 compound treatment 0.003 0.00285 0.13 0.0061 0.00421 0.1 0.1649 0.9925 3093659 BCB01_000274 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N17 compound treatment 0.018 0.0179 0.82 0.0231 0.0212 0.52 0.9435 0.9752 3000301 BCB01_000275 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N18 compound treatment -0.002 -0.00214 -0.1 -0.0019 -0.00374 -0.09 -0.1336 -0.9993 3093660 BCB01_000276 CC(C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N19 compound treatment -0.004 -0.00414 -0.19 -0.0029 -0.00474 -0.12 -0.2157 -0.9716 3093661 BCB01_000277 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N20 compound treatment 0.001 8.64E-4 0.04 0.0052 0.00331 0.08 0.0849 0.9469 3000302 BCB01_000278 CC(CC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C)o4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N21 compound treatment 0.031 0.0309 1.41 0.0312 0.0293 0.71 1.5043 0.9496 3093662 BCB01_000279 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N22 compound treatment -0.003 -0.00314 -0.14 0.0012 -7.45E-4 -0.02 -0.1145 -0.7899 3093663 BCB01_000280 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccs4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N23 mock treatment -0.006 -0.00614 -0.28 -0.0019 -0.00374 -0.09 -0.2633 -0.8905 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 N24 mock treatment 0.005 0.00486 0.22 2.0E-4 -0.00169 -0.04 0.1286 0.5669 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O01 mock treatment 0.006 0.00582 0.27 0.0102 0.00831 0.2 0.3317 0.9905 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O02 mock treatment 0.006 0.00585 0.27 0.0092 0.00731 0.18 0.3154 0.9799 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O03 compound treatment 0.015 0.0149 0.68 0.0241 0.0222 0.54 0.8634 0.9934 3000303 BCB01_000281 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O04 compound treatment 0.03 0.0299 1.37 0.0432 0.0413 1.0 1.6782 0.9884 3093664 BCB01_000282 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O05 compound treatment 0.046 0.0459 2.1 0.0602 0.0583 1.42 2.4893 0.9816 3093665 BCB01_000283 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O06 compound treatment 0.009 0.00885 0.41 0.0112 0.00931 0.23 0.4471 0.9619 3000304 BCB01_000284 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O07 compound treatment 0.019 0.0189 0.86 0.0282 0.0263 0.64 1.0636 0.989 3093666 BCB01_000285 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O08 compound treatment 0.031 0.0309 1.41 0.0421 0.0402 0.98 1.6917 0.9837 3093667 BCB01_000286 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)C(=O)C)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O09 compound treatment 0.018 0.0179 0.82 0.0312 0.0293 0.71 1.0828 0.9976 3000307 BCB01_000287 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O10 compound treatment 0.021 0.0209 0.96 0.0311 0.0292 0.71 1.1783 0.9893 3093736 BCB01_000288 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O11 compound treatment 0.03 0.0299 1.37 0.0431 0.0412 1.0 1.6765 0.9882 3000308 BCB01_000289 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O12 compound treatment 0.014 0.0139 0.64 0.0301 0.0282 0.69 0.9342 0.9993 3093737 BCB01_000290 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O13 compound treatment 0.017 0.0169 0.77 0.0332 0.0313 0.76 1.0847 1.0 3093738 BCB01_000291 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O14 compound treatment 0.026 0.0259 1.19 0.0401 0.0382 0.93 1.4952 0.9927 3000310 BCB01_000292 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O15 compound treatment 0.037 0.0369 1.69 0.0372 0.0353 0.86 1.802 0.9507 3093739 BCB01_000293 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O16 compound treatment 0.028 0.0279 1.28 0.0342 0.0323 0.79 1.4586 0.9727 3000311 BCB01_000294 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O17 compound treatment 0.042 0.0419 1.92 0.0462 0.0443 1.08 2.1189 0.9627 3093740 BCB01_000295 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O18 compound treatment 0.029 0.0289 1.32 0.0351 0.0332 0.81 1.5065 0.9719 3093741 BCB01_000296 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O19 compound treatment 0.009 0.00882 0.4 0.0162 0.0143 0.35 0.5321 0.9972 3000313 BCB01_000297 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O20 compound treatment 0.037 0.0369 1.69 0.0462 0.0443 1.08 1.9568 0.9764 3093742 BCB01_000298 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O21 compound treatment 0.025 0.0249 1.14 0.0242 0.0223 0.54 1.1894 0.9423 3000315 BCB01_000299 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O22 compound treatment 0.037 0.0369 1.69 0.0372 0.0353 0.86 1.802 0.9507 3093743 BCB01_000300 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)C(C)C)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O23 mock treatment 0.003 0.00285 0.13 0.0012 -7.45E-4 -0.02 0.0798 0.6036 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 O24 mock treatment 0.024 0.0239 1.09 0.0052 0.00326 0.08 0.8295 0.7563 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P01 mock treatment 0.042 0.0419 1.92 0.0482 0.0463 1.13 2.1533 0.9677 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P02 mock treatment 0.01 0.00982 0.45 0.0172 0.0153 0.37 0.5817 0.9955 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P03 compound treatment 0.044 0.0439 2.01 0.0471 0.0452 1.1 2.1992 0.9596 3000135 BCB01_000301 CC(C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P04 compound treatment 0.008 0.00785 0.36 0.0121 0.0102 0.25 0.4301 0.9835 3000137 BCB01_000302 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P05 compound treatment 0.045 0.0449 2.06 0.0401 0.0382 0.93 2.1113 0.9355 3000138 BCB01_000303 CC(CC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P06 compound treatment 0.014 0.0139 0.64 0.0192 0.0173 0.42 0.7468 0.98 3000139 BCB01_000304 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C#N)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P07 compound treatment 0.02 0.0199 0.91 0.0251 0.0232 0.56 1.0428 0.9735 3093744 BCB01_000305 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P08 compound treatment 0.013 0.0129 0.59 0.0212 0.0193 0.47 0.7487 0.9936 3000141 BCB01_000306 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc5OCOc5c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P09 compound treatment 0.046 0.0459 2.1 0.0441 0.0422 1.03 2.2125 0.9456 3093745 BCB01_000307 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P10 compound treatment 0.014 0.0139 0.64 0.0212 0.0193 0.47 0.7812 0.9889 3093746 BCB01_000308 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(Br)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P11 compound treatment 0.03 0.0299 1.37 0.0242 0.0223 0.54 1.3515 0.9178 3000143 BCB01_000309 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P12 compound treatment 0.003 0.00282 0.13 0.0101 0.00821 0.2 0.2327 0.9781 3093747 BCB01_000310 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P13 compound treatment 0.042 0.0419 1.92 0.0311 0.0292 0.71 1.8593 0.9085 3093748 BCB01_000311 CC(=CCC/C=C(\C)/C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P14 compound treatment 0.019 0.0189 0.86 0.0192 0.0173 0.42 0.9089 0.9452 3000145 BCB01_000312 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)/C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P15 compound treatment 0.018 0.0179 0.82 0.0132 0.0113 0.27 0.7733 0.8954 3093749 BCB01_000313 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P16 compound treatment 0.0 -1.46E-4 -0.01 0.0042 0.00231 0.06 0.0349 0.6184 3093750 BCB01_000314 OCC(O)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P17 compound treatment 0.017 0.0169 0.77 0.0072 0.00531 0.13 0.6377 0.8139 3000147 BCB01_000315 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(I)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P18 compound treatment 0.02 0.0199 0.91 0.0152 0.0133 0.32 0.8725 0.9031 3093751 BCB01_000316 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P19 compound treatment 0.009 0.00886 0.41 0.0072 0.00526 0.13 0.3778 0.8866 3093752 BCB01_000317 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P20 compound treatment 0.023 0.0229 1.05 0.0192 0.0173 0.42 1.0386 0.9197 3000149 BCB01_000318 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P21 compound treatment 0.023 0.0229 1.05 0.0182 0.0163 0.4 1.0214 0.9116 3093752 BCB01_000319 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P22 compound treatment 0.007 0.00686 0.31 0.0122 0.0103 0.25 0.3998 0.9936 3093753 BCB01_000320 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P23 mock treatment 0.011 0.0109 0.5 0.0152 0.0133 0.32 0.5807 0.9782 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2000 P24 mock treatment 0.034 0.0339 1.55 0.0222 0.0203 0.49 1.4469 0.8882 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A01 compound treatment -0.0084 -0.00805 -0.37 0.0041 0.00357 0.09 -0.1995 -0.5265 3000745 BCB02_000001 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A02 compound treatment 0.0136 0.014 0.64 0.006 0.00552 0.13 0.5473 0.8372 3000746 BCB02_000002 CC(C)OC(=O)C1=CCC(O1)c2cccc(Cl)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A03 compound treatment 0.0096 0.00999 0.46 0.0221 0.0216 0.52 0.6949 0.9977 3000747 BCB02_000003 OC(C1CCCCC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A04 compound treatment 0.0106 0.011 0.5 0.0071 0.00657 0.16 0.4681 0.8881 3000748 BCB02_000004 CCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A05 compound treatment 6.0E-4 9.54E-4 0.04 0.0091 0.00852 0.21 0.1774 0.838 3000749 BCB02_000005 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A06 compound treatment 0.0046 0.00499 0.23 0.0851 0.0846 2.06 1.6159 0.781 3000750 BCB02_000006 COC(=O)C1=CCC(O1)c2cccc(Cl)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A07 compound treatment 0.0086 0.00899 0.41 0.0051 0.00457 0.11 0.3702 0.8666 3093754 BCB02_000007 CCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A08 compound treatment -0.0314 -0.031 -1.42 -0.0409 -0.0414 -1.01 -1.719 -0.9857 2065163 BCB02_000008 CCOC(=O)/C=C/c1ccccc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A09 compound treatment 0.0056 0.00599 0.27 0.0131 0.0126 0.31 0.4104 0.9986 3093755 BCB02_000009 CCCCCCCCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A10 compound treatment -0.0594 -0.059 -2.71 -0.0589 -0.0594 -1.45 -2.9364 -0.9568 3000752 BCB02_000010 CCOC(=O)/C=C/c1cc(F)ccc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A11 compound treatment 0.0046 0.00499 0.23 0.0151 0.0146 0.35 0.4124 0.9777 3093756 BCB02_000011 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A12 compound treatment -0.0896 -0.0892 -4.09 -0.0808 -0.0813 -1.98 -4.2922 -0.9443 3000753 BCB02_000012 CCOC(=O)/C=C/c1cc(ccc1O)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A13 compound treatment 0.0086 0.00899 0.41 0.0141 0.0136 0.33 0.5249 0.9939 3093757 BCB02_000013 COc1ccc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A14 compound treatment -0.0234 -0.023 -1.06 -0.0269 -0.0274 -0.67 -1.2189 -0.9754 3000754 BCB02_000014 CCOC(=O)/C=C/c1cccc(OC)c1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A15 compound treatment 0.0026 0.00299 0.14 1.0E-4 -4.32E-4 -0.01 0.0897 0.6511 3093824 BCB02_000015 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A16 compound treatment -0.0254 -0.025 -1.15 -0.0349 -0.0354 -0.86 -1.4213 -0.99 3000755 BCB02_000016 CCOC(=O)/C=C/c1cccc(C)c1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A17 mock treatment -0.0024 -0.00202 -0.09 -0.0129 -0.0134 -0.33 -0.2963 -0.8729 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A18 mock treatment 0.0016 0.00195 0.09 0.0031 0.00257 0.06 0.1075 0.9844 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A19 mock treatment -0.0044 -0.00402 -0.18 0.005 0.00452 0.11 -0.0525 -0.245 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A20 mock treatment 0.0016 0.00199 0.09 -0.0049 -0.00543 -0.13 -0.0287 -0.1789 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A21 mock treatment 0.0046 0.00495 0.23 -0.0019 -0.00243 -0.06 0.1188 0.5062 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A22 mock treatment -4.0E-4 -4.58E-5 0.0 -0.0069 -0.00743 -0.18 -0.1293 -0.7153 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A23 mock treatment 0.0116 0.012 0.55 0.0081 0.00757 0.18 0.5177 0.8954 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 A24 mock treatment 0.0176 0.018 0.82 0.0111 0.0106 0.26 0.7639 0.8857 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B01 compound treatment 0.0107 0.0111 0.51 0.0171 0.0166 0.4 0.6433 0.9935 3093825 BCB02_000017 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B02 compound treatment 0.0126 0.013 0.59 0.0121 0.0116 0.28 0.6189 0.9417 3000756 BCB02_000018 CCOC(=O)C1=CCC(N(CCN2CC(=CCC2c3cc4ccccc4[nH]3)C(=O)OCC)C1)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B03 compound treatment 0.0116 0.012 0.55 0.0291 0.0286 0.69 0.8788 0.9931 3093826 BCB02_000019 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B04 compound treatment 0.0076 0.00798 0.37 0.0091 0.00857 0.21 0.4062 0.9643 3000757 BCB02_000020 CC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B05 compound treatment 0.0216 0.022 1.01 0.0111 0.0106 0.26 0.8936 0.86 3093827 BCB02_000021 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(s5)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B06 compound treatment 0.0932 0.0936 4.29 0.0989 0.0984 2.39 4.7248 0.9619 3093828 BCB02_000022 Cc1ccc(cc1)[C@@H]2C[C@@H](Sc3ccccc3)[C@@H](CN2S(=O)(=O)c4ccc(C)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B07 compound treatment 0.0056 0.00595 0.27 0.0171 0.0166 0.4 0.4779 0.9821 3000758 BCB02_000023 CC(C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B08 compound treatment 0.0096 0.00995 0.46 0.0141 0.0136 0.33 0.556 0.9873 3093829 BCB02_000024 Cc1ccc(cc1)C2CC=C(CN2S(=O)(=O)c3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B09 compound treatment 0.0186 0.019 0.87 0.0161 0.0156 0.38 0.8823 0.9306 3000759 BCB02_000025 CC(CC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(C)o5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B10 compound treatment 0.0076 0.00798 0.37 0.0111 0.0106 0.26 0.4406 0.985 3093830 BCB02_000026 Cc1ccc(cc1)S(=O)(=O)N2CC(=CCC2c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B11 compound treatment 0.0116 0.012 0.55 0.0111 0.0106 0.26 0.5693 0.9404 3093831 BCB02_000027 OC(Cc1ccccc1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B12 compound treatment 0.0276 0.028 1.28 0.0341 0.0336 0.82 1.4836 0.9762 3000760 BCB02_000028 Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B13 compound treatment 0.079 0.0794 3.64 0.1199 0.119 2.9 4.6254 0.9937 3093832 BCB02_000029 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B14 compound treatment 0.0186 0.019 0.87 0.0131 0.0126 0.31 0.8307 0.9016 3093833 BCB02_000030 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B15 compound treatment 0.0572 0.0576 2.64 0.0839 0.0834 2.03 3.2996 0.9915 3000761 BCB02_000031 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B16 compound treatment 0.0186 0.019 0.87 0.0151 0.0146 0.35 0.8651 0.9217 3093834 BCB02_000032 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(C#N)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B17 mock treatment 0.0106 0.011 0.5 0.0111 0.0106 0.26 0.5369 0.9515 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B18 mock treatment 0.0036 0.00395 0.18 0.0021 0.00157 0.04 0.1552 0.8375 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B19 mock treatment 0.0026 0.00298 0.14 0.0081 0.00757 0.18 0.2269 0.9894 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B20 mock treatment 0.0066 0.00698 0.32 0.0031 0.00257 0.06 0.2706 0.8293 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B21 mock treatment 0.0106 0.011 0.5 0.0071 0.00657 0.16 0.4681 0.8881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B22 mock treatment 0.0027 0.00302 0.14 0.0061 0.00557 0.14 0.1938 0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B23 mock treatment 0.0026 0.00295 0.14 0.0081 0.00757 0.18 0.2259 0.9887 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 B24 mock treatment -0.0053 -0.00498 -0.23 0.0111 0.0106 0.26 0.0204 0.0592 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C01 compound treatment 0.0136 0.014 0.64 0.0131 0.0126 0.31 0.6686 0.9428 3093835 BCB02_000033 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C02 compound treatment -0.0034 -0.00302 -0.14 -0.0059 -0.00643 -0.16 -0.2084 -0.9981 3000762 BCB02_000034 CCOC(=O)/C=C/c1ccccc1OC(=O)C#CC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C03 compound treatment 0.0026 0.00299 0.14 0.0021 0.00157 0.04 0.124 0.8705 3000763 BCB02_000035 Cc1ccccc1C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C04 compound treatment -0.0064 -0.00602 -0.28 -0.0079 -0.00843 -0.21 -0.34 -0.9893 3093836 BCB02_000036 CCOC(=O)[C@H]1CC=C2[C@@H]1c3ccccc3OC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C05 compound treatment 7.0E-4 0.00102 0.05 0.001 5.18E-4 0.01 0.0421 0.8661 3093837 BCB02_000037 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C06 compound treatment 0.0017 0.00202 0.09 1.0E-4 -4.82E-4 -0.01 0.0573 0.6129 3000764 BCB02_000038 CCOC(=O)[C@H]1CC=C2[C@@H]1c3cc(Br)ccc3OC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C07 compound treatment -0.0054 -0.00502 -0.23 0.004 0.00352 0.09 -0.1022 -0.4163 3093838 BCB02_000039 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C08 compound treatment -0.0424 -0.042 -1.93 -0.0419 -0.0424 -1.03 -2.0929 -0.9571 3000765 BCB02_000040 CCOC(=O)/C=C/c1cc(Br)ccc1OC(=O)C#CC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C09 compound treatment -0.0084 -0.00802 -0.37 -0.0089 -0.00943 -0.23 -0.4221 -0.9742 3093839 BCB02_000041 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cccc6ccccc56 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C10 compound treatment -0.0074 -0.00702 -0.32 -0.0129 -0.0134 -0.33 -0.4584 -1.0 3000766 BCB02_000042 O=c1oc2ccccc2cc1C#C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C11 compound treatment -4.0E-4 -4.58E-5 0.0 -0.0049 -0.00543 -0.13 -0.0949 -0.7183 3093840 BCB02_000043 OC(C1CCC=CC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C12 compound treatment 0.0027 0.00302 0.14 -0.008 -0.00848 -0.21 -0.0478 -0.1922 3000767 BCB02_000044 Cn1c2C3NC(C(=O)c2c4ccccc14)C(C)(C=C3)C(=O)OCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C13 compound treatment -0.0014 -0.00102 -0.05 1.0E-4 -4.32E-4 -0.01 -0.0404 -0.8454 3093841 BCB02_000045 CC(=O)n1cc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C14 compound treatment 0.0692 0.0696 3.19 0.0611 0.0606 1.47 3.2967 0.9384 3000768 BCB02_000046 [O-][N+](=O)c1ccccc1S(=O)(=O)N2C3CC=C(C2C(=O)c4c3[nH]c5ccccc45)C(=O)OCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C15 compound treatment -0.0074 -0.00705 -0.32 -0.0049 -0.00543 -0.13 -0.3219 -0.9221 3093842 BCB02_000047 CCCCC(CC)C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C16 compound treatment 0.0087 0.00902 0.41 0.004 0.00352 0.09 0.3531 0.8356 3093843 BCB02_000048 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C17 mock treatment -0.0063 -0.00598 -0.27 -0.0029 -0.00348 -0.08 -0.2536 -0.8843 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C18 mock treatment -0.0033 -0.00298 -0.14 -0.013 -0.0135 -0.33 -0.3292 -0.924 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C19 mock treatment -0.0114 -0.011 -0.51 -0.0079 -0.00843 -0.21 -0.5031 -0.9208 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C20 mock treatment -0.0054 -0.00502 -0.23 -0.0109 -0.0114 -0.28 -0.3592 -0.9956 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C21 mock treatment -0.0074 -0.00702 -0.32 -0.0029 -0.00348 -0.08 -0.2874 -0.8638 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C22 mock treatment -0.0084 -0.00802 -0.37 -0.0109 -0.0114 -0.28 -0.4565 -0.9905 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C23 mock treatment -0.0084 -0.00802 -0.37 -0.0069 -0.00743 -0.18 -0.3877 -0.9465 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 C24 mock treatment -0.0014 -0.00105 -0.05 0.0021 0.00157 0.04 -0.007 -0.1135 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D01 compound treatment 0.0406 0.041 1.88 0.0439 0.0434 1.05 2.0736 0.9628 3000769 BCB02_000049 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D02 compound treatment 0.0146 0.015 0.69 0.0171 0.0166 0.4 0.7697 0.9679 3093844 BCB02_000050 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D03 compound treatment 0.0722 0.0726 3.33 0.0749 0.0744 1.81 3.6312 0.9589 3093845 BCB02_000051 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D04 compound treatment 0.0286 0.029 1.33 0.0321 0.0316 0.77 1.4816 0.9661 3000770 BCB02_000052 Cc1ccc(cc1)S(=O)(=O)N2C[C@H]([C@@H](C[C@H]2c3ccccc3)Sc4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D05 compound treatment 0.0702 0.0706 3.24 0.0749 0.0744 1.81 3.5664 0.9622 3093846 BCB02_000053 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c(C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D06 compound treatment 0.0406 0.041 1.88 0.0441 0.0436 1.06 2.077 0.9633 3000771 BCB02_000054 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D07 compound treatment 0.0902 0.0906 4.15 0.0949 0.0944 2.29 4.5587 0.9609 3092586 BCB02_000055 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D08 compound treatment 0.0712 0.0716 3.28 0.0671 0.0666 1.62 3.4647 0.947 3092495 BCB02_000056 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D09 compound treatment 0.0702 0.0706 3.24 0.0689 0.0684 1.66 3.4632 0.9521 3000772 BCB02_000057 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D10 compound treatment 0.0186 0.019 0.87 0.0231 0.0226 0.55 1.0026 0.9754 3092496 BCB02_000058 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D11 compound treatment 0.085 0.0854 3.91 0.0909 0.0904 2.2 4.3214 0.9627 3092497 BCB02_000059 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D12 compound treatment 0.0616 0.062 2.84 0.0651 0.0646 1.57 3.119 0.9609 3000773 BCB02_000060 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D13 compound treatment 0.0422 0.0426 1.95 0.0421 0.0416 1.01 2.0945 0.9531 3092498 BCB02_000061 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D14 compound treatment 0.0616 0.062 2.84 0.0609 0.0604 1.47 3.0468 0.9528 3000774 BCB02_000062 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D15 compound treatment 0.0852 0.0856 3.92 0.0879 0.0874 2.12 4.2763 0.9585 3092499 BCB02_000063 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)/C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D16 compound treatment 0.0336 0.034 1.56 0.0321 0.0316 0.77 1.6437 0.9469 3000775 BCB02_000064 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D17 mock treatment -0.0024 -0.00205 -0.09 0.0041 0.00357 0.09 -0.005 -0.0391 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D18 mock treatment -4.0E-4 -4.58E-5 0.0 0.0011 5.68E-4 0.01 0.0083 0.5927 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D19 mock treatment 0.0027 0.00302 0.14 -0.001 -0.00148 -0.04 0.0726 0.5065 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D20 mock treatment 0.0046 0.00498 0.23 0.0021 0.00152 0.04 0.1877 0.8108 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D21 mock treatment -0.0033 -0.00299 -0.14 0.0041 0.00357 0.09 -0.0355 -0.2189 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D22 mock treatment 0.0037 0.00402 0.18 0.005 0.00452 0.11 0.2082 0.9693 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D23 mock treatment -0.0013 -9.76E-4 -0.04 0.0061 0.00557 0.14 0.0641 0.4495 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 D24 mock treatment 7.0E-4 0.00102 0.05 0.004 0.00352 0.09 0.0937 0.9601 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E01 compound treatment 0.0127 0.0131 0.6 0.0161 0.0156 0.38 0.6909 0.9756 3092500 BCB02_000065 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E02 compound treatment -0.0073 -0.00698 -0.32 0.0051 0.00457 0.11 -0.1477 -0.4361 3000776 BCB02_000066 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(CC)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E03 compound treatment 0.0106 0.011 0.5 0.0121 0.0116 0.28 0.5541 0.9624 3000847 BCB02_000067 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E04 compound treatment 7.0E-4 0.00102 0.05 0.0091 0.00857 0.21 0.1805 0.8453 3000848 BCB02_000068 CCOC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(CC)C2=O)Sc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E05 compound treatment 0.0126 0.013 0.59 0.0091 0.00857 0.21 0.5674 0.9013 3000849 BCB02_000069 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(Br)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E06 compound treatment 0.0086 0.00898 0.41 -0.0019 -0.00243 -0.06 0.2495 0.5995 3000850 BCB02_000070 OC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E07 compound treatment 0.0662 0.0666 3.05 0.0719 0.0714 1.74 3.3851 0.9642 3000851 BCB02_000071 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E08 compound treatment 0.0126 0.013 0.59 0.0081 0.00757 0.18 0.5502 0.8847 3092501 BCB02_000072 OC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3)Sc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E09 compound treatment 0.049 0.0494 2.26 0.0529 0.0524 1.27 2.5007 0.963 3000852 BCB02_000073 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E10 compound treatment 0.0306 0.031 1.42 0.0331 0.0326 0.79 1.5636 0.962 3092502 BCB02_000074 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E11 compound treatment 0.0612 0.0616 2.82 0.073 0.0725 1.76 3.2419 0.9743 3092503 BCB02_000075 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E12 compound treatment 0.0146 0.015 0.69 0.0141 0.0136 0.33 0.7182 0.9438 3000853 BCB02_000076 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E13 compound treatment 0.0502 0.0506 2.32 0.0479 0.0474 1.15 2.4536 0.9479 3092504 BCB02_000077 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E14 compound treatment 0.0046 0.00495 0.23 0.0321 0.0316 0.77 0.7034 0.8787 3000854 BCB02_000078 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E15 compound treatment 0.0286 0.029 1.33 0.0331 0.0326 0.79 1.4988 0.9695 3092505 BCB02_000079 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E16 compound treatment -3.0E-4 2.42E-5 0.0 0.0051 0.00457 0.11 0.0793 0.7141 3000855 BCB02_000080 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E17 mock treatment -0.0034 -0.00301 -0.14 1.0E-4 -4.32E-4 -0.01 -0.1049 -0.7588 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E18 mock treatment -0.0014 -0.00105 -0.05 0.0021 0.00157 0.04 -0.007 -0.1135 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E19 mock treatment -0.0053 -0.00498 -0.23 -0.001 -0.00148 -0.04 -0.1868 -0.8088 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E20 mock treatment 0.0026 0.00298 0.14 -0.006 -0.00648 -0.16 -0.0147 -0.0704 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E21 mock treatment -0.0033 -0.00298 -0.14 0.0021 0.00157 0.04 -0.0695 -0.4908 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E22 mock treatment -3.0E-4 2.42E-5 0.0 0.0011 5.68E-4 0.01 0.0105 0.7615 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E23 mock treatment -0.0023 -0.00199 -0.09 -0.005 -0.00548 -0.13 -0.1586 -0.9827 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 E24 mock treatment 0.0196 0.02 0.92 0.0201 0.0196 0.48 0.9835 0.9536 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F01 compound treatment 0.0492 0.0496 2.27 0.0551 0.0546 1.33 2.545 0.9672 3092506 BCB02_000081 OC(COCc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F02 compound treatment 0.0246 0.025 1.14 0.0171 0.0166 0.4 1.094 0.9018 3092507 BCB02_000082 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F03 compound treatment 0.0606 0.061 2.8 0.0431 0.0426 1.04 2.7083 0.9087 3000856 BCB02_000083 COc1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F04 compound treatment 0.0046 0.00495 0.23 0.0021 0.00157 0.04 0.1876 0.8144 3092508 BCB02_000084 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F05 compound treatment 0.0106 0.011 0.5 0.0111 0.0106 0.26 0.5369 0.9515 3092509 BCB02_000085 CCCCC(O)C1C=CC2C(N1Nc3ccc(OC)cc3)C(=O)N(C4CCCCC4)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F06 compound treatment 0.0286 0.029 1.33 0.0331 0.0326 0.79 1.4988 0.9695 3000857 BCB02_000086 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F07 compound treatment 0.0146 0.015 0.69 0.0161 0.0156 0.38 0.7526 0.9608 3092510 BCB02_000087 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F08 compound treatment 0.0126 0.013 0.59 0.0071 0.00657 0.16 0.533 0.8664 3000858 BCB02_000088 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(Cl)c(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F09 compound treatment 0.0046 0.00499 0.23 0.007 0.00652 0.16 0.274 0.9838 3092511 BCB02_000089 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F10 compound treatment 0.0796 0.08 3.67 0.0611 0.0606 1.47 3.6339 0.9197 3000859 BCB02_000090 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F11 compound treatment 0.0286 0.029 1.33 0.0291 0.0286 0.69 1.43 0.9543 3092512 BCB02_000091 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F12 compound treatment 0.0326 0.033 1.51 0.0141 0.0136 0.33 1.3018 0.8417 3092513 BCB02_000092 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F13 compound treatment 0.0266 0.027 1.24 0.0121 0.0116 0.28 1.0729 0.8464 3000860 BCB02_000093 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F14 compound treatment 0.0376 0.038 1.74 0.0231 0.0226 0.55 1.6187 0.887 3092514 BCB02_000094 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc3ccccc23)S(=O)(=O)c4ccc(C)cc4)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F15 compound treatment 0.0216 0.022 1.01 0.0301 0.0296 0.72 1.2202 0.9864 3092515 BCB02_000095 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F16 compound treatment 0.0486 0.049 2.24 0.0381 0.0376 0.91 2.2333 0.9215 3000861 BCB02_000096 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(F)(F)F)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F17 mock treatment -0.0073 -0.00698 -0.32 -0.011 -0.0115 -0.28 -0.4245 -0.9978 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F18 mock treatment -0.0174 -0.017 -0.78 -0.006 -0.00648 -0.16 -0.6642 -0.8329 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F19 mock treatment -0.0133 -0.0129 -0.59 -0.0149 -0.0154 -0.38 -0.6851 -0.9755 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F20 mock treatment -0.0114 -0.011 -0.51 -0.0159 -0.0164 -0.4 -0.6407 -0.9931 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F21 mock treatment -0.0104 -0.01 -0.46 0.0091 0.00852 0.21 -0.1793 -0.355 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F22 mock treatment -0.0164 -0.016 -0.74 -0.0089 -0.00943 -0.23 -0.6825 -0.8855 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F23 mock treatment -0.0134 -0.013 -0.6 -0.0169 -0.0174 -0.42 -0.7227 -0.9858 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 F24 mock treatment -0.0074 -0.00705 -0.32 0.0021 0.00157 0.04 -0.2015 -0.6194 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G01 compound treatment 0.0546 0.055 2.52 0.0311 0.0306 0.74 2.3075 0.8783 3092516 BCB02_000097 CC(C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G02 compound treatment 0.0386 0.039 1.79 0.0431 0.0426 1.04 1.995 0.9663 3000862 BCB02_000098 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2C)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G03 compound treatment 0.0842 0.0846 3.88 0.0749 0.0744 1.81 4.0203 0.9397 3092587 BCB02_000099 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G04 compound treatment 0.0526 0.053 2.43 0.0501 0.0496 1.21 2.5693 0.9478 3000863 BCB02_000100 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)C[Si](C)(C)C)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G05 compound treatment 0.0462 0.0466 2.13 0.0579 0.0574 1.39 2.4959 0.9787 3092588 BCB02_000101 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G06 compound treatment 0.0346 0.035 1.6 0.0371 0.0366 0.89 1.7621 0.9613 3092589 BCB02_000102 CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G07 compound treatment 0.163 0.163 7.49 0.149 0.148 3.61 7.8495 0.944 3000864 BCB02_000103 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G08 compound treatment 0.0226 0.023 1.05 0.0251 0.0246 0.6 1.1667 0.964 3092590 BCB02_000104 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4cccc(Cl)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G09 compound treatment 0.1112 0.112 5.12 0.1209 0.12 2.93 5.6867 0.9649 3092591 BCB02_000105 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G10 compound treatment 0.0236 0.024 1.1 0.0251 0.0246 0.6 1.1991 0.959 3000865 BCB02_000106 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2I)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G11 compound treatment 0.0226 0.023 1.05 0.0251 0.0246 0.6 1.1667 0.964 3092592 BCB02_000107 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccn5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G12 compound treatment 0.0156 0.016 0.73 0.0121 0.0116 0.28 0.7162 0.9138 3000866 BCB02_000108 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G13 compound treatment 0.012 0.0124 0.57 0.02 0.0195 0.47 0.7353 0.996 3092593 BCB02_000109 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G14 compound treatment 0.0246 0.025 1.14 0.0171 0.0166 0.4 1.094 0.9018 3000867 BCB02_000110 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G15 compound treatment 0.067 0.0674 3.09 0.1049 0.104 2.54 3.9784 0.9952 3092594 BCB02_000111 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G16 compound treatment 0.0752 0.0756 3.46 0.0619 0.0614 1.49 3.505 0.9291 3092595 BCB02_000112 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(SC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCc5ccccc5)c(OC)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G17 mock treatment 0.0036 0.00395 0.18 0.0051 0.00457 0.11 0.2068 0.9723 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G18 mock treatment -0.0024 -0.00205 -0.09 0.0011 5.68E-4 0.01 -0.0566 -0.5966 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G19 mock treatment -3.0E-4 2.42E-5 0.0 0.004 0.00352 0.09 0.0613 0.7162 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G20 mock treatment -0.0053 -0.00498 -0.23 -0.001 -0.00148 -0.04 -0.1868 -0.8088 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G21 mock treatment 0.0027 0.00302 0.14 -0.001 -0.00148 -0.04 0.0726 0.5065 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G22 mock treatment -3.0E-4 2.42E-5 0.0 1.0E-4 -4.82E-4 -0.01 -0.0075 -0.6374 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G23 mock treatment 7.0E-4 0.00102 0.05 0.004 0.00352 0.09 0.0934 0.9592 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 G24 mock treatment 0.0156 0.016 0.73 0.0141 0.0136 0.33 0.7506 0.9353 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H01 compound treatment 0.0266 0.027 1.24 0.0221 0.0216 0.52 1.2448 0.9271 3000868 BCB02_000113 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)/C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H02 compound treatment 0.0336 0.034 1.56 0.0391 0.0386 0.94 1.7641 0.9705 3092596 BCB02_000114 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(C)C)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H03 compound treatment 0.0226 0.023 1.05 0.0201 0.0196 0.48 1.0807 0.9356 3092597 BCB02_000115 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H04 compound treatment 0.0396 0.04 1.83 0.0371 0.0366 0.89 1.9242 0.9449 3000869 BCB02_000116 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccccc2F)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H05 compound treatment 0.0196 0.02 0.92 0.0201 0.0196 0.48 0.9835 0.9536 3092598 BCB02_000117 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H06 compound treatment 0.0386 0.039 1.79 0.0311 0.0306 0.74 1.7887 0.9245 3000870 BCB02_000118 CCOC(=O)C1=C[C@@H](CC)N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H07 compound treatment 0.0056 0.00595 0.27 0.0061 0.00557 0.14 0.2888 0.9476 3000871 BCB02_000119 O=c1cccc(o1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H08 compound treatment 0.0076 0.00798 0.37 0.0081 0.00757 0.18 0.389 0.9493 3092599 BCB02_000120 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H09 compound treatment 0.0016 0.00195 0.09 -9.0E-4 -0.00143 -0.03 0.0387 0.403 3000872 BCB02_000121 COc1cccc(c1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H10 compound treatment 0.0546 0.055 2.52 0.0571 0.0566 1.38 2.7545 0.9594 3092600 BCB02_000122 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)OCC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H11 compound treatment 0.0066 0.00698 0.32 0.0031 0.00257 0.06 0.2706 0.8293 1984103 BCB02_000123 Cc1ccc(cc1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H12 compound treatment 0.0526 0.053 2.43 0.0521 0.0516 1.25 2.6037 0.9527 3092601 BCB02_000124 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H13 compound treatment -0.0094 -0.00905 -0.41 -0.015 -0.0155 -0.38 -0.5604 -0.9989 3000873 BCB02_000125 Clc1cccc(c1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H14 compound treatment 0.0116 0.012 0.55 0.0161 0.0156 0.38 0.6553 0.9837 3000874 BCB02_000126 Cc1ccc(cc1)[C@@H]2N(CC=C2C(=O)O)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H15 compound treatment -4.0E-4 -4.58E-5 0.0 0.0041 0.00357 0.09 0.0599 0.6898 3000875 BCB02_000127 Clc1ccccc1c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H16 compound treatment 0.0146 0.015 0.69 0.0051 0.00457 0.11 0.5634 0.8111 3092602 BCB02_000128 C[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H17 mock treatment 0.0076 0.00795 0.36 0.0071 0.00657 0.16 0.3708 0.9313 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H18 mock treatment -0.0013 -9.76E-4 -0.04 0.0061 0.00557 0.14 0.0641 0.4495 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H19 mock treatment 6.0E-4 9.54E-4 0.04 0.0031 0.00257 0.06 0.0751 0.9849 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H20 mock treatment 0.0056 0.00598 0.27 1.0E-4 -4.82E-4 -0.01 0.1857 0.6763 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H21 mock treatment -0.0044 -0.00401 -0.18 0.0021 0.00157 0.04 -0.1029 -0.5487 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H22 mock treatment 0.0027 0.00302 0.14 0.0061 0.00557 0.14 0.1938 0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H23 mock treatment 0.0017 0.00202 0.09 0.0061 0.00557 0.14 0.1614 0.9831 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 H24 mock treatment 0.0117 0.0121 0.55 0.0141 0.0136 0.33 0.6241 0.9696 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I01 compound treatment -0.0114 -0.011 -0.51 -0.0069 -0.00743 -0.18 -0.4859 -0.9036 3092603 BCB02_000129 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I02 compound treatment 0.0296 0.03 1.37 0.0271 0.0266 0.65 1.4281 0.9408 3000947 BCB02_000130 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I03 compound treatment 0.0692 0.0696 3.19 0.0829 0.0824 2.0 3.6715 0.9749 3000948 BCB02_000131 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I04 compound treatment 0.0026 0.00298 0.14 0.0091 0.00857 0.21 0.2441 0.9792 3000949 BCB02_000132 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4cccc(Br)c4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I05 compound treatment 0.0077 0.00802 0.37 0.0151 0.0146 0.35 0.5107 0.9998 3000950 BCB02_000133 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I06 compound treatment 0.0486 0.049 2.24 0.0471 0.0466 1.13 2.388 0.9498 3000951 BCB02_000134 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I07 compound treatment -0.0186 -0.0182 -0.84 0.011 0.0105 0.25 -0.4117 -0.4707 3092604 BCB02_000135 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I08 compound treatment 0.0386 0.039 1.79 0.0261 0.0256 0.62 1.7027 0.9002 3000952 BCB02_000136 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I09 compound treatment 0.0206 0.021 0.96 0.0141 0.0136 0.33 0.9127 0.8984 3092605 BCB02_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I10 compound treatment -0.0014 -0.00105 -0.05 0.0041 0.00357 0.09 0.0274 0.2767 3092606 BCB02_000138 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(F)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I11 compound treatment 0.0096 0.00995 0.46 0.0161 0.0156 0.38 0.5904 0.9957 3000953 BCB02_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I12 compound treatment 0.0456 0.046 2.11 0.0431 0.0426 1.04 2.222 0.9464 3092607 BCB02_000140 CCOC(=O)[C@@H]1N([C@@H](CC=C1C(=O)OCC)c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I13 compound treatment -0.0014 -0.00105 -0.05 -0.0069 -0.00743 -0.18 -0.1617 -0.8648 3092678 BCB02_000141 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I14 compound treatment -0.0124 -0.012 -0.55 -0.0109 -0.0114 -0.28 -0.5871 -0.9495 3000954 BCB02_000142 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OC)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I15 compound treatment -0.0054 -0.00505 -0.23 -0.0109 -0.0114 -0.28 -0.3602 -0.9958 3092679 BCB02_000143 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I16 compound treatment 0.0376 0.038 1.74 0.0301 0.0296 0.72 1.739 0.9235 3000955 BCB02_000144 CCOC(=O)C1=CC[C@H](N([C@H]1C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I17 mock treatment -0.0094 -0.00905 -0.41 -0.0109 -0.0114 -0.28 -0.4899 -0.981 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I18 mock treatment -0.0164 -0.016 -0.74 -0.0179 -0.0184 -0.45 -0.8372 -0.9717 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I19 mock treatment -0.0244 -0.024 -1.1 -0.0129 -0.0134 -0.33 -1.0106 -0.8788 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I20 mock treatment -0.0094 -0.00905 -0.41 -0.0139 -0.0144 -0.35 -0.5414 -0.9965 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I21 mock treatment -0.0094 -0.00905 -0.41 -0.0249 -0.0254 -0.62 -0.7306 -0.9811 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I22 mock treatment -0.0134 -0.013 -0.6 -0.0129 -0.0134 -0.33 -0.654 -0.9595 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I23 mock treatment -0.0134 -0.013 -0.6 -0.0149 -0.0154 -0.38 -0.6883 -0.9748 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 I24 mock treatment -0.0114 -0.011 -0.51 -0.0079 -0.00843 -0.21 -0.5031 -0.9208 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J01 compound treatment 0.0057 0.00602 0.28 0.0091 0.00857 0.21 0.3426 0.9903 3000956 BCB02_000145 CCCc1cccc(=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J02 compound treatment -3.0E-4 2.42E-5 0.0 1.0E-4 -4.82E-4 -0.01 -0.0075 -0.6374 3092680 BCB02_000146 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J03 compound treatment -0.0093 -0.00898 -0.41 0.0381 0.0376 0.91 0.3549 0.3542 3000957 BCB02_000147 Fc1ccc(cc1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J04 compound treatment 0.0146 0.015 0.69 0.0181 0.0176 0.43 0.7869 0.9741 3092681 BCB02_000148 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J05 compound treatment -0.0094 -0.00901 -0.41 -0.012 -0.0125 -0.3 -0.5075 -0.9888 3000958 BCB02_000149 O=c1cccc(o1)c2ccc(C#N)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J06 compound treatment 0.0156 0.016 0.73 0.0211 0.0206 0.5 0.8709 0.9828 3000959 BCB02_000150 CC(C)[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J07 compound treatment -0.0154 -0.015 -0.69 -0.015 -0.0155 -0.38 -0.7549 -0.9598 3092682 BCB02_000151 FC(F)(F)c1ccc(cc1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J08 compound treatment 0.0216 0.022 1.01 0.0231 0.0226 0.55 1.0999 0.9593 3092683 BCB02_000152 Cc1ccc(cc1)[C@@H]2N([C@@H](C=C2C(=O)O)C(C)(C)C)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J09 compound treatment 7.0E-4 0.00102 0.05 0.004 0.00352 0.09 0.0934 0.9592 3000960 BCB02_000153 FC(F)(F)c1ccccc1c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J10 compound treatment 0.0077 0.00802 0.37 0.0111 0.0106 0.26 0.4419 0.9846 3092684 BCB02_000154 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J11 compound treatment -0.0424 -0.042 -1.93 -0.025 -0.0255 -0.62 -1.8023 -0.8898 3000961 BCB02_000155 O=c1cccc(o1)c2ccc3ccccc3c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J12 compound treatment 0.0067 0.00702 0.32 0.0091 0.00857 0.21 0.3751 0.9778 3000962 BCB02_000156 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J13 compound treatment 0.0097 0.01 0.46 0.0021 0.00152 0.04 0.3511 0.7614 3092685 BCB02_000157 O=c1cccc(o1)c2ccco2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J14 compound treatment 0.0027 0.00302 0.14 0.008 0.00752 0.18 0.2273 0.9907 3092686 BCB02_000158 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J15 compound treatment 0.0057 0.00602 0.28 0.0171 0.0166 0.4 0.4802 0.9831 3000963 BCB02_000159 O=c1cccc(CCc2ccccc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J16 compound treatment 0.0107 0.0111 0.51 0.0161 0.0156 0.38 0.6261 0.9897 3092687 BCB02_000160 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J17 mock treatment -0.0054 -0.00501 -0.23 -0.006 -0.00648 -0.16 -0.2738 -0.9832 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J18 mock treatment -0.0023 -0.00198 -0.09 -0.006 -0.00648 -0.16 -0.1755 -0.9654 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J19 mock treatment 7.0E-4 0.00102 0.05 -0.004 -0.00448 -0.11 -0.0439 -0.3695 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J20 mock treatment 0.0017 0.00202 0.09 -0.005 -0.00548 -0.13 -0.0286 -0.1762 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J21 mock treatment -0.0023 -0.00198 -0.09 -0.001 -0.00148 -0.04 -0.0896 -0.9184 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J22 mock treatment -0.0013 -9.76E-4 -0.04 -0.004 -0.00448 -0.11 -0.1087 -0.9227 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J23 mock treatment 7.0E-4 0.00102 0.05 -0.0019 -0.00248 -0.06 -0.0095 -0.1238 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 J24 mock treatment 0.0196 0.02 0.92 0.0071 0.00657 0.16 0.7599 0.8181 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K01 compound treatment 0.0066 0.00699 0.32 -0.001 -0.00148 -0.04 0.2013 0.6237 3000964 BCB02_000161 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K02 compound treatment -0.0024 -0.00205 -0.09 -0.0049 -0.00543 -0.13 -0.1597 -0.986 3092688 BCB02_000162 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccncc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K03 compound treatment 0.0622 0.0626 2.87 0.0629 0.0624 1.52 3.1006 0.9556 3092689 BCB02_000163 CC(C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K04 compound treatment 0.0986 0.099 4.54 0.1069 0.106 2.59 5.0374 0.9645 3000965 BCB02_000164 CCOC(=O)C1=CC[C@H](N([C@H]1C=C(C)C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K05 compound treatment 0.0532 0.0536 2.46 0.0639 0.0634 1.54 2.826 0.9748 3092690 BCB02_000165 CC(CC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K06 compound treatment -0.0023 -0.00198 -0.09 -0.0029 -0.00348 -0.08 -0.1239 -0.9994 3000966 BCB02_000166 CCOC(=O)C1=CC[C@H](N([C@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K07 compound treatment 0.041 0.0414 1.9 0.046 0.0455 1.11 2.1227 0.967 3092691 BCB02_000167 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K08 compound treatment 0.0516 0.052 2.38 0.0481 0.0476 1.16 2.5025 0.9449 3092692 BCB02_000168 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K09 compound treatment 0.0352 0.0356 1.63 0.0319 0.0314 0.76 1.6922 0.9401 3000967 BCB02_000169 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K10 compound treatment 0.0276 0.028 1.28 0.0271 0.0266 0.65 1.3632 0.9497 3092693 BCB02_000170 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K11 compound treatment 0.058 0.0584 2.68 0.046 0.0455 1.11 2.6739 0.9235 3000968 BCB02_000171 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K12 compound treatment 0.0216 0.022 1.01 0.0061 0.00557 0.14 0.8076 0.795 3092694 BCB02_000172 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K13 compound treatment 0.0752 0.0756 3.46 0.067 0.0665 1.62 3.5927 0.9397 3092695 BCB02_000173 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K14 compound treatment 0.0686 0.069 3.16 0.0591 0.0586 1.42 3.2428 0.9351 3000969 BCB02_000174 CCOC(=O)C1=CC[C@H](N([C@H]1C=C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K15 compound treatment 0.0722 0.0726 3.33 0.0609 0.0604 1.47 3.3905 0.9324 3092696 BCB02_000175 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K16 compound treatment 0.0316 0.032 1.47 0.0211 0.0206 0.5 1.3898 0.8976 3000970 BCB02_000176 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)N(CC)CC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K17 mock treatment 0.0017 0.00202 0.09 -0.004 -0.00448 -0.11 -0.0114 -0.0798 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K18 mock treatment -0.0063 -0.00598 -0.27 -0.012 -0.0125 -0.3 -0.4092 -0.9986 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K19 mock treatment -0.0074 -0.00702 -0.32 -0.0049 -0.00543 -0.13 -0.3209 -0.9227 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K20 mock treatment -0.0154 -0.015 -0.69 -0.0119 -0.0124 -0.3 -0.7016 -0.9314 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K21 mock treatment -0.0134 -0.013 -0.6 -0.0019 -0.00248 -0.06 -0.4657 -0.7745 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K22 mock treatment -0.0094 -0.00902 -0.41 -0.008 -0.00848 -0.21 -0.4382 -0.9484 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K23 mock treatment -0.0054 -0.00502 -0.23 -0.0069 -0.00743 -0.18 -0.2904 -0.9929 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 K24 mock treatment -0.0013 -9.76E-4 -0.04 0.0081 0.00757 0.18 0.0985 0.52 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L01 compound treatment 0.0137 0.0141 0.64 0.0081 0.00757 0.18 0.5858 0.8741 3000971 BCB02_000177 [O-][N+](=O)c1ccc(cc1)c2cccc(=O)o2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L02 compound treatment 0.0166 0.017 0.78 0.0141 0.0136 0.33 0.783 0.9271 3092697 BCB02_000178 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L03 compound treatment -0.0064 -0.00601 -0.28 -0.0069 -0.00743 -0.18 -0.3225 -0.9791 3000972 BCB02_000179 O=c1cccc(/C=C/c2ccccc2)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L04 compound treatment 0.0206 0.021 0.96 0.0181 0.0176 0.43 0.9815 0.9334 3092698 BCB02_000180 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccco3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L05 compound treatment 0.0046 0.00498 0.23 0.0091 0.00857 0.21 0.3089 0.9989 3000973 BCB02_000181 O=c1cccc(o1)c2cccc3ccccc23 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L06 compound treatment 0.0116 0.012 0.55 0.0141 0.0136 0.33 0.6209 0.9705 3092699 BCB02_000182 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L07 compound treatment 0.0016 0.00198 0.09 0.0101 0.00957 0.23 0.2288 0.9161 3000974 BCB02_000183 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L08 compound treatment 0.0156 0.016 0.73 0.0101 0.00957 0.23 0.6818 0.8881 3092700 BCB02_000184 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(Br)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L09 compound treatment 0.0656 0.066 3.02 0.0669 0.0664 1.61 3.2797 0.9567 3092701 BCB02_000185 CCOC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L10 compound treatment 0.0386 0.039 1.79 0.0371 0.0366 0.89 1.8918 0.9481 3000975 BCB02_000186 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)C(C)C)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L11 compound treatment 0.0126 0.013 0.59 0.0181 0.0176 0.43 0.7221 0.9869 3092771 BCB02_000187 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccn2)c3ccccn3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L12 compound treatment 0.0256 0.026 1.19 0.0271 0.0266 0.65 1.2984 0.9588 3000976 BCB02_000188 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](C=C([C@@H]2c3ccccc3)C(=O)O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L13 compound treatment 0.0236 0.024 1.1 0.0171 0.0166 0.4 1.0616 0.9073 3092772 BCB02_000189 COC(=O)c1cccc(c1)[C@@H]2C/C(=C\C(=O)OC(C)C)/O[C@@H](O2)c3cccc(c3)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L14 compound treatment 0.0226 0.023 1.05 0.0231 0.0226 0.55 1.1323 0.9539 3092773 BCB02_000190 CC(C)[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L15 compound treatment 0.0116 0.012 0.55 1.0E-4 -4.32E-4 -0.01 0.3802 0.6934 3000977 BCB02_000191 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc(C#N)cc2)c3ccc(C#N)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L16 compound treatment 0.0286 0.029 1.33 0.0291 0.0286 0.69 1.43 0.9543 3092774 BCB02_000192 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L17 mock treatment 0.0076 0.00795 0.36 0.0091 0.00857 0.21 0.4052 0.9647 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L18 mock treatment 0.0076 0.00798 0.37 0.0091 0.00857 0.21 0.4062 0.9643 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L19 mock treatment 0.0026 0.00295 0.14 0.0071 0.00657 0.16 0.2087 0.9966 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L20 mock treatment 0.0036 0.00395 0.18 0.0061 0.00557 0.14 0.2239 0.9896 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L21 mock treatment 0.0046 0.00498 0.23 0.0051 0.00457 0.11 0.2401 0.945 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L22 mock treatment 0.0056 0.00598 0.27 0.0181 0.0176 0.43 0.4961 0.9771 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L23 mock treatment 0.0056 0.00598 0.27 0.0071 0.00657 0.16 0.307 0.9668 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 L24 mock treatment 0.0026 0.00298 0.14 0.0121 0.0116 0.28 0.2957 0.9452 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M01 compound treatment 0.0266 0.027 1.24 0.0201 0.0196 0.48 1.2104 0.9139 3000978 BCB02_000193 CC1(C)[C@H]2C[C@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M02 compound treatment 0.045 0.0454 2.08 0.0509 0.0504 1.22 2.3366 0.9681 3001047 BCB02_000194 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(c(OC)c4)c5ccc(OCc6ccccc6)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M03 compound treatment 0.0296 0.03 1.37 0.0301 0.0296 0.72 1.4796 0.9544 3092775 BCB02_000195 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M04 compound treatment -0.0104 -0.01 -0.46 -9.0E-4 -0.00143 -0.03 -0.3504 -0.7584 3001048 BCB02_000196 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M05 compound treatment 0.0136 0.014 0.64 0.0121 0.0116 0.28 0.6514 0.9319 3092776 BCB02_000197 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)[N+](=O)[O-])C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M06 compound treatment 0.0486 0.049 2.24 0.0571 0.0566 1.38 2.5599 0.9724 3001049 BCB02_000198 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M07 compound treatment 0.0356 0.036 1.65 0.0331 0.0326 0.79 1.7258 0.9435 3092777 BCB02_000199 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M08 compound treatment 0.0476 0.048 2.2 0.0501 0.0496 1.21 2.4072 0.9599 3092778 BCB02_000200 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(CC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M09 compound treatment 0.0276 0.028 1.28 0.0261 0.0256 0.62 1.346 0.9448 3001050 BCB02_000201 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M10 compound treatment 0.0866 0.087 3.99 0.0911 0.0906 2.2 4.3767 0.9608 3001168 BCB02_000202 CCOC(=O)C1=C(N([C@@H](CC1)c2ccccc2)S(=O)(=O)CC[Si](C)(C)C)C(=O)OCC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M11 compound treatment 0.0306 0.031 1.42 0.0321 0.0316 0.77 1.5465 0.9583 3092779 BCB02_000203 COc1ccc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M12 compound treatment 0.0796 0.08 3.67 0.0691 0.0686 1.67 3.7714 0.9364 3092780 BCB02_000204 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4cc(Cl)ccc4Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M13 compound treatment 0.0286 0.029 1.33 0.0331 0.0326 0.79 1.4988 0.9695 3001169 BCB02_000205 COc1ccc(NN2C3C(C=CC2C(O)C4=CC[C@H](CC4)C(=C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M14 compound treatment 0.0057 0.00602 0.28 0.007 0.00652 0.16 0.3074 0.9652 3092781 BCB02_000206 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M15 compound treatment 0.0166 0.017 0.78 0.0131 0.0126 0.31 0.7658 0.9168 3001170 BCB02_000207 COc1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M16 mock treatment -0.0053 -0.00498 -0.23 -0.006 -0.00648 -0.16 -0.2728 -0.9837 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M17 mock treatment -0.0023 -0.00198 -0.09 -0.0069 -0.00748 -0.18 -0.1927 -0.9482 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M18 mock treatment -0.0033 -0.00298 -0.14 1.0E-4 -4.32E-4 -0.01 -0.1039 -0.7593 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M19 mock treatment -3.0E-4 2.42E-5 0.0 0.0031 0.00252 0.06 0.0441 0.7198 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M20 mock treatment -0.0063 -0.00599 -0.27 -0.0069 -0.00748 -0.18 -0.3227 -0.9801 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M21 mock treatment -0.0063 -0.00598 -0.27 -0.0069 -0.00748 -0.18 -0.3224 -0.9802 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M22 mock treatment -0.0023 -0.00198 -0.09 0.0091 0.00857 0.21 0.0832 0.3664 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M23 mock treatment -0.0013 -9.76E-4 -0.04 -0.004 -0.00448 -0.11 -0.1087 -0.9227 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 M24 mock treatment -0.0043 -0.00399 -0.18 0.008 0.00752 0.18 0.0 1.0E-4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N01 compound treatment 0.0186 0.019 0.87 0.0251 0.0246 0.6 1.037 0.9833 3092782 BCB02_000208 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N02 compound treatment 0.0526 0.053 2.43 0.0671 0.0666 1.62 2.8616 0.9806 3092783 BCB02_000209 CCC[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N03 compound treatment 0.0086 0.00895 0.41 0.0021 0.00157 0.04 0.3173 0.7694 3001171 BCB02_000210 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N04 compound treatment 0.0097 0.01 0.46 0.008 0.00752 0.18 0.4543 0.9183 3092784 BCB02_000211 CCS[C@@H]1[C@@H](CC)N([C@H]([C@@H]1C(=O)O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N05 compound treatment 0.0416 0.042 1.92 0.0471 0.0466 1.13 2.161 0.9681 3001172 BCB02_000212 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N06 compound treatment 0.0027 0.00302 0.14 1.0E-4 -4.32E-4 -0.01 0.0906 0.6517 3092785 BCB02_000213 CCOC1=C2C(N(CC2C3C(C1)C(=O)N(C3=O)c4ccccc4)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N07 compound treatment 0.0057 0.00602 0.28 0.008 0.00752 0.18 0.3246 0.9799 3092786 BCB02_000214 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N08 compound treatment 0.0126 0.013 0.59 0.0191 0.0186 0.45 0.7393 0.9908 3001173 BCB02_000215 CCOC1=C2C(N(CC2n3n(C1)c(=O)n(c4ccccc4)c3=O)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N09 compound treatment 0.0246 0.025 1.14 0.0271 0.0266 0.65 1.2659 0.9634 3092787 BCB02_000216 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N10 compound treatment 0.0396 0.04 1.83 0.0481 0.0476 1.16 2.1134 0.9754 3001174 BCB02_000217 Cc1ccc(cc1)C2C3C(CN2S(=O)(=O)c4ccc(C)cc4)C5C(CC3=O)C(=O)N(C5=O)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N11 compound treatment 0.0216 0.022 1.01 0.0221 0.0216 0.52 1.0827 0.9538 3092788 BCB02_000218 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccc2C(F)(F)F)c3ccccc3C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N12 compound treatment 0.0057 0.00602 0.28 0.004 0.00352 0.09 0.2558 0.8846 3092789 BCB02_000219 CCN1C(=O)C2CC(=O)C3C(N(CC3C2C1=O)S(=O)(=O)c4ccc(C)cc4)c5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N13 compound treatment 0.0596 0.06 2.75 0.0551 0.0546 1.33 2.8822 0.9442 3001175 BCB02_000220 CON(C)C(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N14 compound treatment 0.0426 0.043 1.97 0.0361 0.0356 0.86 2.0043 0.9317 3092790 BCB02_000221 CC[C@@H]1[C@@H]2[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N15 compound treatment -0.0114 -0.011 -0.51 0.004 0.00352 0.09 -0.2977 -0.5795 3001176 BCB02_000222 CC(C)OC(=O)CC(=O)CC(O)c1ccc(cc1)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N16 mock treatment 0.0037 0.00402 0.18 -0.0069 -0.00748 -0.18 0.0018 0.0071 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N17 mock treatment -3.0E-4 2.42E-5 0.0 -0.0069 -0.00748 -0.18 -0.1279 -0.7028 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N18 mock treatment -0.0033 -0.00298 -0.14 -0.0019 -0.00248 -0.06 -0.1392 -0.9327 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N19 mock treatment -0.0053 -0.00498 -0.23 -0.004 -0.00448 -0.11 -0.2384 -0.9428 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N20 mock treatment 7.0E-4 0.00102 0.05 -0.008 -0.00848 -0.21 -0.1128 -0.5333 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N21 mock treatment -0.0063 -0.00599 -0.27 -0.0029 -0.00348 -0.08 -0.254 -0.8841 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N22 mock treatment -0.0033 -0.00298 -0.14 -0.0019 -0.00248 -0.06 -0.1392 -0.9327 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N23 mock treatment -0.0043 -0.00398 -0.18 -0.004 -0.00448 -0.11 -0.206 -0.9697 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 N24 mock treatment -0.0114 -0.011 -0.51 0.0101 0.00957 0.23 -0.1937 -0.3474 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O01 compound treatment 0.0386 0.039 1.79 0.0391 0.0386 0.94 1.9262 0.9548 3092791 BCB02_000223 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O02 compound treatment 0.0306 0.031 1.42 0.0371 0.0366 0.89 1.6324 0.9746 3001177 BCB02_000224 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccco3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O03 compound treatment 0.0606 0.061 2.8 0.0501 0.0496 1.21 2.8287 0.9293 3092792 BCB02_000225 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)c(OCc5ccccc5)c4)C(=O)N(C6CCCCC6)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O04 compound treatment 0.0416 0.042 1.92 0.0441 0.0436 1.06 2.1095 0.9605 3001178 BCB02_000226 CCOC(=O)C1=CC[C@H](N([C@@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O05 compound treatment 0.0206 0.021 0.96 0.0281 0.0276 0.67 1.1534 0.9845 3092860 BCB02_000227 COc1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O06 compound treatment 0.0226 0.023 1.05 0.0131 0.0126 0.31 0.9604 0.8762 3001179 BCB02_000228 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)CC[Si](C)(C)C)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O07 compound treatment 0.0326 0.033 1.51 0.0321 0.0316 0.77 1.6113 0.9507 3092861 BCB02_000229 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O08 compound treatment 0.0286 0.029 1.33 0.0251 0.0246 0.6 1.3612 0.935 3001245 BCB02_000230 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccn3C(=O)OC(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O09 compound treatment 0.0336 0.034 1.56 0.0311 0.0306 0.74 1.6265 0.9427 3092862 BCB02_000231 COc1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O10 compound treatment 0.0616 0.062 2.84 0.0601 0.0596 1.45 3.033 0.9511 3001246 BCB02_000232 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O11 compound treatment 0.0416 0.042 1.92 0.0371 0.0366 0.89 1.9891 0.9385 3092863 BCB02_000233 Cc1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C5CCCCC5)C3=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O12 compound treatment -3.0E-4 2.42E-5 0.0 1.0E-4 -4.82E-4 -0.01 -0.0075 -0.6374 3001247 BCB02_000234 CCOC(=O)C1=CCC(NC1)c2cc3ccccc3[nH]2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O13 compound treatment 0.0276 0.028 1.28 0.0371 0.0366 0.89 1.5351 0.984 3092864 BCB02_000235 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O14 compound treatment 0.0336 0.034 1.56 0.0381 0.0376 0.91 1.7469 0.9677 3001248 BCB02_000236 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3cc4ccccc4[nH]3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O15 compound treatment 0.0196 0.02 0.92 0.0291 0.0286 0.69 1.1382 0.9908 3092865 BCB02_000237 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O16 mock treatment 0.0037 0.00402 0.18 0.0091 0.00857 0.21 0.2778 0.9982 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O17 mock treatment 0.0027 0.00302 0.14 0.0111 0.0106 0.26 0.2798 0.9581 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O18 mock treatment 0.0017 0.00202 0.09 0.0031 0.00257 0.06 0.1098 0.9814 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O19 mock treatment 7.0E-4 0.00102 0.05 0.005 0.00452 0.11 0.1109 0.9282 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O20 mock treatment 7.0E-4 0.00102 0.05 0.004 0.00352 0.09 0.0937 0.9601 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O21 mock treatment 0.0156 0.016 0.73 0.006 0.00552 0.13 0.6122 0.8231 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O22 mock treatment 0.0047 0.00502 0.23 0.0101 0.00957 0.23 0.3274 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O23 mock treatment 0.0086 0.00898 0.41 0.001 5.18E-4 0.01 0.3002 0.7284 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 O24 mock treatment 7.0E-4 0.00102 0.05 0.0111 0.0106 0.26 0.2149 0.8227 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P01 compound treatment 0.0306 0.031 1.42 -0.0019 -0.00243 -0.06 0.9619 0.6771 3001249 BCB02_000238 CC(C)OC(=O)CC(=O)CC(O)c1cccc(c1)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P02 compound treatment 0.0107 0.0111 0.51 0.0151 0.0146 0.35 0.6089 0.9846 3092866 BCB02_000239 CC[C@@H]1[C@H]2[C@@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P03 compound treatment 0.0127 0.0131 0.6 0.0161 0.0156 0.38 0.6909 0.9756 3001250 BCB02_000240 CC(C)OC(=O)CC(=O)CC(O)c1cccc(C#N)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P04 compound treatment 0.0686 0.069 3.16 0.0731 0.0726 1.76 3.4835 0.962 3092867 BCB02_000241 CCOC(=O)C1=CC[C@H](N([C@H]1CC)S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P05 compound treatment 0.0286 0.029 1.33 0.0131 0.0126 0.31 1.1549 0.8477 3001251 BCB02_000242 CC(C)OC(=O)CC(=O)CC(O)c1ccc(C#N)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P06 compound treatment 0.0356 0.036 1.65 0.0461 0.0456 1.11 1.9493 0.9813 3092868 BCB02_000243 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P07 compound treatment 0.0206 0.021 0.96 0.0091 0.00857 0.21 0.8268 0.8409 3001252 BCB02_000244 COC(=O)C1=CCC(CC1)(C=C)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P08 compound treatment 0.0246 0.025 1.14 0.0361 0.0356 0.86 1.4207 0.9905 3092869 BCB02_000245 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P09 compound treatment 0.0186 0.019 0.87 0.007 0.00652 0.16 0.7267 0.8225 3001253 BCB02_000246 COC(=O)/C=C(/CC(O)c1cccc(Cl)c1)\OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P10 compound treatment 0.0216 0.022 1.01 0.0201 0.0196 0.48 1.0483 0.9414 3092870 BCB02_000247 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P11 compound treatment 0.0077 0.00802 0.37 0.0131 0.0126 0.31 0.4763 0.9957 3001254 BCB02_000248 OC(C/C(=C/C(=O)OCCF)/OCCF)c1cccc(Cl)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P12 compound treatment 0.0356 0.036 1.65 0.0291 0.0286 0.69 1.657 0.9262 3092871 BCB02_000249 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(Br)c2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCC=C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P13 compound treatment 0.0176 0.018 0.82 0.0151 0.0146 0.35 0.8326 0.929 3001255 BCB02_000250 CCO/C(=C\C(=O)OC)/CC(O)c1cccc(Cl)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P14 compound treatment 0.0306 0.031 1.42 0.0251 0.0246 0.6 1.4261 0.926 3092774 BCB02_000251 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P15 compound treatment 0.0097 0.01 0.46 0.001 5.18E-4 0.01 0.3339 0.7262 3092872 BCB02_000252 FCCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P16 mock treatment 0.0106 0.011 0.5 0.0091 0.00852 0.21 0.5016 0.9233 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P17 mock treatment 0.0076 0.00798 0.37 0.006 0.00552 0.13 0.3538 0.9072 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P18 mock treatment 0.0116 0.012 0.55 0.005 0.00452 0.11 0.4653 0.8323 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P19 mock treatment 0.0216 0.022 1.01 0.0021 0.00152 0.04 0.738 0.7325 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P20 mock treatment 0.0147 0.0151 0.69 0.0031 0.00252 0.06 0.5314 0.7668 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P21 mock treatment 0.0117 0.0121 0.55 0.004 0.00352 0.09 0.4513 0.8069 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P22 mock treatment 0.0057 0.00602 0.28 0.0191 0.0186 0.45 0.5146 0.9722 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P23 mock treatment 0.0146 0.015 0.69 0.0291 0.0286 0.69 0.9761 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2088 P24 mock treatment 0.0276 0.028 1.28 0.0211 0.0206 0.5 1.2601 0.9158 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A01 compound treatment 0.1398 0.139 6.38 0.1265 0.126 3.08 6.6861 0.944 3186889 PK04_093001 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A02 compound treatment 0.0146 0.0139 0.64 0.0394 0.0394 0.96 1.1289 0.9806 3067555 PK04_093002 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A03 compound treatment -0.0104 -0.0111 -0.51 -0.0076 -0.0076 -0.18 -0.4896 -0.9063 3186890 PK04_093003 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A04 compound treatment 0.0176 0.0169 0.78 0.0024 0.00239 0.06 0.5901 0.7579 3186891 PK04_093004 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A05 compound treatment 0.0076 0.00693 0.32 0.0204 0.0204 0.5 0.5753 0.9769 3067558 PK04_093005 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A06 compound treatment 0.0286 0.0279 1.28 0.0244 0.0244 0.59 1.325 0.9388 3186892 PK04_093006 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A07 compound treatment 0.0498 0.0491 2.25 0.0214 0.0214 0.52 1.9608 0.8481 3067559 PK04_093007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A08 compound treatment 0.0226 0.0219 1.01 0.0034 0.00339 0.08 0.7694 0.7625 3186893 PK04_093008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A09 compound treatment 0.0116 0.0109 0.5 0.0084 0.00844 0.21 0.4995 0.9223 3186894 PK04_093009 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A10 compound treatment 0.0226 0.0219 1.01 0.0414 0.0414 1.01 1.4227 1.0 3067560 PK04_093010 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A11 compound treatment -0.0234 -0.0241 -1.1 -0.0156 -0.0156 -0.38 -1.0489 -0.8986 3186895 PK04_093011 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A12 compound treatment 0.0296 0.0289 1.33 0.0424 0.0424 1.03 1.6669 0.9922 3186896 PK04_093012 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A13 mock treatment 0.0036 0.00293 0.13 0.0044 0.00439 0.11 0.1705 0.9935 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A14 mock treatment 0.0056 0.00493 0.23 0.0044 0.0044 0.11 0.2355 0.9417 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A15 compound treatment 0.0258 0.0251 1.15 0.0495 0.0495 1.2 1.6657 0.9998 3067562 PK04_093013 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A16 compound treatment 0.0126 0.0119 0.55 0.0394 0.0394 0.96 1.0641 0.9647 3186897 PK04_093014 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A17 compound treatment 0.0146 0.0139 0.64 0.0044 0.00439 0.11 0.5272 0.814 3067564 PK04_093015 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A18 compound treatment 0.0146 0.0139 0.64 0.0114 0.0114 0.28 0.6475 0.9301 3186898 PK04_093016 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A19 compound treatment 0.0586 0.0579 2.66 0.0895 0.0895 2.18 3.417 0.9951 3186899 PK04_093017 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A20 compound treatment 0.0616 0.0609 2.79 0.0665 0.0665 1.62 3.1189 0.9662 3067604 PK04_093018 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A21 compound treatment 0.0768 0.0761 3.49 0.0795 0.0795 1.93 3.8352 0.9611 3186900 PK04_093019 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A22 compound treatment 0.0146 0.0139 0.64 0.0274 0.0274 0.67 0.9226 0.9998 3067607 PK04_093020 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A23 compound treatment 0.0216 0.0209 0.96 0.0044 0.0044 0.11 0.7543 0.7811 3186901 PK04_093021 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 A24 compound treatment 0.0626 0.0619 2.84 0.0464 0.0464 1.13 2.8057 0.9182 3186902 PK04_093022 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B01 compound treatment 0.0126 0.0119 0.55 0.0225 0.0225 0.55 0.7735 1.0 3067612 PK04_093023 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B02 compound treatment 0.0256 0.0249 1.14 0.0344 0.0344 0.84 1.3996 0.9882 3186903 PK04_093024 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B03 compound treatment 0.0858 0.0851 3.9 0.0695 0.0695 1.69 3.9551 0.9298 3067614 PK04_093025 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B04 compound treatment -0.0134 -0.0141 -0.65 -0.0226 -0.0226 -0.55 -0.845 -0.9968 3186904 PK04_093026 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B05 compound treatment 0.0378 0.0371 1.7 0.0244 0.0244 0.59 1.6233 0.9004 3186905 PK04_093027 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B06 compound treatment -4.0E-4 -0.00107 -0.05 -0.0056 -0.00565 -0.14 -0.1318 -0.9039 3068180 PK04_093028 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B07 compound treatment 0.0476 0.0469 2.15 0.0394 0.0394 0.96 2.199 0.9335 3186906 PK04_093029 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B08 compound treatment 0.0368 0.0361 1.66 0.0535 0.0535 1.3 2.0912 0.9928 3186992 PK04_093030 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B09 compound treatment 0.0358 0.0351 1.61 0.0405 0.0405 0.98 1.8353 0.9721 3068181 PK04_093031 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B10 compound treatment 0.0116 0.0109 0.5 0.0224 0.0224 0.54 0.7394 0.9991 3186993 PK04_093032 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B11 compound treatment 0.0828 0.0821 3.77 0.1005 0.1 2.44 4.3908 0.9781 3068182 PK04_093033 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B12 compound treatment 0.0478 0.0471 2.16 0.0485 0.0485 1.18 2.3619 0.9594 3186994 PK04_093034 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B13 mock treatment 0.0106 0.00993 0.46 4.0E-4 3.92E-4 0.01 0.3287 0.7217 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B14 mock treatment 0.0126 0.0119 0.55 0.0024 0.00244 0.06 0.4288 0.7793 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B15 compound treatment 0.0196 0.0189 0.87 0.0084 0.00839 0.2 0.7581 0.8501 3068183 PK04_093035 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B16 compound treatment 0.0106 0.00993 0.46 0.0054 0.00539 0.13 0.4147 0.8751 3186995 PK04_093036 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B17 compound treatment 0.1448 0.144 6.61 0.1675 0.167 4.07 7.5532 0.9729 3186996 PK04_093037 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B18 compound treatment 0.0426 0.0419 1.92 0.0174 0.0174 0.42 1.6586 0.8425 3068184 PK04_093038 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B19 compound treatment 0.0426 0.0419 1.92 0.0265 0.0265 0.64 1.815 0.8951 3186997 PK04_093039 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B20 compound treatment 0.0218 0.0211 0.97 0.0395 0.0395 0.96 1.3641 1.0 3186998 PK04_093040 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B21 compound treatment 0.0948 0.0941 4.32 0.1365 0.136 3.32 5.3989 0.9916 3068185 PK04_093041 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B22 compound treatment 0.0046 0.00391 0.18 0.0034 0.00339 0.08 0.1851 0.9379 3186999 PK04_093042 CN(C)C(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B23 compound treatment 0.0286 0.0279 1.28 0.0154 0.0154 0.37 1.1702 0.8771 3068186 PK04_093043 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 B24 compound treatment 0.0378 0.0371 1.7 0.0545 0.0545 1.32 2.1408 0.9923 3187000 PK04_093044 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C01 compound treatment -0.0144 -0.0151 -0.69 0.0264 0.0264 0.64 -0.0349 -0.037 3187001 PK04_093045 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C02 compound treatment -0.0034 -0.00409 -0.19 -0.0116 -0.0116 -0.28 -0.3322 -0.9803 3068187 PK04_093046 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C03 compound treatment 0.0036 0.00293 0.13 4.0E-4 3.92E-4 0.01 0.1017 0.7553 3187002 PK04_093047 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C04 compound treatment 0.0016 9.09E-4 0.04 -0.0076 -0.0076 -0.18 -0.1012 -0.5341 3068188 PK04_093048 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C05 compound treatment 0.0146 0.0139 0.64 0.0104 0.0104 0.25 0.6303 0.9176 3187003 PK04_093049 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C06 compound treatment 0.0256 0.0249 1.14 0.0304 0.0304 0.74 1.3309 0.9777 3187004 PK04_093050 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C07 compound treatment 0.0066 0.00591 0.27 -0.0016 -0.0016 -0.04 0.1641 0.5996 3068189 PK04_093051 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C08 compound treatment -0.0184 -0.0191 -0.87 -0.0196 -0.0196 -0.48 -0.9555 -0.9593 3187005 PK04_093052 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C09 compound treatment -0.0374 -0.0381 -1.75 -0.0316 -0.0316 -0.77 -1.7779 -0.9321 3187006 PK04_093053 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C10 compound treatment 0.0026 0.00193 0.09 0.0124 0.0124 0.3 0.2756 0.8777 3068190 PK04_093054 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C11 mock treatment -0.0054 -0.00607 -0.28 -0.0106 -0.0106 -0.26 -0.3792 -0.9993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C12 mock treatment 0.0106 0.00993 0.46 -0.0116 -0.0116 -0.28 0.1224 0.2284 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C13 compound treatment 0.0526 0.0519 2.38 0.0534 0.0534 1.3 2.6018 0.9593 3187007 PK04_093055 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C14 compound treatment -0.0084 -0.00907 -0.42 -0.0076 -0.0076 -0.18 -0.4248 -0.9333 3068191 PK04_093056 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C15 mock treatment -0.0014 -0.00207 -0.09 -0.0056 -0.00556 -0.14 -0.1627 -0.9851 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C16 mock treatment -0.0124 -0.0131 -0.6 0.0054 0.0054 0.13 -0.3309 -0.5394 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C17 compound treatment 0.1448 0.144 6.61 0.1455 0.145 3.54 7.1749 0.9571 3187008 PK04_093057 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C18 compound treatment -0.0134 -0.0141 -0.65 -0.0036 -0.00361 -0.09 -0.5183 -0.7959 3068193 PK04_093058 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C19 compound treatment 0.0236 0.0229 1.05 0.0325 0.0325 0.79 1.3021 0.9901 3187009 PK04_093059 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C20 compound treatment -0.0194 -0.0201 -0.92 -0.0156 -0.0156 -0.38 -0.9192 -0.9233 3187010 PK04_093060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C21 compound treatment 0.0206 0.0199 0.91 0.0284 0.0284 0.69 1.1344 0.9904 3068197 PK04_093061 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C22 compound treatment -0.0034 -0.00409 -0.19 -0.0066 -0.0066 -0.16 -0.2461 -0.997 3187011 PK04_093062 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C23 compound treatment -0.0064 -0.00707 -0.32 -0.0076 -0.00756 -0.18 -0.3592 -0.9638 3068199 PK04_093063 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 C24 compound treatment 0.0046 0.00391 0.18 -0.0136 -0.0136 -0.33 -0.1072 -0.2849 3187012 PK04_093064 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCCCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D01 compound treatment 0.0236 0.0229 1.05 0.0255 0.0255 0.62 1.1818 0.9682 3187091 PK04_093065 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D02 compound treatment -0.0114 -0.0121 -0.55 -0.0076 -0.00761 -0.18 -0.5222 -0.8948 3068202 PK04_093066 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D03 compound treatment 0.0276 0.0269 1.23 0.0265 0.0265 0.64 1.3287 0.954 3187092 PK04_093067 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D04 compound treatment 0.0688 0.0681 3.12 0.0755 0.0755 1.84 3.5071 0.9679 3187093 PK04_093068 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D05 compound treatment 0.0658 0.0651 2.99 0.0765 0.0765 1.86 3.427 0.974 3068220 PK04_093069 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D06 compound treatment 0.0608 0.0601 2.76 0.0605 0.0605 1.47 2.9898 0.9567 3187094 PK04_093070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D07 compound treatment 0.0056 0.00493 0.23 -0.0016 -0.00161 -0.04 0.1322 0.5762 3068223 PK04_093071 COC(=O)[C@H]1COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D08 compound treatment 0.0166 0.0159 0.73 0.0204 0.0204 0.5 0.8671 0.9822 3187095 PK04_093072 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D09 compound treatment 0.1688 0.168 7.71 0.1645 0.164 4.0 8.2798 0.9533 3068225 PK04_093073 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D10 compound treatment 0.0016 9.29E-4 0.04 -0.0016 -0.0016 -0.04 0.0027 0.046 3187096 PK04_093074 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D11 mock treatment 0.0066 0.00593 0.27 0.0105 0.0105 0.26 0.3726 0.9995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D12 mock treatment -0.0034 -0.00409 -0.19 0.0055 0.00544 0.13 -0.0391 -0.1703 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D13 compound treatment 0.0758 0.0751 3.45 0.0695 0.0695 1.69 3.6309 0.9462 3187097 PK04_093075 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D14 compound treatment 0.0236 0.0229 1.05 0.0374 0.0374 0.91 1.3864 0.9974 3068228 PK04_093076 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D15 mock treatment -0.0014 -0.00209 -0.1 0.0024 0.0024 0.06 -0.0265 -0.2361 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D16 mock treatment 0.0056 0.00493 0.23 0.0094 0.00939 0.23 0.3213 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D17 compound treatment 0.0026 0.00193 0.09 0.0064 0.00639 0.16 0.1725 0.9643 3187098 PK04_093077 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D18 compound treatment -0.0024 -0.00307 -0.14 0.0064 0.00639 0.16 0.0103 0.0492 3187099 PK04_093078 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D19 compound treatment 0.0276 0.0269 1.23 0.0344 0.0344 0.84 1.4645 0.982 3068229 PK04_093079 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D20 compound treatment -0.0094 -0.0101 -0.46 -0.0166 -0.0166 -0.4 -0.6121 -0.9978 3187100 PK04_093080 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D21 compound treatment 0.0186 0.0179 0.82 0.0565 0.0565 1.37 1.5526 0.9699 3068232 PK04_093081 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D22 compound treatment 0.0086 0.00793 0.36 0.0024 0.0024 0.06 0.2984 0.8103 3187101 PK04_093082 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D23 compound treatment 0.0216 0.0209 0.96 0.0284 0.0284 0.69 1.1668 0.9869 3187102 PK04_093083 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 D24 compound treatment 0.0046 0.00391 0.18 0.0145 0.0145 0.35 0.3759 0.9509 3068234 PK04_093084 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E01 mock treatment 0.0176 0.0169 0.78 0.0134 0.0134 0.33 0.7792 0.9256 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E02 mock treatment 0.0336 0.0329 1.51 0.0175 0.0175 0.43 1.3685 0.8723 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E03 compound treatment 0.0276 0.0269 1.23 0.0174 0.0174 0.42 1.1722 0.8981 3187103 PK04_093085 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E04 compound treatment 0.0928 0.0921 4.22 0.0675 0.0675 1.64 4.1477 0.9152 3187104 PK04_093086 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E05 compound treatment 0.0076 0.00693 0.32 0.0125 0.0125 0.3 0.4395 0.9997 3068237 PK04_093087 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E06 compound treatment 0.0066 0.00593 0.27 0.0194 0.0194 0.47 0.5257 0.9658 3187105 PK04_093088 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E07 compound treatment 0.0588 0.0581 2.67 0.0595 0.0595 1.45 2.9077 0.9588 3068240 PK04_093089 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E08 compound treatment 0.0798 0.0791 3.63 0.0815 0.0815 1.98 3.9669 0.9595 3187106 PK04_093090 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E09 mock treatment 0.0066 0.00593 0.27 -0.0076 -0.0076 -0.18 0.0616 0.1874 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E10 mock treatment 0.0086 0.00793 0.36 -0.0066 -0.00665 -0.16 0.1428 0.3589 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E11 compound treatment -0.0054 -0.00609 -0.28 0.0135 0.0135 0.33 0.0345 0.08 3068242 PK04_093091 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E12 compound treatment 0.0216 0.0209 0.96 0.0284 0.0284 0.69 1.1668 0.9869 3187107 PK04_093092 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E13 compound treatment 0.0678 0.0671 3.08 0.0535 0.0535 1.3 3.0964 0.9266 3068264 PK04_093093 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E14 compound treatment 6.0E-4 -7.06E-5 0.0 4.0E-4 3.92E-4 0.01 0.0044 0.4417 3187108 PK04_093094 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E15 compound treatment 0.1098 0.109 5.0 0.0915 0.0915 2.22 5.1116 0.9334 3187109 PK04_093095 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E16 compound treatment 0.0166 0.0159 0.73 0.0304 0.0304 0.74 1.039 1.0 3068267 PK04_093096 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E17 mock treatment -0.0014 -0.00209 -0.1 0.0084 0.00839 0.2 0.0765 0.3393 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E18 mock treatment 0.0026 0.00193 0.09 0.0014 0.00139 0.03 0.0865 0.913 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E19 compound treatment 6.0E-4 -9.06E-5 0.0 0.0075 0.00744 0.18 0.125 0.6907 3187110 PK04_093097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E20 compound treatment -0.0074 -0.00807 -0.37 -0.0016 -0.00161 -0.04 -0.2893 -0.7775 3187111 PK04_093098 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E21 compound treatment 0.0146 0.0139 0.64 0.0284 0.0284 0.69 0.9398 0.9992 3068269 PK04_093099 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E22 compound treatment -0.0054 -0.00607 -0.28 -0.0126 -0.0126 -0.31 -0.4136 -0.9988 3187184 PK04_093100 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E23 compound treatment 6.0E-4 -9.06E-5 0.0 0.0044 0.0044 0.11 0.0727 0.6791 3068272 PK04_093101 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 E24 compound treatment 0.1128 0.112 5.14 0.1135 0.113 2.76 5.5871 0.9574 3187185 PK04_093102 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F01 mock treatment -0.0044 -0.00507 -0.23 -0.0026 -0.00261 -0.06 -0.2093 -0.8683 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F02 mock treatment -0.0054 -0.00607 -0.28 -0.0126 -0.0126 -0.31 -0.4136 -0.9988 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F03 compound treatment 0.0448 0.0441 2.02 0.0445 0.0445 1.08 2.1959 0.957 3068274 PK04_093103 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F04 compound treatment 0.0186 0.0179 0.82 0.0144 0.0144 0.35 0.8288 0.9275 3187186 PK04_093104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F05 compound treatment 0.0566 0.0559 2.56 0.0505 0.0505 1.23 2.6816 0.9431 3068276 PK04_093105 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F06 compound treatment 0.0536 0.0529 2.43 0.0454 0.0454 1.1 2.4967 0.9364 3187187 PK04_093106 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F07 compound treatment 0.0236 0.0229 1.05 0.0184 0.0184 0.45 1.0597 0.9274 3187188 PK04_093107 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F08 compound treatment -0.0164 -0.0171 -0.78 -0.0296 -0.0296 -0.72 -1.0626 -0.9991 3068278 PK04_093108 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F09 mock treatment -0.0124 -0.0131 -0.6 -0.0026 -0.00261 -0.06 -0.4687 -0.7776 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F10 mock treatment -0.0054 -0.00609 -0.28 -0.0186 -0.0186 -0.45 -0.5174 -0.9731 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F11 compound treatment 0.0476 0.0469 2.15 0.0455 0.0455 1.11 2.3038 0.9521 3187189 PK04_093109 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F12 compound treatment -0.0144 -0.0151 -0.69 -0.0146 -0.0146 -0.36 -0.7398 -0.9521 3068280 PK04_093110 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F13 compound treatment 0.1318 0.131 6.01 0.1265 0.126 3.08 6.4267 0.9515 3187190 PK04_093111 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F14 compound treatment 0.0276 0.0269 1.23 0.0214 0.0214 0.52 1.241 0.9261 3187191 PK04_093112 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F15 compound treatment 0.0678 0.0671 3.08 0.0725 0.0725 1.76 3.4231 0.965 3068282 PK04_093113 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F16 compound treatment 0.0406 0.0399 1.83 0.0525 0.0525 1.28 2.1972 0.9844 3187192 PK04_093114 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F17 mock treatment -0.0094 -0.0101 -0.46 -0.0126 -0.0126 -0.31 -0.544 -0.98 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F18 mock treatment -0.0104 -0.0111 -0.51 -0.0016 -0.0016 -0.04 -0.3865 -0.759 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F19 compound treatment 0.0488 0.0481 2.21 0.0405 0.0405 0.98 2.2568 0.9338 3187193 PK04_093115 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F20 compound treatment -0.0014 -0.00207 -0.09 -0.0106 -0.0106 -0.26 -0.2495 -0.9078 3068312 PK04_093116 NC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F21 compound treatment 0.0948 0.0941 4.32 0.1155 0.115 2.81 5.0379 0.9783 3068314 PK04_093117 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F22 compound treatment -0.0094 -0.0101 -0.46 0.0024 0.0024 0.06 -0.2859 -0.613 3187194 PK04_093118 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F23 compound treatment 0.072 0.0713 3.27 0.068 0.068 1.65 3.4819 0.95 3187195 PK04_093119 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 F24 compound treatment -0.0174 -0.0181 -0.83 0.0024 0.00235 0.06 -0.5455 -0.6568 3068317 PK04_093120 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G01 compound treatment -0.0064 -0.00709 -0.33 -0.0036 -0.00361 -0.09 -0.292 -0.8669 3187196 PK04_093121 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G02 compound treatment -0.0054 -0.00609 -0.28 -6.0E-4 -5.98E-4 -0.01 -0.2078 -0.7429 3068319 PK04_093122 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCCCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G03 mock treatment -0.0094 -0.0101 -0.46 0.0024 0.0024 0.06 -0.2859 -0.613 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G04 mock treatment 0.0046 0.00393 0.18 -0.0046 -0.0046 -0.11 0.0483 0.228 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G05 compound treatment 0.0436 0.0429 1.97 0.0415 0.0415 1.01 2.1054 0.9518 3187197 PK04_093123 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G06 compound treatment 0.0348 0.0341 1.57 0.0435 0.0435 1.06 1.8544 0.9818 3187198 PK04_093124 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G07 compound treatment 0.0876 0.0869 3.99 0.0784 0.0784 1.91 4.1665 0.943 3068323 PK04_093125 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G08 compound treatment 0.0096 0.00893 0.41 0.0034 0.00339 0.08 0.3478 0.8328 3187199 PK04_093126 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G09 compound treatment 0.0076 0.00693 0.32 0.0164 0.0164 0.4 0.5065 0.9937 3068325 PK04_093127 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G10 compound treatment 0.0016 9.29E-4 0.04 0.0055 0.00544 0.13 0.1237 0.8898 3187200 PK04_093128 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G11 compound treatment 0.0436 0.0429 1.97 0.0474 0.0474 1.15 2.2068 0.9675 3187201 PK04_093129 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G12 compound treatment 0.0308 0.0301 1.38 0.0395 0.0395 0.96 1.6559 0.9842 3068327 PK04_093130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G13 compound treatment 0.0868 0.0861 3.95 0.0725 0.0725 1.76 4.0391 0.9339 3187202 PK04_093131 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G14 compound treatment -0.0044 -0.00507 -0.23 -0.0046 -0.00465 -0.11 -0.2443 -0.9451 3187203 PK04_093132 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G15 compound treatment 0.0026 0.00191 0.09 -0.0016 -0.0016 -0.04 0.0344 0.3594 3068330 PK04_093133 COC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G16 compound treatment 0.0076 0.00693 0.32 0.0084 0.00839 0.2 0.369 0.9771 3068332 PK04_093134 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G17 compound treatment 0.0738 0.0731 3.35 0.0715 0.0715 1.74 3.6004 0.9532 3187278 PK04_093135 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G18 compound treatment 0.0016 9.29E-4 0.04 0.0014 0.00139 0.03 0.0541 0.9935 3187279 PK04_093136 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G19 mock treatment 0.0066 0.00591 0.27 -0.0036 -0.0036 -0.09 0.1297 0.4556 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G20 mock treatment -0.0024 -0.00309 -0.14 0.0034 0.0034 0.08 -0.0417 -0.2543 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G21 compound treatment 0.0056 0.00493 0.23 0.0034 0.0034 0.08 0.2183 0.907 3187280 PK04_093137 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G22 compound treatment 0.0176 0.0169 0.78 0.0114 0.0114 0.28 0.7448 0.9036 3068361 PK04_093138 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G23 compound treatment 0.0826 0.0819 3.76 0.0905 0.0905 2.2 4.2124 0.9675 3187281 PK04_093139 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 G24 compound treatment 0.0046 0.00393 0.18 0.0254 0.0254 0.62 0.564 0.8769 3187282 PK04_093140 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H01 compound treatment 0.0438 0.0431 1.98 0.0355 0.0355 0.86 2.0087 0.9309 3068365 PK04_093141 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H02 compound treatment 0.0808 0.0801 3.67 0.0815 0.0815 1.98 3.9993 0.958 3187283 PK04_093142 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H03 mock treatment 0.0026 0.00191 0.09 0.0014 0.00144 0.04 0.0867 0.9193 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H04 mock treatment 0.0046 0.00393 0.18 0.0034 0.0034 0.08 0.1859 0.9376 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H05 compound treatment 0.0888 0.0881 4.04 0.0795 0.0795 1.93 4.2243 0.943 3068368 PK04_093143 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H06 compound treatment 0.0066 0.00593 0.27 0.0064 0.00639 0.16 0.3022 0.9648 3187284 PK04_093144 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H07 compound treatment 0.0518 0.0511 2.34 0.0475 0.0475 1.15 2.4744 0.9468 3187285 PK04_093145 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H08 compound treatment 0.0106 0.00993 0.46 4.0E-4 3.92E-4 0.01 0.3287 0.7217 3068370 PK04_093146 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H09 compound treatment 0.0548 0.0541 2.48 0.0505 0.0505 1.23 2.6233 0.9473 3187286 PK04_093147 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H10 compound treatment 0.0276 0.0269 1.23 0.0394 0.0394 0.96 1.5505 0.9921 3187287 PK04_093148 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H11 compound treatment 0.0328 0.0321 1.47 0.0344 0.0344 0.84 1.6331 0.964 3068373 PK04_093149 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H12 compound treatment 0.0086 0.00793 0.36 0.0095 0.00944 0.23 0.4194 0.9754 3187288 PK04_093150 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H13 compound treatment 0.0618 0.0611 2.8 0.0454 0.0454 1.1 2.7626 0.917 3187289 PK04_093151 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H14 compound treatment 0.0176 0.0169 0.78 0.0304 0.0304 0.74 1.0715 0.9997 3068375 PK04_093152 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H15 compound treatment 0.0286 0.0279 1.28 0.0204 0.0204 0.5 1.2562 0.9147 3187290 PK04_093153 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H16 compound treatment 0.0336 0.0329 1.51 0.0404 0.0404 0.98 1.7622 0.9783 3187291 PK04_093154 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H17 compound treatment 0.0848 0.0841 3.86 0.0835 0.0835 2.03 4.1634 0.955 3068378 PK04_093155 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H18 compound treatment -0.0014 -0.00209 -0.1 0.0024 0.00244 0.06 -0.0258 -0.2289 3187292 PK04_093156 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H19 mock treatment 0.0066 0.00593 0.27 0.0034 0.00339 0.08 0.2506 0.8819 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H20 mock treatment 0.0056 0.00493 0.23 -0.0016 -0.0016 -0.04 0.1324 0.5771 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H21 compound treatment 0.052 0.0513 2.35 0.0605 0.0605 1.47 2.7044 0.9744 3187293 PK04_093157 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H22 compound treatment 0.0056 0.00493 0.23 -6.0E-4 -6.08E-4 -0.01 0.1494 0.6594 3068380 PK04_093158 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H23 compound treatment 0.0208 0.0201 0.92 0.0485 0.0485 1.18 1.4864 0.9927 3068402 PK04_093159 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 H24 compound treatment 0.0486 0.0479 2.2 0.0314 0.0314 0.76 2.0938 0.8999 3187294 PK04_093160 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I01 compound treatment 0.0896 0.0889 4.08 0.0645 0.0645 1.57 3.9924 0.9138 3068406 PK04_093161 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I02 compound treatment -0.0114 -0.0121 -0.55 0.0064 0.00639 0.16 -0.2815 -0.4896 3187295 PK04_093162 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I03 compound treatment 0.0046 0.00391 0.18 -0.0026 -0.0026 -0.06 0.0821 0.4319 3068409 PK04_093163 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I04 compound treatment -0.0194 -0.0201 -0.92 -0.0256 -0.0256 -0.62 -1.0911 -0.9819 3187296 PK04_093164 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I05 mock treatment -0.0144 -0.0151 -0.69 -0.0136 -0.0136 -0.33 -0.7226 -0.9431 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I06 mock treatment -0.0134 -0.0141 -0.65 -0.0136 -0.0136 -0.33 -0.6902 -0.9519 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I07 compound treatment -0.0164 -0.0171 -0.78 0.0014 0.00139 0.03 -0.5296 -0.6759 3187297 PK04_093165 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I08 compound treatment -0.0154 -0.0161 -0.74 -0.0136 -0.0136 -0.33 -0.7551 -0.9347 3068413 PK04_093166 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I09 compound treatment 0.0406 0.0399 1.83 0.0294 0.0294 0.71 1.8001 0.9158 3187298 PK04_093167 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I10 compound treatment -0.0374 -0.0381 -1.75 -0.0346 -0.0346 -0.84 -1.8295 -0.944 3187366 PK04_093168 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I11 compound treatment 0.0076 0.00693 0.32 0.0045 0.00444 0.11 0.3011 0.897 3068416 PK04_093169 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I12 compound treatment 0.0056 0.00493 0.23 0.0344 0.0344 0.84 0.7511 0.8671 3187367 PK04_093170 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I13 compound treatment -0.0094 -0.0101 -0.46 -0.0066 -0.00661 -0.16 -0.4402 -0.9002 3068419 PK04_093171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I14 compound treatment -0.0174 -0.0181 -0.83 -0.0216 -0.0216 -0.53 -0.9575 -0.9758 3187368 PK04_093172 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I15 compound treatment -0.0164 -0.0171 -0.78 -0.0166 -0.0166 -0.4 -0.8391 -0.9526 3068421 PK04_093173 COC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I16 compound treatment -0.0394 -0.0401 -1.84 -0.0316 -0.0316 -0.77 -1.8428 -0.9252 3187369 PK04_093174 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I17 compound treatment -0.0114 -0.0121 -0.55 -0.0286 -0.0286 -0.7 -0.8833 -0.9936 3068423 PK04_093175 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I18 compound treatment -0.0114 -0.0121 -0.55 -0.0246 -0.0246 -0.6 -0.8145 -0.9992 3187370 PK04_093176 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I19 compound treatment -0.0214 -0.0221 -1.01 -0.0266 -0.0266 -0.65 -1.1731 -0.9766 3187371 PK04_093177 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I20 compound treatment -0.0194 -0.0201 -0.92 -0.0226 -0.0226 -0.55 -1.0395 -0.9697 3068425 PK04_093178 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I21 mock treatment -0.0134 -0.0141 -0.65 -0.0286 -0.0286 -0.7 -0.9481 -0.9993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I22 mock treatment -0.0164 -0.0171 -0.78 -0.0136 -0.0136 -0.33 -0.7875 -0.9266 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I23 compound treatment -0.0064 -0.00709 -0.33 -0.0066 -0.0066 -0.16 -0.3434 -0.947 3187372 PK04_093179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 I24 compound treatment -0.0454 -0.0461 -2.11 -0.0456 -0.0456 -1.11 -2.278 -0.9547 3068456 PK04_093180 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J01 compound treatment 0.0628 0.0621 2.85 0.0725 0.0725 1.76 3.2609 0.9734 3187373 PK04_093181 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J02 compound treatment 0.0558 0.0551 2.53 0.0715 0.0715 1.74 3.0168 0.9833 3187374 PK04_093182 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J03 compound treatment 0.0878 0.0871 4.0 0.0715 0.0715 1.74 4.0544 0.9305 3068460 PK04_093183 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J04 compound treatment 0.0036 0.00291 0.13 -0.0036 -0.0036 -0.09 0.0325 0.2035 3187375 PK04_093184 COCCCNC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J05 mock treatment 0.0046 0.00391 0.18 0.0064 0.0064 0.16 0.2368 0.9975 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J06 mock treatment 6.0E-4 -9.06E-5 0.0 0.0065 0.00644 0.16 0.1078 0.6881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J07 compound treatment 0.0758 0.0751 3.45 0.0915 0.0915 2.22 4.0091 0.9776 3187376 PK04_093185 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J08 compound treatment 0.0266 0.0259 1.19 0.0324 0.0324 0.79 1.3977 0.98 3068463 PK04_093186 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J09 compound treatment 0.0236 0.0229 1.05 0.0274 0.0274 0.67 1.2144 0.9757 3187377 PK04_093187 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J10 compound treatment 6.0E-4 -9.06E-5 0.0 0.0034 0.0034 0.08 0.0555 0.6707 3068465 PK04_093188 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J11 compound treatment 0.094 0.0933 4.28 0.1305 0.13 3.17 5.2698 0.9892 3187378 PK04_093189 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J12 compound treatment 6.0E-4 -9.06E-5 0.0 0.0044 0.0044 0.11 0.0727 0.6791 3068467 PK04_093190 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J13 compound treatment 0.0708 0.0701 3.22 0.0915 0.0915 2.22 3.847 0.9838 3187379 PK04_093191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J14 compound treatment 0.0588 0.0581 2.67 0.0575 0.0575 1.4 2.8733 0.9546 3187380 PK04_093192 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J15 compound treatment 0.0908 0.0901 4.13 0.1045 0.104 2.54 4.719 0.9727 3068470 PK04_093193 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J16 compound treatment -0.0244 -0.0251 -1.15 -0.0196 -0.0196 -0.48 -1.1501 -0.924 3187381 PK04_093194 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J17 compound treatment 0.0868 0.0861 3.95 0.0715 0.0715 1.74 4.0219 0.932 3187382 PK04_093195 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J18 compound treatment 0.1308 0.13 5.97 0.1315 0.132 3.2 6.4811 0.9573 3068473 PK04_093196 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J19 compound treatment 0.064 0.0633 2.9 0.0875 0.0875 2.13 3.5577 0.9883 3187383 PK04_093197 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J20 compound treatment 6.0E-4 -7.06E-5 0.0 0.0014 0.00144 0.04 0.0225 0.6391 3068475 PK04_093198 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J21 mock treatment 6.0E-4 -9.06E-5 0.0 0.0064 0.0064 0.16 0.1071 0.688 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J22 mock treatment -0.0114 -0.0121 -0.55 -0.0066 -0.0066 -0.16 -0.5048 -0.876 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J23 compound treatment 0.1088 0.108 4.96 0.089 0.089 2.16 5.0362 0.9309 3187384 PK04_093199 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 J24 compound treatment 0.0398 0.0391 1.79 0.0235 0.0235 0.57 1.6727 0.8883 3068477 PK04_093200 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K01 compound treatment 0.0046 0.00393 0.18 0.0094 0.00935 0.23 0.2882 0.9934 3187385 PK04_093201 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K02 compound treatment 0.1008 0.1 4.59 0.0975 0.0975 2.37 4.9229 0.9527 3187386 PK04_093202 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K03 compound treatment 0.0196 0.0189 0.87 0.0144 0.0144 0.35 0.8612 0.9202 3187447 PK04_093203 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K04 compound treatment -0.0014 -0.00207 -0.09 -0.0026 -0.00261 -0.06 -0.112 -0.9808 3068500 PK04_093204 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K05 compound treatment 0.0746 0.0739 3.39 0.0704 0.0704 1.71 3.6074 0.9499 3187448 PK04_093205 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K06 compound treatment 0.1048 0.104 4.77 0.0945 0.0945 2.3 5.001 0.9438 3187449 PK04_093206 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K07 mock treatment -0.0084 -0.00907 -0.42 0.0094 0.00935 0.23 -0.1333 -0.2813 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K08 mock treatment -4.0E-4 -0.00109 -0.05 -0.0026 -0.0026 -0.06 -0.08 -0.9933 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K09 compound treatment 0.0046 0.00393 0.18 0.0094 0.00939 0.23 0.2889 0.9931 3068503 PK04_093207 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K10 compound treatment -4.0E-4 -0.00109 -0.05 -6.0E-4 -5.98E-4 -0.01 -0.0458 -0.8761 3187450 PK04_093208 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K11 compound treatment 0.0678 0.0671 3.08 0.0655 0.0655 1.59 3.3027 0.9529 3068506 PK04_093209 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K12 compound treatment -4.0E-4 -0.00107 -0.05 -0.0026 -0.00261 -0.06 -0.0796 -0.992 3187451 PK04_093210 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K13 compound treatment 0.0026 0.00191 0.09 0.0185 0.0185 0.45 0.3798 0.8292 3187452 PK04_093211 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K14 compound treatment 0.0246 0.0239 1.1 0.0254 0.0254 0.62 1.2125 0.963 3068509 PK04_093212 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K15 mock treatment -0.0054 -0.00609 -0.28 -0.0076 -0.00756 -0.18 -0.3274 -0.9794 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K16 mock treatment -0.0064 -0.00709 -0.33 4.0E-4 4.02E-4 0.01 -0.223 -0.6856 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K17 compound treatment -0.0034 -0.00409 -0.19 -0.0036 -0.00356 -0.09 -0.1938 -0.9383 3187453 PK04_093213 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K18 compound treatment -0.0164 -0.0171 -0.78 -0.0156 -0.0156 -0.38 -0.8219 -0.9448 3187454 PK04_093214 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K19 compound treatment 0.0698 0.0691 3.17 0.0665 0.0665 1.62 3.3847 0.9512 3068511 PK04_093215 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K20 compound treatment -0.0154 -0.0161 -0.74 0.0014 0.00139 0.03 -0.4972 -0.6739 3187455 PK04_093216 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K21 compound treatment 6.0E-4 -9.06E-5 0.0 -0.0066 -0.0066 -0.16 -0.1164 -0.7252 3068513 PK04_093217 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K22 compound treatment -0.0124 -0.0131 -0.6 -0.0126 -0.0126 -0.31 -0.6406 -0.9515 3187456 PK04_093218 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K23 mock treatment -0.0064 -0.00707 -0.32 -0.0066 -0.00656 -0.16 -0.342 -0.9466 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 K24 mock treatment -0.0074 -0.00807 -0.37 -0.0056 -0.00561 -0.14 -0.3581 -0.908 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L01 compound treatment 0.0086 0.00793 0.36 0.0665 0.0665 1.62 1.4003 0.845 3187457 PK04_093219 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L02 compound treatment 0.151 0.15 6.89 0.104 0.104 2.53 6.6624 0.9074 3068516 PK04_093220 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L03 compound treatment 0.0288 0.0281 1.29 0.0565 0.0565 1.37 1.8834 0.9995 3187458 PK04_093221 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L04 compound treatment 0.0548 0.0541 2.48 0.0515 0.0515 1.25 2.6405 0.9498 3187459 PK04_093222 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L05 compound treatment 0.0558 0.0551 2.53 0.0885 0.0885 2.15 3.309 0.9968 3068518 PK04_093223 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L06 compound treatment 0.0326 0.0319 1.46 0.0384 0.0384 0.93 1.6954 0.9764 3187460 PK04_093224 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L07 mock treatment 0.0046 0.00393 0.18 0.0105 0.0105 0.26 0.3078 0.9855 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L08 mock treatment 0.0066 0.00593 0.27 0.0024 0.0024 0.06 0.2336 0.8398 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L09 compound treatment 0.0326 0.0319 1.46 0.0314 0.0314 0.76 1.575 0.9539 3068520 PK04_093225 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L10 compound treatment 0.0036 0.00291 0.13 0.0105 0.0105 0.26 0.2747 0.9543 3187461 PK04_093226 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L11 compound treatment 0.0508 0.0501 2.3 0.0605 0.0605 1.47 2.6655 0.9767 3187462 PK04_093227 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L12 compound treatment 0.0086 0.00793 0.36 0.0074 0.00739 0.18 0.3842 0.9472 3187463 PK04_093228 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L13 compound treatment 0.0728 0.0721 3.31 0.0805 0.0805 1.96 3.7227 0.9686 3068543 PK04_093229 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L14 compound treatment 0.0478 0.0471 2.16 0.0645 0.0645 1.57 2.637 0.9876 3187464 PK04_093230 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L15 mock treatment 0.0066 0.00593 0.27 0.0054 0.00539 0.13 0.285 0.944 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L16 mock treatment 0.0016 9.29E-4 0.04 0.0125 0.0125 0.3 0.2449 0.7985 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L17 compound treatment 0.0166 0.0159 0.73 0.0234 0.0234 0.57 0.9187 0.9923 3068545 PK04_093231 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L18 compound treatment 0.0218 0.0211 0.97 0.0325 0.0325 0.79 1.2438 0.9949 3187465 PK04_093232 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L19 compound treatment 0.0308 0.0301 1.38 0.0395 0.0395 0.96 1.6559 0.9842 3187466 PK04_093233 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L20 compound treatment 0.0166 0.0159 0.73 0.0144 0.0144 0.35 0.764 0.9432 3068547 PK04_093234 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L21 compound treatment 0.0306 0.0299 1.37 0.0254 0.0254 0.62 1.407 0.935 3187467 PK04_093235 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L22 compound treatment 0.0436 0.0429 1.97 0.0485 0.0485 1.18 2.2257 0.97 3068549 PK04_093236 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L23 mock treatment 0.0056 0.00493 0.23 0.0014 0.00139 0.03 0.1838 0.804 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 L24 mock treatment 0.0156 0.0149 0.68 0.0024 0.0024 0.06 0.5254 0.7646 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M01 compound treatment 0.0246 0.0239 1.1 0.0134 0.0134 0.33 1.0062 0.879 3187528 PK04_093237 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M02 compound treatment 0.0858 0.0851 3.9 0.0845 0.0845 2.05 4.213 0.9551 3187529 PK04_093238 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M03 compound treatment 0.0096 0.00893 0.41 0.0064 0.0064 0.16 0.3996 0.9122 3068551 PK04_093239 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M04 compound treatment 0.0016 9.29E-4 0.04 -0.0026 -0.00261 -0.06 -0.0147 -0.1925 3187530 PK04_093240 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M05 compound treatment 0.0076 0.00693 0.32 0.0125 0.0125 0.3 0.4395 0.9997 3068553 PK04_093241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M06 compound treatment -4.0E-4 -0.00109 -0.05 0.0044 0.00439 0.11 0.0401 0.3404 3187531 PK04_093242 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M07 compound treatment 0.0186 0.0179 0.82 0.0174 0.0174 0.42 0.8804 0.9522 3187532 PK04_093243 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M08 compound treatment 0.0286 0.0279 1.28 0.0324 0.0324 0.79 1.4625 0.9727 3068555 PK04_093244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M09 mock treatment -0.0024 -0.00309 -0.14 -0.0046 -0.0046 -0.11 -0.1793 -0.9931 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M10 mock treatment -0.0034 -0.00409 -0.19 -0.0106 -0.0106 -0.26 -0.315 -0.9878 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M11 compound treatment 0.0066 0.00591 0.27 0.0115 0.0115 0.28 0.3892 0.9999 3187533 PK04_093245 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M12 compound treatment 0.0708 0.0701 3.22 0.0535 0.0535 1.3 3.1937 0.9206 3187534 PK04_093246 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M13 mock treatment -0.0094 -0.0101 -0.46 0.0034 0.0034 0.08 -0.2687 -0.5717 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M14 mock treatment -0.0074 -0.00809 -0.37 -0.0046 -0.0046 -0.11 -0.3414 -0.8811 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M15 compound treatment 0.0296 0.0289 1.33 0.0245 0.0245 0.6 1.3591 0.9347 3068558 PK04_093247 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M16 compound treatment -0.0114 -0.0121 -0.55 -0.0066 -0.0066 -0.16 -0.5048 -0.876 3187535 PK04_093248 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M17 compound treatment 0.0036 0.00293 0.13 0.0105 0.0105 0.26 0.2754 0.9551 3068560 PK04_093249 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M18 compound treatment 0.0226 0.0219 1.01 0.0354 0.0354 0.86 1.3196 0.997 3187536 PK04_093250 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M19 compound treatment 0.0256 0.0249 1.14 0.0164 0.0164 0.4 1.0902 0.9005 3187537 PK04_093251 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M20 compound treatment 0.0026 0.00191 0.09 -0.0046 -0.0046 -0.11 -0.0172 -0.1208 3068562 PK04_093252 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCOCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M21 compound treatment 0.0086 0.00793 0.36 0.0124 0.0124 0.3 0.4702 0.9956 3068586 PK04_093253 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M22 compound treatment 0.0396 0.0389 1.79 0.0465 0.0465 1.13 2.0616 0.9757 3187538 PK04_093254 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M23 compound treatment 0.0678 0.0671 3.08 0.0574 0.0574 1.4 3.1634 0.936 3068589 PK04_093255 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 M24 compound treatment 0.0226 0.0219 1.01 0.0164 0.0164 0.4 0.9929 0.9179 3187539 PK04_093256 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N01 compound treatment 0.0488 0.0481 2.21 0.0485 0.0485 1.18 2.3943 0.9569 3187540 PK04_093257 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N02 compound treatment 0.0096 0.00893 0.41 0.0054 0.0054 0.13 0.3824 0.8893 3187541 PK04_093258 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N03 compound treatment 0.0328 0.0321 1.47 0.0264 0.0264 0.64 1.4956 0.9306 3068594 PK04_093259 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CC=C)C3=O)[C@@H](O2)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N04 compound treatment -0.0044 -0.00509 -0.23 -0.0106 -0.0106 -0.26 -0.3475 -0.9988 3187542 PK04_093260 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N05 compound treatment 0.0356 0.0349 1.6 0.0424 0.0424 1.03 1.8614 0.9773 3068597 PK04_093261 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N06 compound treatment 0.0136 0.0129 0.59 0.0185 0.0185 0.45 0.7372 0.9907 3187543 PK04_093262 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N07 compound treatment 0.0086 0.00793 0.36 0.0214 0.0214 0.52 0.6249 0.9847 3187544 PK04_093263 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N08 compound treatment 0.0056 0.00493 0.23 0.0204 0.0204 0.5 0.5104 0.9367 3068600 PK04_093264 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N09 mock treatment 0.0176 0.0169 0.78 -0.0036 -0.0036 -0.09 0.4871 0.6235 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N10 mock treatment 0.0016 9.09E-4 0.04 -6.0E-4 -5.98E-4 -0.01 0.0192 0.4347 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N11 compound treatment 0.0046 0.00393 0.18 0.0134 0.0134 0.33 0.3577 0.9611 3187545 PK04_093265 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N12 compound treatment 0.0256 0.0249 1.14 0.0395 0.0395 0.96 1.4873 0.9962 3187546 PK04_093266 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N13 mock treatment 0.0016 9.09E-4 0.04 0.0014 0.0014 0.03 0.0536 0.995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N14 mock treatment -4.0E-4 -0.00109 -0.05 -0.0056 -0.0056 -0.14 -0.1316 -0.9076 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N15 compound treatment 0.0306 0.0299 1.37 0.0355 0.0355 0.86 1.5807 0.975 3068603 PK04_093267 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N16 compound treatment -0.0224 -0.0231 -1.06 -0.0116 -0.0116 -0.28 -0.9477 -0.8655 3187547 PK04_093268 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N17 compound treatment 0.0268 0.0261 1.2 0.0285 0.0285 0.69 1.3371 0.9661 3068605 PK04_093269 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N18 compound treatment 0.0226 0.0219 1.01 0.0444 0.0444 1.08 1.4743 0.9994 3187548 PK04_093270 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N19 compound treatment 0.0086 0.00793 0.36 0.0114 0.0114 0.28 0.453 0.991 3068607 PK04_093271 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N20 compound treatment 0.0026 0.00193 0.09 0.0144 0.0144 0.35 0.31 0.8589 3186297 PK04_093272 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N21 compound treatment -0.0024 -0.00307 -0.14 0.0124 0.0124 0.3 0.1135 0.3412 3186298 PK04_093273 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N22 compound treatment -0.0144 -0.0151 -0.69 -0.0096 -0.0096 -0.23 -0.6537 -0.8962 3068610 PK04_093274 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N23 compound treatment 0.0428 0.0421 1.93 0.0425 0.0425 1.03 2.0966 0.957 3068635 PK04_093275 CC(=O)N1Cc2ccccc2C[C@]3(N=C(O[C@@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 N24 compound treatment 0.0106 0.00993 0.46 -0.0026 -0.00261 -0.06 0.2771 0.6028 3186299 PK04_093276 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O01 compound treatment 0.0296 0.0289 1.33 0.0155 0.0155 0.38 1.2044 0.8734 3068638 PK04_093277 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O02 compound treatment -0.0104 -0.0111 -0.51 -0.0156 -0.0156 -0.38 -0.6273 -0.9897 3186300 PK04_093278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O03 compound treatment 0.1368 0.136 6.24 0.1125 0.112 2.74 6.3481 0.9314 3068640 PK04_093279 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O04 compound treatment 0.0026 0.00193 0.09 0.0034 0.00339 0.08 0.1209 0.9994 3186301 PK04_093280 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O05 compound treatment 0.0136 0.0129 0.59 0.0135 0.0135 0.33 0.6512 0.961 3068642 PK04_093281 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O06 compound treatment 0.0076 0.00691 0.32 0.0074 0.0074 0.18 0.3513 0.9641 3186302 PK04_093282 COCCCNC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O07 compound treatment 0.0066 0.00591 0.27 0.0094 0.0094 0.23 0.3533 0.9964 3186303 PK04_093283 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O08 compound treatment 0.0136 0.0129 0.59 0.0114 0.0114 0.28 0.6151 0.9399 3068645 PK04_093284 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O09 compound treatment 0.0488 0.0481 2.21 0.0535 0.0535 1.3 2.4803 0.9682 3186304 PK04_093285 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O10 compound treatment 0.0618 0.0611 2.8 0.0745 0.0745 1.81 3.2629 0.9777 3186305 PK04_093286 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O11 mock treatment 0.0016 9.09E-4 0.04 0.0034 0.0034 0.08 0.088 0.9497 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O12 mock treatment 0.0066 0.00591 0.27 0.0024 0.0024 0.06 0.2329 0.8402 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O13 compound treatment 0.0476 0.0469 2.15 0.0765 0.0765 1.86 2.8368 0.9974 3068648 PK04_093287 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O14 compound treatment -0.0144 -0.0151 -0.69 -0.0126 -0.0126 -0.31 -0.7054 -0.9331 3186306 PK04_093288 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O15 compound treatment 0.0206 0.0199 0.91 0.0274 0.0274 0.67 1.1172 0.9879 3068650 PK04_093289 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O16 compound treatment 0.0076 0.00693 0.32 0.0364 0.0364 0.88 0.8504 0.9045 3186307 PK04_093290 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O17 compound treatment 0.0778 0.0771 3.54 0.0905 0.0905 2.2 4.0568 0.9739 3186308 PK04_093291 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O18 compound treatment 0.0016 9.29E-4 0.04 0.0014 0.00139 0.03 0.0541 0.9935 3068652 PK04_093292 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O19 compound treatment 0.2058 0.205 9.41 0.1965 0.196 4.78 10.0297 0.9507 3186309 PK04_093293 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O20 compound treatment 0.0306 0.0299 1.37 0.0415 0.0415 1.01 1.6838 0.9885 3068654 PK04_093294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O21 compound treatment 0.0878 0.0871 4.0 0.0625 0.0625 1.52 3.8996 0.9123 3186310 PK04_093295 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O22 compound treatment 0.0126 0.0119 0.55 0.0105 0.0105 0.26 0.5672 0.9397 3186311 PK04_093296 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O23 compound treatment 0.0446 0.0439 2.01 0.0394 0.0394 0.96 2.1017 0.9422 3068656 PK04_093297 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 O24 compound treatment 0.1018 0.101 4.64 0.0825 0.0825 2.01 4.6974 0.9297 3186312 PK04_093298 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P01 compound treatment 0.0518 0.0511 2.34 0.0575 0.0575 1.4 2.6464 0.9695 3186313 PK04_093299 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P02 compound treatment 0.0168 0.0161 0.74 0.0325 0.0325 0.79 1.0816 0.9995 3186314 PK04_093300 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P03 compound treatment 0.0226 0.0219 1.01 0.0254 0.0254 0.62 1.1476 0.9726 3067960 PK04_093301 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P04 compound treatment 0.0248 0.0241 1.11 0.0365 0.0365 0.89 1.4098 0.994 3186315 PK04_093302 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P05 compound treatment 0.0428 0.0421 1.93 0.0435 0.0435 1.06 2.1138 0.9598 3186316 PK04_093303 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P06 compound treatment -0.0164 -0.0171 -0.78 -0.0026 -0.00261 -0.06 -0.5984 -0.7619 3067963 PK04_093304 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P07 compound treatment 0.0116 0.0109 0.5 0.0305 0.0305 0.74 0.8786 0.9818 3186317 PK04_093305 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P08 compound treatment 0.0348 0.0341 1.57 0.0555 0.0555 1.35 2.0607 0.9973 3186362 PK04_093306 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P09 compound treatment 0.0678 0.0671 3.08 0.0755 0.0755 1.84 3.4746 0.9695 3067965 PK04_093307 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P10 compound treatment 0.0016 9.09E-4 0.04 0.0164 0.0164 0.4 0.3113 0.7768 3186363 PK04_093308 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P11 mock treatment 0.0096 0.00893 0.41 0.0304 0.0304 0.74 0.8121 0.9612 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P12 mock treatment 0.0146 0.0139 0.64 0.0264 0.0264 0.64 0.9054 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P13 compound treatment 0.0368 0.0361 1.66 0.0565 0.0565 1.37 2.1428 0.9957 3186364 PK04_093309 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P14 compound treatment 0.0216 0.0209 0.96 0.0184 0.0184 0.45 0.9949 0.9396 3067968 PK04_093310 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P15 compound treatment 0.0748 0.0741 3.4 0.0705 0.0705 1.71 3.6156 0.9497 3186365 PK04_093311 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P16 compound treatment 0.0256 0.0249 1.14 0.0284 0.0284 0.69 1.2965 0.9708 3186366 PK04_093312 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P17 compound treatment 0.0398 0.0391 1.79 0.0294 0.0294 0.71 1.7741 0.9186 3067970 PK04_093313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P18 compound treatment -0.0124 -0.0131 -0.6 -0.0026 -0.0026 -0.06 -0.4685 -0.7773 3186367 PK04_093314 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P19 compound treatment 0.0316 0.0309 1.42 0.0414 0.0414 1.01 1.7146 0.9859 3067972 PK04_093315 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P20 compound treatment -0.0144 -0.0151 -0.69 0.0134 0.0134 0.33 -0.2584 -0.3383 3186368 PK04_093316 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P21 compound treatment 0.0276 0.0269 1.23 0.0445 0.0445 1.08 1.6381 0.9978 3067974 PK04_093317 CC(=O)N1Cc2ccccc2C[C@@]3(N=C(O[C@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P22 compound treatment 0.0036 0.00291 0.13 0.0014 0.0014 0.03 0.1184 0.8601 3186369 PK04_093318 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P23 compound treatment 0.0296 0.0289 1.33 0.0334 0.0334 0.81 1.5122 0.9722 3067976 PK04_093319 CC(=O)N1Cc2ccccc2C[C@@]3(COC(=N3)c4ccc(OCCCO)cc4)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2093 P24 compound treatment 0.0616 0.0609 2.79 0.0584 0.0584 1.42 2.9796 0.9507 3186370 PK04_093320 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A01 compound treatment 0.0157 0.0157 0.72 -0.0034 -0.00351 -0.09 0.4499 0.6192 3186371 PK04_094001 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A02 compound treatment 0.0297 0.0297 1.36 0.0116 0.0115 0.28 1.1618 0.8347 3067979 PK04_094002 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A03 compound treatment 0.0067 0.00674 0.31 0.0176 0.0175 0.43 0.5192 0.9877 3068002 PK04_094003 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A04 compound treatment -0.0033 -0.00326 -0.15 0.0016 0.00149 0.04 -0.0802 -0.5205 3186372 PK04_094004 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A05 compound treatment -0.0022 -0.00218 -0.1 -0.0024 -0.00255 -0.06 -0.1146 -0.9733 3068007 PK04_094005 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A06 compound treatment 0.0907 0.0907 4.16 0.0616 0.0615 1.5 3.9994 0.9046 3186373 PK04_094006 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A07 compound treatment 0.0027 0.00274 0.13 0.0016 0.00149 0.04 0.1144 0.8757 3186374 PK04_094007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A08 compound treatment 0.0347 0.0347 1.59 0.0416 0.0415 1.01 1.8397 0.9757 3068010 PK04_094008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A09 compound treatment 0.0157 0.0157 0.72 -0.0114 -0.0115 -0.28 0.3124 0.4036 3186375 PK04_094009 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A10 compound treatment -0.0023 -0.00226 -0.1 -0.0244 -0.0245 -0.6 -0.4948 -0.818 3068013 PK04_094010 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A11 compound treatment 0.0437 0.0437 2.01 0.0376 0.0375 0.91 2.0628 0.9363 3186376 PK04_094011 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A12 compound treatment -0.0013 -0.00126 -0.06 -0.0074 -0.00751 -0.18 -0.1701 -0.8879 3186377 PK04_094012 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A13 mock treatment 7.0E-4 7.36E-4 0.03 0.0056 0.00553 0.13 0.119 0.858 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A14 mock treatment 0.0047 0.00474 0.22 0.0056 0.00549 0.13 0.248 0.9727 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A15 compound treatment 0.0377 0.0377 1.73 0.0276 0.0275 0.67 1.6963 0.9144 3068016 PK04_094013 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A16 compound treatment -0.0143 -0.0143 -0.65 -0.0184 -0.0185 -0.45 -0.7807 -0.9833 3186378 PK04_094014 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A17 compound treatment -0.0153 -0.0153 -0.7 -0.0284 -0.0285 -0.69 -0.9851 -1.0 3068018 PK04_094015 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A18 compound treatment 0.0357 0.0357 1.64 0.0186 0.0185 0.45 1.4767 0.869 3186379 PK04_094016 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A19 compound treatment 0.0657 0.0657 3.01 0.0496 0.0495 1.2 2.9825 0.9189 3186380 PK04_094017 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A20 compound treatment 0.0497 0.0497 2.28 0.0776 0.0775 1.88 2.9451 0.9955 3068020 PK04_094018 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A21 compound treatment -2.0E-4 -1.84E-4 -0.01 -0.0124 -0.0125 -0.3 -0.221 -0.7264 3186381 PK04_094019 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A22 compound treatment 0.0107 0.0107 0.49 -0.0154 -0.0155 -0.38 0.0815 0.1314 3186437 PK04_094020 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A23 compound treatment 0.0147 0.0147 0.68 -0.0034 -0.00351 -0.09 0.4175 0.613 3068021 PK04_094021 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 A24 compound treatment 0.0277 0.0277 1.27 0.0256 0.0255 0.62 1.3377 0.9454 3186438 PK04_094022 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B01 compound treatment 0.0487 0.0487 2.23 0.0446 0.0445 1.08 2.3453 0.9446 3186439 PK04_094023 CCCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B02 compound treatment 0.0517 0.0517 2.37 0.0476 0.0475 1.15 2.4941 0.9453 3089331 PK04_094024 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B03 compound treatment 0.0287 0.0287 1.32 0.0126 0.0125 0.3 1.1466 0.8479 3068022 PK04_094025 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B04 compound treatment 0.0669 0.0669 3.07 0.0542 0.0541 1.32 3.1005 0.9285 3089332 PK04_094026 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B05 compound treatment 0.0569 0.0569 2.61 0.0286 0.0285 0.69 2.3361 0.8648 3186440 PK04_094027 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B06 compound treatment 0.0327 0.0327 1.5 0.0286 0.0285 0.69 1.5514 0.9383 3000708 PK04_094028 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B07 compound treatment 0.0107 0.0107 0.49 0.0146 0.0145 0.35 0.5973 0.9866 3068023 PK04_094029 CN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B08 compound treatment 0.0769 0.0769 3.53 0.0566 0.0565 1.37 3.466 0.9155 3089333 PK04_094030 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B09 compound treatment 0.0197 0.0197 0.91 -0.0014 -0.00151 -0.04 0.614 0.6779 3186441 PK04_094031 CN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B10 compound treatment 0.0909 0.0909 4.17 0.0602 0.0601 1.46 3.9818 0.9012 3089654 PK04_094032 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B11 compound treatment 0.0549 0.0549 2.52 0.0212 0.0211 0.51 2.144 0.834 3186442 PK04_094033 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B12 compound treatment 0.0639 0.0639 2.93 0.0522 0.0521 1.27 2.9688 0.9296 3089334 PK04_094034 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B13 mock treatment 0.0157 0.0157 0.72 -0.0044 -0.00451 -0.11 0.4328 0.5929 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B14 mock treatment 0.0097 0.00978 0.45 -0.0034 -0.00351 -0.09 0.2567 0.5625 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B15 compound treatment 0.0699 0.0699 3.21 0.0742 0.0741 1.8 3.5416 0.9628 3068024 PK04_094035 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B16 compound treatment 0.0319 0.0319 1.46 0.0322 0.0321 0.78 1.5873 0.9566 3000709 PK04_094036 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B17 compound treatment 0.055 0.055 2.52 0.0842 0.0841 2.04 3.2304 0.9945 3186443 PK04_094037 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B18 compound treatment 0.0339 0.0339 1.56 0.0722 0.0721 1.75 2.3399 0.9982 3089363 PK04_094038 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B19 compound treatment 0.0319 0.0319 1.46 0.0396 0.0395 0.96 1.7145 0.9791 3068025 PK04_094039 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B20 compound treatment 0.0779 0.0779 3.57 0.0702 0.0701 1.7 3.7322 0.9426 3089652 PK04_094040 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B21 compound treatment 0.0589 0.0589 2.7 0.0722 0.0721 1.75 3.1505 0.978 3186444 PK04_094041 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B22 compound treatment 0.0649 0.0649 2.98 0.0792 0.0791 1.92 3.4654 0.9776 3089653 PK04_094042 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B23 compound treatment 0.0639 0.0639 2.93 0.0442 0.0441 1.07 2.8312 0.9069 3186445 PK04_094043 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 B24 compound treatment 0.0429 0.0429 1.97 0.0502 0.0501 1.22 2.2535 0.9733 3089657 PK04_094044 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C01 compound treatment 0.0147 0.0147 0.68 0.0196 0.0195 0.47 0.813 0.9849 3068026 PK04_094045 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C02 compound treatment 0.0027 0.00274 0.13 6.0E-4 4.93E-4 0.01 0.0972 0.7711 3068051 PK04_094046 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C03 compound treatment -0.0213 -0.0213 -0.98 -0.0354 -0.0355 -0.86 -1.3 -0.9982 3068052 PK04_094047 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C04 compound treatment -0.0063 -0.00622 -0.29 -0.0134 -0.0135 -0.33 -0.434 -0.9976 3068053 PK04_094048 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCOCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C05 compound treatment 0.0127 0.0127 0.58 0.0076 0.00745 0.18 0.5411 0.8849 3068054 PK04_094049 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C06 compound treatment 0.0187 0.0187 0.86 0.0056 0.00549 0.13 0.702 0.8073 3186446 PK04_094050 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C07 compound treatment -0.0053 -0.00522 -0.24 -0.0164 -0.0165 -0.4 -0.4532 -0.9696 3068055 PK04_094051 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C08 compound treatment -0.0072 -0.00718 -0.33 -0.0164 -0.0165 -0.4 -0.5168 -0.9952 3186447 PK04_094052 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C09 compound treatment 0.0537 0.0537 2.46 0.0476 0.0475 1.15 2.559 0.9403 3068056 PK04_094053 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C10 compound treatment -0.0223 -0.0223 -1.02 -0.0424 -0.0425 -1.03 -1.4528 -1.0 3186448 PK04_094054 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C11 mock treatment -0.0043 -0.00422 -0.19 -0.0174 -0.0175 -0.43 -0.438 -0.9365 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C12 mock treatment 8.0E-4 8.16E-4 0.04 -0.0174 -0.0175 -0.43 -0.2745 -0.6425 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C13 compound treatment 0.0018 0.00182 0.08 -0.0044 -0.00451 -0.11 -0.0186 -0.1352 3186449 PK04_094055 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C14 compound treatment 0.0237 0.0237 1.09 0.0146 0.0145 0.35 1.0188 0.8905 3068057 PK04_094056 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C15 mock treatment -0.0113 -0.0113 -0.52 -0.0104 -0.0105 -0.26 -0.5459 -0.9473 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C16 mock treatment -0.0042 -0.00418 -0.19 -0.0154 -0.0155 -0.38 -0.4023 -0.9509 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C17 compound treatment -0.0012 -0.00118 -0.05 -0.0114 -0.0115 -0.28 -0.2362 -0.8288 3186450 PK04_094057 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C18 compound treatment -0.0023 -0.00226 -0.1 -0.0034 -0.00351 -0.09 -0.1337 -0.9952 3186451 PK04_094058 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C19 compound treatment -0.0042 -0.00418 -0.19 -0.0104 -0.0105 -0.26 -0.3163 -0.99 3068058 PK04_094059 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C20 compound treatment 0.0357 0.0357 1.64 0.0216 0.0215 0.52 1.5283 0.8885 3186452 PK04_094060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C21 compound treatment 0.0077 0.00778 0.36 -0.0124 -0.0125 -0.3 0.0371 0.0792 3068059 PK04_094061 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C22 compound treatment 0.0067 0.00678 0.31 0.0046 0.00445 0.11 0.2963 0.9004 3186453 PK04_094062 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C23 compound treatment -0.0053 -0.00526 -0.24 -0.0214 -0.0215 -0.52 -0.5405 -0.9384 3186454 PK04_094063 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 C24 compound treatment -0.0013 -0.00126 -0.06 -0.0054 -0.00551 -0.13 -0.1357 -0.9298 3068060 PK04_094064 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D01 compound treatment 0.0227 0.0227 1.04 0.0206 0.0205 0.5 1.0896 0.9429 3186455 PK04_094065 CN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D02 compound treatment 0.0729 0.0729 3.34 0.0812 0.0811 1.97 3.7592 0.9682 3000713 PK04_094066 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D03 compound treatment 0.0317 0.0317 1.46 0.0206 0.0205 0.5 1.3814 0.898 3186456 PK04_094067 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D04 compound treatment 0.0749 0.0749 3.44 0.0372 0.0371 0.9 3.0676 0.8635 3089658 PK04_094068 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D05 compound treatment 0.0337 0.0337 1.55 0.0056 0.00549 0.13 1.1883 0.7653 3068061 PK04_094069 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D06 compound treatment 0.0699 0.0699 3.21 0.0572 0.0571 1.39 3.2493 0.9298 3089659 PK04_094070 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D07 compound treatment 0.0447 0.0447 2.05 0.0276 0.0275 0.67 1.9233 0.8914 3186457 PK04_094071 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D08 compound treatment 0.0769 0.0769 3.53 0.0652 0.0651 1.58 3.6138 0.9346 3089664 PK04_094072 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D09 compound treatment 0.0147 0.0147 0.68 -0.0084 -0.00851 -0.21 0.3316 0.4692 3068062 PK04_094073 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D10 compound treatment 0.0619 0.0619 2.84 0.0582 0.0581 1.41 3.0071 0.948 3000714 PK04_094074 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D11 mock treatment 0.0097 0.00978 0.45 0.0376 0.0375 0.91 0.9616 0.9466 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D12 mock treatment 0.0087 0.00878 0.4 0.0856 0.0855 2.08 1.7545 0.8286 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D13 compound treatment 0.0629 0.0629 2.89 0.1042 0.104 2.53 3.8304 0.9979 3186504 PK04_094075 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D14 compound treatment 0.0989 0.0989 4.54 0.1412 0.141 3.43 5.6339 0.9905 3089660 PK04_094076 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D15 mock treatment 0.0048 0.00482 0.22 0.0406 0.0405 0.98 0.8524 0.8447 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D16 mock treatment 0.0077 0.00774 0.35 0.0246 0.0245 0.6 0.672 0.9694 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D17 compound treatment 0.0529 0.0529 2.43 0.0356 0.0355 0.86 2.3267 0.9031 3186505 PK04_094077 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D18 compound treatment 0.0969 0.0969 4.45 0.0712 0.0711 1.73 4.3655 0.9153 3000715 PK04_094078 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D19 compound treatment 0.0307 0.0307 1.41 0.0136 0.0135 0.33 1.2286 0.849 3068063 PK04_094079 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D20 compound treatment 0.093 0.093 4.27 0.067 0.0669 1.63 4.1668 0.9126 3089662 PK04_094080 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D21 compound treatment 0.0447 0.0447 2.05 0.0236 0.0235 0.57 1.8545 0.8709 3186506 PK04_094081 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D22 compound treatment 0.0939 0.0939 4.31 0.0692 0.0691 1.68 4.2338 0.9157 3000716 PK04_094082 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D23 compound treatment 0.0559 0.0559 2.57 0.0316 0.0315 0.77 2.3552 0.8798 3068064 PK04_094083 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 D24 compound treatment 0.1269 0.127 5.82 0.1112 0.111 2.7 6.0273 0.939 3000811 PK04_094084 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E01 mock treatment 0.0118 0.0118 0.54 0.0276 0.0275 0.67 0.8565 0.9947 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E02 mock treatment 0.0207 0.0207 0.95 -0.0144 -0.0145 -0.35 0.4229 0.417 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E03 compound treatment 0.0037 0.00374 0.17 -4.0E-4 -5.07E-4 -0.01 0.1124 0.6545 3186507 PK04_094085 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E04 compound treatment 0.0597 0.0597 2.74 0.0346 0.0345 0.84 2.53 0.8831 3186508 PK04_094086 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E05 compound treatment 0.0067 0.00678 0.31 -0.0054 -0.00551 -0.13 0.125 0.3695 3068065 PK04_094087 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E06 compound treatment 0.0437 0.0437 2.01 0.0316 0.0315 0.77 1.9596 0.9128 3186509 PK04_094088 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E07 compound treatment 0.0018 0.00182 0.08 0.0036 0.00349 0.08 0.1189 1.0 3068066 PK04_094089 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E08 compound treatment -0.0053 -0.00526 -0.24 -0.0034 -0.00351 -0.09 -0.231 -0.9023 3186510 PK04_094090 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E09 mock treatment 0.0067 0.00678 0.31 0.0016 0.00149 0.04 0.2454 0.7844 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E10 mock treatment 0.0027 0.00274 0.13 6.0E-4 4.93E-4 0.01 0.0972 0.7711 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E11 compound treatment 0.0699 0.0699 3.21 0.1232 0.123 2.99 4.3841 0.9994 3186511 PK04_094091 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E12 compound treatment 0.0037 0.00378 0.17 0.0536 0.0535 1.3 1.0422 0.7942 3068067 PK04_094092 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E13 compound treatment -0.0053 -0.00526 -0.24 0.0526 0.0525 1.28 0.7318 0.5634 3186512 PK04_094093 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E14 compound treatment 0.0327 0.0327 1.5 0.0606 0.0605 1.47 2.1015 0.9999 3068068 PK04_094094 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E15 compound treatment -0.0013 -0.00122 -0.06 6.0E-4 4.93E-4 0.01 -0.0312 -0.5439 3186513 PK04_094095 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E16 compound treatment 0.0177 0.0177 0.81 -0.0094 -0.00951 -0.23 0.4116 0.4868 3068069 PK04_094096 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E17 mock treatment 0.0017 0.00174 0.08 -0.0024 -0.00251 -0.06 0.0132 0.1315 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E18 mock treatment 0.0027 0.00274 0.13 -0.0054 -0.00547 -0.13 -0.0053 -0.0289 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E19 compound treatment -0.0043 -0.00426 -0.2 -0.0124 -0.0125 -0.3 -0.3533 -0.9772 3186514 PK04_094097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E20 compound treatment 0.0639 0.0639 2.93 0.0376 0.0375 0.91 2.7178 0.8852 3186515 PK04_094098 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E21 compound treatment 0.0137 0.0137 0.63 0.0026 0.00249 0.06 0.4883 0.7716 3068070 PK04_094099 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E22 compound treatment 0.0117 0.0117 0.54 0.0116 0.0115 0.28 0.5781 0.9534 3186516 PK04_094100 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E23 compound treatment 0.0038 0.00382 0.17 -0.0054 -0.00551 -0.13 0.0291 0.1318 3068071 PK04_094101 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 E24 compound treatment 0.0377 0.0377 1.73 0.0106 0.0105 0.26 1.404 0.8027 3186517 PK04_094102 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F01 mock treatment -0.0063 -0.00622 -0.29 -0.0194 -0.0195 -0.47 -0.5372 -0.9704 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F02 mock treatment -0.0143 -0.0143 -0.65 -0.0214 -0.0215 -0.52 -0.8323 -0.9939 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F03 compound treatment -3.0E-4 -2.64E-4 -0.01 -0.0104 -0.0105 -0.26 -0.1892 -0.7398 3068072 PK04_094103 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F04 compound treatment 0.0949 0.0949 4.35 0.0606 0.0605 1.47 4.1184 0.8962 3000813 PK04_094104 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F05 compound treatment -3.0E-4 -2.64E-4 -0.01 -0.0174 -0.0175 -0.43 -0.3096 -0.7269 3186518 PK04_094105 CN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F06 compound treatment 0.0989 0.0989 4.54 0.0772 0.0771 1.87 4.5335 0.9235 3000814 PK04_094106 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F07 compound treatment 0.0639 0.0639 2.93 0.0492 0.0491 1.19 2.9172 0.9215 3186519 PK04_094107 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F08 compound treatment 0.0869 0.0869 3.99 0.0932 0.0931 2.26 4.4195 0.964 3089667 PK04_094108 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F09 mock treatment -0.0063 -0.00622 -0.29 -0.0234 -0.0235 -0.57 -0.606 -0.9485 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F10 mock treatment -0.0083 -0.00822 -0.38 0.0076 0.00749 0.18 -0.1378 -0.3291 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F11 compound treatment 0.0297 0.0297 1.36 0.0822 0.0821 2.0 2.3756 0.9827 3068073 PK04_094109 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F12 compound treatment 0.0539 0.0539 2.47 0.1472 0.147 3.58 4.2779 0.9838 3089654 PK04_094110 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F13 compound treatment 0.0347 0.0347 1.59 0.0942 0.0941 2.29 2.7441 0.9843 3186520 PK04_094111 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F14 compound treatment 0.0417 0.0417 1.91 0.1152 0.115 2.8 3.3321 0.9828 3089708 PK04_094112 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F15 compound treatment 0.0407 0.0407 1.87 0.0572 0.0571 1.39 2.3025 0.9893 3186521 PK04_094113 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F16 compound treatment 0.0579 0.0579 2.66 0.0692 0.0691 1.68 3.0665 0.9756 3000817 PK04_094114 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F17 mock treatment -0.0122 -0.0122 -0.56 -0.0144 -0.0145 -0.35 -0.6438 -0.9756 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F18 mock treatment -0.0092 -0.00918 -0.42 -0.0104 -0.0105 -0.26 -0.4784 -0.9713 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F19 compound treatment 0.0649 0.0649 2.98 0.0372 0.0371 0.9 2.7433 0.8817 3068074 PK04_094115 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F20 compound treatment 0.0919 0.0919 4.22 0.0492 0.0491 1.19 3.8251 0.873 3089709 PK04_094116 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F21 compound treatment 0.0287 0.0287 1.32 0.0126 0.0125 0.3 1.1466 0.8479 3186522 PK04_094117 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F22 compound treatment 0.0459 0.0459 2.11 0.0722 0.0721 1.75 2.729 0.9958 3000821 PK04_094118 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F23 compound treatment 0.0387 0.0387 1.78 0.0216 0.0215 0.52 1.6256 0.8779 3186523 PK04_094119 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 F24 compound treatment 0.0959 0.0959 4.4 0.0892 0.0891 2.17 4.6426 0.9467 3089711 PK04_094120 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G01 compound treatment 0.0137 0.0137 0.63 -0.0054 -0.00551 -0.13 0.3507 0.5446 3068075 PK04_094121 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G02 compound treatment 0.0018 0.00182 0.08 -0.0094 -0.00955 -0.23 -0.1053 -0.4268 3186524 PK04_094122 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G03 mock treatment -0.0022 -0.00218 -0.1 -0.0084 -0.00855 -0.21 -0.2178 -0.944 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G04 mock treatment 0.0018 0.00182 0.08 0.0016 0.00149 0.04 0.0846 0.9307 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G05 compound treatment 0.0017 0.00174 0.08 -0.0134 -0.0135 -0.33 -0.1759 -0.5206 3186575 PK04_094123 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G06 compound treatment -0.0083 -0.00826 -0.38 -0.0244 -0.0245 -0.6 -0.6893 -0.9761 3186576 PK04_094124 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G07 compound treatment 0.0067 0.00678 0.31 -0.0054 -0.00551 -0.13 0.125 0.3695 3068110 PK04_094125 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G08 compound treatment 0.0127 0.0127 0.58 0.0046 0.00449 0.11 0.4902 0.8251 3186577 PK04_094126 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G09 compound treatment 0.0989 0.0989 4.54 0.0656 0.0655 1.59 4.3341 0.9014 3068111 PK04_094127 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G10 compound treatment 0.0048 0.00482 0.22 0.0286 0.0285 0.69 0.646 0.8885 3186578 PK04_094128 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G11 compound treatment -0.0033 -0.00326 -0.15 0.0772 0.0771 1.87 1.2196 0.6486 3186579 PK04_094129 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G12 compound treatment 0.0057 0.00574 0.26 0.0656 0.0655 1.59 1.312 0.8129 3068112 PK04_094130 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G13 compound treatment 0.0068 0.00682 0.31 0.0756 0.0755 1.84 1.519 0.8158 3186580 PK04_094131 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCCN3CCOCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G14 compound treatment 0.0307 0.0307 1.41 0.0982 0.0981 2.39 2.6832 0.9685 3186581 PK04_094132 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G15 compound treatment 0.0247 0.0247 1.13 0.0196 0.0195 0.47 1.1372 0.9251 3068113 PK04_094133 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G16 compound treatment 7.0E-4 7.36E-4 0.03 -0.0104 -0.0105 -0.26 -0.1568 -0.6084 3186582 PK04_094134 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G17 compound treatment 0.0037 0.00374 0.17 -0.0114 -0.0115 -0.28 -0.0767 -0.2338 3186583 PK04_094135 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G18 compound treatment 0.0397 0.0397 1.82 0.0226 0.0225 0.55 1.6752 0.8805 3068114 PK04_094136 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G19 mock treatment 8.0E-4 8.18E-4 0.04 -0.0084 -0.00851 -0.21 -0.1197 -0.5696 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G20 mock treatment 0.0038 0.00382 0.17 -0.0074 -0.00751 -0.18 -0.0053 -0.0211 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G21 compound treatment 0.0048 0.00482 0.22 -0.0074 -0.00751 -0.18 0.0271 0.0946 3186584 PK04_094137 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G22 compound treatment -0.0043 -0.00426 -0.2 -0.0084 -0.00847 -0.21 -0.2838 -0.9997 3068115 PK04_094138 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G23 compound treatment 7.0E-4 7.36E-4 0.03 -0.0064 -0.00651 -0.16 -0.088 -0.544 3186585 PK04_094139 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 G24 compound treatment -0.0013 -0.00126 -0.06 -0.0054 -0.00551 -0.13 -0.1357 -0.9298 3186586 PK04_094140 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCc3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H01 compound treatment 0.0277 0.0277 1.27 0.0236 0.0235 0.57 1.3033 0.9347 3068116 PK04_094141 CCCN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H02 compound treatment 0.0297 0.0297 1.36 0.0146 0.0145 0.35 1.2134 0.8615 3000914 PK04_094142 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H03 mock treatment 0.0047 0.00478 0.22 -0.0094 -0.00951 -0.23 -0.0086 -0.027 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H04 mock treatment 0.0028 0.00282 0.13 -0.0094 -0.00951 -0.23 -0.0721 -0.2725 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H05 compound treatment 0.0277 0.0277 1.27 -0.0104 -0.0105 -0.26 0.7187 0.554 3068117 PK04_094143 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H06 compound treatment 0.0387 0.0387 1.78 0.0366 0.0365 0.89 1.8835 0.9486 3089723 PK04_094144 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H07 compound treatment 0.0327 0.0327 1.5 0.0036 0.00349 0.08 1.1215 0.7459 3186589 PK04_094145 CN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H08 compound treatment 0.0267 0.0267 1.23 0.0206 0.0205 0.5 1.2193 0.9213 3089724 PK04_094146 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H09 compound treatment 0.0497 0.0497 2.28 0.0552 0.0551 1.34 2.5599 0.9678 3186590 PK04_094147 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H10 compound treatment 0.0337 0.0337 1.55 0.0842 0.0841 2.04 2.5397 0.9905 3000917 PK04_094148 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H11 compound treatment 0.0437 0.0437 2.01 0.1102 0.11 2.68 3.311 0.9899 3068119 PK04_094149 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H12 compound treatment 0.0407 0.0407 1.87 0.1342 0.134 3.26 3.6264 0.9651 3089768 PK04_094150 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H13 compound treatment 0.0309 0.0309 1.42 0.1312 0.131 3.19 3.257 0.9335 3186593 PK04_094151 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H14 compound treatment 0.0187 0.0187 0.86 0.1112 0.111 2.7 2.5169 0.8882 3089763 PK04_094152 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H15 compound treatment 0.0799 0.0799 3.67 0.1482 0.148 3.6 5.1382 1.0 3186594 PK04_094153 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H16 compound treatment 0.0277 0.0277 1.27 0.0782 0.0781 1.9 2.242 0.981 3089764 PK04_094154 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H17 compound treatment 0.0529 0.0529 2.43 0.0336 0.0335 0.81 2.2923 0.8953 3068121 PK04_094155 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H18 compound treatment 0.0247 0.0247 1.13 0.0156 0.0155 0.38 1.0684 0.8939 3000919 PK04_094156 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H19 mock treatment 0.0037 0.00374 0.17 -0.0014 -0.00151 -0.04 0.0952 0.5435 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H20 mock treatment 0.0018 0.00182 0.08 -0.0014 -0.00151 -0.04 0.033 0.3624 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H21 compound treatment 0.0609 0.0609 2.79 0.0536 0.0535 1.3 2.8956 0.9395 3068122 PK04_094157 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H22 compound treatment 0.0279 0.0279 1.28 0.0562 0.0561 1.36 1.8703 0.9995 3089766 PK04_094158 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H23 compound treatment 0.0397 0.0397 1.82 0.0206 0.0205 0.5 1.6408 0.8686 3068123 PK04_094159 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 H24 compound treatment 0.0297 0.0297 1.36 0.0386 0.0385 0.94 1.626 0.9831 3089769 PK04_094160 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I01 compound treatment -0.0072 -0.00718 -0.33 -0.0204 -0.0205 -0.5 -0.5855 -0.9798 3186651 PK04_094161 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I02 compound treatment -0.0113 -0.0113 -0.52 -0.0354 -0.0355 -0.86 -0.9757 -0.9698 3068124 PK04_094162 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I03 compound treatment 0.0287 0.0287 1.32 0.0196 0.0195 0.47 1.2669 0.9047 3186652 PK04_094163 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I04 compound treatment -0.0013 -0.00126 -0.06 -0.0174 -0.0175 -0.43 -0.342 -0.796 3068125 PK04_094164 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I05 mock treatment -0.0163 -0.0163 -0.75 -0.0314 -0.0315 -0.77 -1.0691 -0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I06 mock treatment -0.0183 -0.0183 -0.84 -0.0274 -0.0275 -0.67 -1.0652 -0.9938 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I07 compound treatment -0.0153 -0.0153 -0.7 -0.0274 -0.0275 -0.67 -0.9679 -0.9997 3186653 PK04_094165 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I08 compound treatment -0.0173 -0.0173 -0.79 -0.0274 -0.0275 -0.67 -1.0327 -0.9965 3068126 PK04_094166 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I09 compound treatment -0.0173 -0.0173 -0.79 0.0436 0.0435 1.06 0.188 0.1423 3186654 PK04_094167 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I10 compound treatment -0.0083 -0.00822 -0.38 0.0466 0.0465 1.13 0.5327 0.447 3068572 PK04_094168 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I11 compound treatment 0.0117 0.0117 0.54 0.0586 0.0585 1.42 1.3862 0.9116 3186655 PK04_094169 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I12 compound treatment 0.0187 0.0187 0.86 0.0186 0.0185 0.45 0.9255 0.9544 3186656 PK04_094170 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I13 compound treatment 0.0377 0.0377 1.73 0.0976 0.0975 2.37 2.8998 0.988 3068573 PK04_094171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I14 compound treatment -0.0143 -0.0143 -0.65 0.0826 0.0825 2.01 0.9558 0.453 3186657 PK04_094172 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I15 compound treatment -0.0063 -0.00622 -0.29 0.0706 0.0705 1.71 1.0102 0.5814 3068574 PK04_094173 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I16 compound treatment 0.0387 0.0387 1.78 0.0436 0.0435 1.06 2.0038 0.9693 3186658 PK04_094174 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I17 compound treatment 0.0417 0.0417 1.91 0.0306 0.0305 0.74 1.8776 0.9148 3186659 PK04_094175 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I18 compound treatment -0.0073 -0.00726 -0.33 -0.0224 -0.0225 -0.55 -0.6225 -0.9717 3068575 PK04_094176 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I19 compound treatment -0.0133 -0.0133 -0.61 -0.0254 -0.0255 -0.62 -0.8686 -1.0 3186660 PK04_094177 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I20 compound treatment 0.0217 0.0217 1.0 0.0126 0.0125 0.3 0.9196 0.8825 3068577 PK04_094178 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I21 mock treatment -0.0173 -0.0173 -0.79 -0.0204 -0.0205 -0.5 -0.9124 -0.9752 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I22 mock treatment -0.0153 -0.0153 -0.7 -0.0294 -0.0295 -0.72 -1.0023 -0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I23 compound treatment -0.0243 -0.0243 -1.11 -0.0354 -0.0355 -0.86 -1.3972 -0.9921 3186661 PK04_094179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 I24 compound treatment 0.0767 0.0767 3.52 0.0366 0.0365 0.89 3.1156 0.8585 3186662 PK04_094180 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J01 compound treatment 0.0087 0.00874 0.4 -0.0014 -0.00151 -0.04 0.2574 0.6397 3068611 PK04_094181 CN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J02 compound treatment 0.0749 0.0749 3.44 0.0382 0.0381 0.93 3.0848 0.8668 3089770 PK04_094182 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J03 compound treatment 0.0699 0.0699 3.21 0.0482 0.0481 1.17 3.0946 0.9066 3068612 PK04_094183 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J04 compound treatment 0.0509 0.0509 2.34 0.0376 0.0375 0.91 2.2962 0.9158 3001007 PK04_094184 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J05 mock treatment 0.0038 0.00382 0.17 -0.0064 -0.00651 -0.16 0.0119 0.0503 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J06 mock treatment 8.0E-4 8.16E-4 0.04 -4.0E-4 -5.07E-4 -0.01 0.0177 0.4502 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J07 compound treatment 0.0639 0.0639 2.93 0.0632 0.0631 1.53 3.1579 0.9543 3186665 PK04_094185 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J08 compound treatment 0.0599 0.0599 2.75 0.0662 0.0661 1.61 3.0798 0.9673 3089771 PK04_094186 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J09 compound treatment 0.0389 0.0389 1.79 0.0366 0.0365 0.89 1.8899 0.9479 3186666 PK04_094187 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J10 compound treatment 0.0629 0.0629 2.89 0.1052 0.105 2.56 3.8476 0.9982 3089776 PK04_094188 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J11 compound treatment 0.0087 0.00878 0.4 0.0776 0.0775 1.88 1.6169 0.8392 3068615 PK04_094189 CCCN1C(=O)[C@]2(COC(=N2)c3ccc(OCCCO)cc3)Cc4ccccc14 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J12 compound treatment 0.0529 0.0529 2.43 0.1232 0.123 2.99 3.8328 0.9946 3001011 PK04_094190 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J13 compound treatment 0.0789 0.0789 3.62 0.1352 0.135 3.28 4.8822 0.9988 3068616 PK04_094191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J14 compound treatment 0.0539 0.0539 2.47 0.1162 0.116 2.82 3.7449 0.9978 3089772 PK04_094192 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J15 compound treatment 0.0649 0.0649 2.98 0.1022 0.102 2.48 3.8609 0.9959 3068617 PK04_094193 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J16 compound treatment 0.0679 0.0679 3.12 0.0952 0.0951 2.31 3.8378 0.9892 3089773 PK04_094194 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J17 compound treatment 0.0117 0.0117 0.54 0.0552 0.0551 1.34 1.3278 0.9197 3186732 PK04_094195 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J18 compound treatment 0.0679 0.0679 3.12 0.0512 0.0511 1.24 3.0813 0.9187 3089774 PK04_094196 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J19 compound treatment 0.0267 0.0267 1.23 0.0066 0.00649 0.16 0.9786 0.7916 3186733 PK04_094197 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J20 compound treatment 0.0669 0.0669 3.07 0.0702 0.0701 1.7 3.3755 0.9615 3089775 PK04_094198 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J21 mock treatment -2.0E-4 -1.84E-4 -0.01 6.0E-4 4.97E-4 0.01 0.0026 0.1752 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J22 mock treatment -0.0042 -0.00418 -0.19 -0.0174 -0.0175 -0.43 -0.4367 -0.9352 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J23 compound treatment -2.0E-4 -1.84E-4 -0.01 -0.0094 -0.00955 -0.23 -0.1701 -0.7323 3068619 PK04_094199 COC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 J24 compound treatment 0.0689 0.0689 3.16 0.0552 0.0551 1.34 3.1825 0.927 3089828 PK04_094200 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K01 compound treatment 0.0457 0.0457 2.1 0.0346 0.0345 0.84 2.0761 0.9191 3068620 PK04_094201 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K02 compound treatment 0.0077 0.00774 0.35 0.0066 0.00649 0.16 0.3625 0.9335 3186736 PK04_094202 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K03 compound treatment 0.0017 0.00174 0.08 0.0036 0.00349 0.08 0.1163 0.9995 3186737 PK04_094203 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K04 compound treatment -0.0052 -0.00518 -0.24 -0.0094 -0.00955 -0.23 -0.3322 -0.9999 3068660 PK04_094204 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K05 compound treatment 0.0057 0.00574 0.26 -0.0044 -0.00451 -0.11 0.1085 0.3808 3186738 PK04_094205 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K06 compound treatment -0.0032 -0.00318 -0.15 -0.0144 -0.0145 -0.35 -0.3527 -0.9238 3068661 PK04_094206 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K07 mock treatment -0.0062 -0.00618 -0.28 -0.0184 -0.0185 -0.45 -0.5187 -0.9752 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K08 mock treatment -0.0032 -0.00318 -0.15 -0.0124 -0.0125 -0.3 -0.3183 -0.9435 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K09 compound treatment 0.0899 0.0899 4.12 0.1182 0.118 2.87 4.9466 0.9843 3186739 PK04_094207 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K10 compound treatment -2.0E-4 -1.87E-4 -0.01 0.0176 0.0175 0.43 0.2947 0.6927 3186740 PK04_094208 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K11 compound treatment 0.0699 0.0699 3.21 0.1182 0.118 2.87 4.2981 0.9985 3068664 PK04_094209 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K12 compound treatment 0.0297 0.0297 1.36 0.0772 0.0771 1.87 2.2897 0.9878 3186741 PK04_094210 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K13 compound treatment 0.0167 0.0167 0.77 0.0686 0.0685 1.67 1.7203 0.9381 3068666 PK04_094211 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K14 compound treatment 0.1709 0.171 7.84 0.1812 0.181 4.4 8.6568 0.9628 3186742 PK04_094212 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K15 mock treatment -0.0063 -0.00622 -0.29 -4.0E-4 -5.07E-4 -0.01 -0.2105 -0.737 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K16 mock treatment -0.0072 -0.00718 -0.33 -0.0074 -0.00755 -0.18 -0.3627 -0.9618 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K17 compound treatment -0.0193 -0.0193 -0.88 -0.0334 -0.0335 -0.81 -1.2007 -0.9992 3186743 PK04_094213 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K18 compound treatment 0.0389 0.0389 1.79 0.0176 0.0175 0.43 1.5633 0.8517 3068667 PK04_094214 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K19 compound treatment -0.0062 -0.00618 -0.28 -0.0134 -0.0135 -0.33 -0.4327 -0.9973 3186744 PK04_094215 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K20 compound treatment 0.0457 0.0457 2.1 0.0246 0.0245 0.6 1.9041 0.8734 3186745 PK04_094216 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K21 compound treatment -0.0073 -0.00722 -0.33 -0.0144 -0.0145 -0.35 -0.4837 -0.9995 3068668 PK04_094217 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K22 compound treatment -0.0062 -0.00618 -0.28 -0.0204 -0.0205 -0.5 -0.5531 -0.9642 3186746 PK04_094218 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K23 mock treatment -0.0103 -0.0103 -0.47 -0.0164 -0.0165 -0.4 -0.6166 -0.9969 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 K24 mock treatment 0.0037 0.00374 0.17 -0.0094 -0.00951 -0.23 -0.0423 -0.1471 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L01 compound treatment 0.0117 0.0117 0.54 0.0156 0.0155 0.38 0.6469 0.9848 3068669 PK04_094219 CCOC(=O)N1C(N=C(N1C(=O)OCC)c2ccc(OCCCO)cc2)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L02 compound treatment 0.329 0.329 15.09 0.223 0.223 5.42 14.5014 0.9045 3001020 PK04_094220 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L03 compound treatment 0.0077 0.00778 0.36 -0.0064 -0.00647 -0.16 0.141 0.3617 3068670 PK04_094221 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L04 compound treatment 0.0829 0.0829 3.8 0.0582 0.0581 1.41 3.688 0.9091 3089829 PK04_094222 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L05 compound treatment 0.0107 0.0107 0.49 0.0096 0.00945 0.23 0.5106 0.9398 3186813 PK04_094223 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L06 compound treatment 0.0859 0.0859 3.94 0.0712 0.0711 1.73 4.0088 0.9316 3001022 PK04_094224 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L07 mock treatment 7.0E-4 7.36E-4 0.03 0.0076 0.00745 0.18 0.152 0.8247 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L08 mock treatment 0.0028 0.00282 0.13 0.0416 0.0415 1.01 0.8047 0.7912 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L09 compound treatment 0.0137 0.0137 0.63 0.0346 0.0345 0.84 1.0384 0.99 3067926 PK04_094225 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L10 compound treatment 0.1039 0.104 4.77 0.1262 0.126 3.07 5.5381 0.9772 3089768 PK04_094226 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L11 compound treatment 0.0127 0.0127 0.58 0.0696 0.0695 1.69 1.6078 0.8993 3186815 PK04_094227 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L12 compound treatment 0.0449 0.0449 2.06 0.1032 0.103 2.51 3.2296 0.9953 3089830 PK04_094228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L13 compound treatment 0.0067 0.00674 0.31 0.0606 0.0605 1.47 1.2585 0.8373 3067927 PK04_094229 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L14 compound treatment 0.0639 0.0639 2.93 0.1392 0.139 3.38 4.4646 0.9975 3089831 PK04_094230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L15 mock treatment 0.0047 0.00474 0.22 0.0486 0.0485 1.18 0.9873 0.8235 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L16 mock treatment 0.0037 0.00374 0.17 0.0336 0.0335 0.81 0.697 0.8375 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L17 compound treatment 0.0117 0.0117 0.54 0.0036 0.00349 0.08 0.4406 0.8087 3067928 PK04_094231 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L18 compound treatment 0.0739 0.0739 3.39 0.0982 0.0981 2.39 4.0839 0.9852 3001180 PK04_094232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L19 compound treatment 0.0017 0.00174 0.08 0.0386 0.0385 0.94 0.7181 0.7645 3067929 PK04_094233 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L20 compound treatment 0.1049 0.105 4.81 0.085 0.0849 2.06 4.8622 0.9286 3001092 PK04_094234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L21 compound treatment 0.0097 0.00974 0.45 -0.0114 -0.0115 -0.28 0.1179 0.2237 3067930 PK04_094235 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L22 compound treatment 0.0899 0.0899 4.12 0.0872 0.0871 2.12 4.4136 0.952 3001093 PK04_094236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L23 mock treatment 0.0107 0.0107 0.49 -0.0114 -0.0115 -0.28 0.1503 0.2654 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 L24 mock treatment 0.0147 0.0147 0.68 0.0066 0.00649 0.16 0.5895 0.8494 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M01 compound treatment 0.0377 0.0377 1.73 0.0476 0.0475 1.15 2.0402 0.9807 3067931 PK04_094237 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M02 compound treatment -3.0E-4 -2.64E-4 -0.01 0.0026 0.00249 0.06 0.0343 0.555 3186821 PK04_094238 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M03 compound treatment -0.0063 -0.00626 -0.29 -0.0114 -0.0115 -0.28 -0.401 -0.9999 3067933 PK04_094239 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M04 compound treatment -0.0052 -0.00518 -0.24 -0.0104 -0.0105 -0.26 -0.3487 -0.9994 3186822 PK04_094240 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCCN3CCOCC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M05 compound treatment -0.0093 -0.00922 -0.42 -0.0044 -0.00451 -0.11 -0.3766 -0.8619 3067934 PK04_094241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M06 compound treatment 0.0017 0.00174 0.08 -0.0024 -0.00247 -0.06 0.0139 0.1392 3186823 PK04_094242 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M07 compound treatment 0.0037 0.00374 0.17 -0.0054 -0.00551 -0.13 0.0265 0.1217 3186824 PK04_094243 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M08 compound treatment 0.0027 0.00274 0.13 0.0126 0.0125 0.3 0.3035 0.9235 3186825 PK04_094244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M09 mock treatment -0.0022 -0.00218 -0.1 0.0076 0.00749 0.18 0.058 0.2791 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M10 mock treatment -0.0072 -0.00718 -0.33 0.0216 0.0215 0.52 0.1366 0.2211 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M11 compound treatment 0.1059 0.106 4.86 0.1322 0.132 3.21 5.7061 0.9798 3067981 PK04_094245 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M12 compound treatment -0.0012 -0.00118 -0.05 0.0416 0.0415 1.01 0.675 0.6681 3186826 PK04_094246 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M13 mock treatment 8.0E-4 8.16E-4 0.04 0.0526 0.0525 1.28 0.929 0.7275 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M14 mock treatment -0.0042 -0.00418 -0.19 0.0646 0.0645 1.57 0.9732 0.616 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M15 compound treatment 0.0969 0.0969 4.45 0.1452 0.145 3.53 5.6371 0.9934 3067982 PK04_094247 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M16 compound treatment -0.0023 -0.00226 -0.1 -4.0E-4 -5.07E-4 -0.01 -0.0821 -0.7856 3186827 PK04_094248 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M17 compound treatment 0.0018 0.00182 0.08 -0.0074 -0.00751 -0.18 -0.0702 -0.3498 3067983 PK04_094249 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M18 compound treatment 0.0677 0.0677 3.11 0.0526 0.0525 1.28 3.0989 0.9228 3186828 PK04_094250 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M19 compound treatment 0.0017 0.00174 0.08 -0.0024 -0.00251 -0.06 0.0132 0.1315 3186829 PK04_094251 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M20 compound treatment 0.0127 0.0127 0.58 6.0E-4 4.93E-4 0.01 0.4214 0.7215 3067984 PK04_094252 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M21 compound treatment 0.0509 0.0509 2.34 0.0446 0.0445 1.08 2.4166 0.9388 3186907 PK04_094253 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M22 compound treatment 0.0147 0.0147 0.68 0.0186 0.0185 0.45 0.7958 0.9804 3067985 PK04_094254 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M23 compound treatment 0.0027 0.00274 0.13 -0.0194 -0.0195 -0.47 -0.2467 -0.5028 3186908 PK04_094255 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 M24 compound treatment 0.0227 0.0227 1.04 6.0E-4 4.93E-4 0.01 0.7457 0.7152 3186909 PK04_094256 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N01 compound treatment 0.0267 0.0267 1.23 -0.0014 -0.00151 -0.04 0.841 0.6857 3067986 PK04_094257 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N02 compound treatment 0.0467 0.0467 2.14 0.0216 0.0215 0.52 1.885 0.8545 3186910 PK04_094258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N03 compound treatment -0.0032 -0.00318 -0.15 -0.0124 -0.0125 -0.3 -0.3183 -0.9435 3067987 PK04_094259 CN(C)C(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N04 compound treatment -0.0072 -0.00718 -0.33 -0.0144 -0.0145 -0.35 -0.4824 -0.9994 3186911 PK04_094260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N05 compound treatment -2.0E-4 -1.84E-4 -0.01 -0.0124 -0.0125 -0.3 -0.221 -0.7264 3414052 PK04_094261 COC(=O)[C@@H]1N=C(O[C@@H]1C)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N06 compound treatment -0.0012 -0.00118 -0.05 -0.0084 -0.00855 -0.21 -0.1853 -0.8629 3186912 PK04_094262 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N07 compound treatment -0.0042 -0.00418 -0.19 -0.0154 -0.0155 -0.38 -0.4023 -0.9509 3186913 PK04_094263 OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N08 compound treatment 0.0207 0.0207 0.95 0.0126 0.0125 0.3 0.8872 0.8887 1952953 PK04_094264 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N09 mock treatment -0.0052 -0.00518 -0.24 -0.0154 -0.0155 -0.38 -0.4347 -0.9753 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N10 mock treatment 8.0E-4 8.16E-4 0.04 -4.0E-4 -5.07E-4 -0.01 0.0177 0.4502 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N11 compound treatment -0.0153 -0.0153 -0.7 -0.0044 -0.00455 -0.11 -0.5731 -0.8088 3068027 PK04_094265 CC(=O)OC[C@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N12 compound treatment 0.0217 0.0217 1.0 0.0256 0.0255 0.62 1.1431 0.9739 3186914 PK04_094266 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N13 mock treatment -0.0072 -0.00718 -0.33 -0.0044 -0.00451 -0.11 -0.3104 -0.8942 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N14 mock treatment -0.0062 -0.00618 -0.28 -4.0E-4 -5.07E-4 -0.01 -0.2092 -0.7372 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N15 compound treatment 0.0048 0.00482 0.22 0.0046 0.00449 0.11 0.2334 0.9473 3068028 PK04_094267 CC(=O)OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N16 compound treatment 0.0207 0.0207 0.95 0.0136 0.0135 0.33 0.9044 0.8991 3186915 PK04_094268 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N17 compound treatment -0.0032 -0.00318 -0.15 -0.0074 -0.00751 -0.18 -0.2323 -0.9939 3068029 PK04_094269 CC(=O)OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N18 compound treatment 0.0187 0.0187 0.86 0.0206 0.0205 0.5 0.9599 0.9664 1952947 PK04_094270 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@@H](Cc5ccccc5)C/C=C/C[C@H](Cc6ccccc6)C(=O)O[C@@H]14 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N19 compound treatment -0.0052 -0.00518 -0.24 -0.0084 -0.00855 -0.21 -0.315 -0.9978 3068030 PK04_094271 OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N20 compound treatment 0.0337 0.0337 1.55 0.0156 0.0155 0.38 1.3603 0.8543 3186916 PK04_094272 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N21 compound treatment -0.0123 -0.0123 -0.56 -0.0264 -0.0265 -0.64 -0.8534 -0.9977 3068031 PK04_094273 CC(=O)OC[C@@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N22 compound treatment 0.0437 0.0437 2.01 0.0306 0.0305 0.74 1.9424 0.9084 1952944 PK04_094274 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N23 compound treatment 0.0397 0.0397 1.82 0.0186 0.0185 0.45 1.6064 0.8559 3186917 PK04_094275 CC(=O)OC[C@H](C=C)N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 N24 compound treatment 0.0637 0.0637 2.92 0.0526 0.0525 1.28 2.9692 0.931 3413982 PK04_094276 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O01 compound treatment 0.0467 0.0467 2.14 0.0336 0.0335 0.81 2.0913 0.9122 3068032 PK04_094277 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O02 compound treatment 0.0307 0.0307 1.41 0.0266 0.0265 0.64 1.4521 0.9371 3186919 PK04_094278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O03 compound treatment 0.0078 0.00782 0.36 0.0066 0.00649 0.16 0.3651 0.9321 3068033 PK04_094279 NC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O04 compound treatment 0.0157 0.0157 0.72 0.0076 0.00745 0.18 0.6384 0.858 3186920 PK04_094280 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O05 compound treatment 0.0929 0.0929 4.26 0.0802 0.0801 1.95 4.3905 0.937 3068035 PK04_094281 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O06 compound treatment 0.0097 0.00974 0.45 -4.0E-4 -5.07E-4 -0.01 0.307 0.6873 3186921 PK04_094282 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O07 compound treatment 0.0087 0.00874 0.4 -0.0074 -0.00751 -0.18 0.1542 0.3503 3186922 PK04_094283 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O08 compound treatment 0.0107 0.0107 0.49 0.0166 0.0165 0.4 0.6317 0.9948 3068037 PK04_094284 CN(C)C(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O09 compound treatment 0.0237 0.0237 1.09 0.0116 0.0115 0.28 0.9673 0.8607 3186923 PK04_094285 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O10 compound treatment 0.0237 0.0237 1.09 0.0166 0.0165 0.4 1.0532 0.908 3068038 PK04_094286 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O11 mock treatment 0.0098 0.00982 0.45 0.0076 0.00745 0.18 0.4464 0.92 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O12 mock treatment 0.0048 0.00482 0.22 0.0026 0.00249 0.06 0.199 0.869 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O13 compound treatment 0.0097 0.00978 0.45 6.0E-4 4.89E-4 0.01 0.3254 0.7256 3186924 PK04_094287 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O14 compound treatment 0.0287 0.0287 1.32 0.0366 0.0365 0.89 1.5592 0.9815 3186925 PK04_094288 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O15 compound treatment 0.0267 0.0267 1.23 0.0316 0.0315 0.77 1.4084 0.9743 3187013 PK04_094289 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O16 compound treatment 0.0197 0.0197 0.91 0.0046 0.00449 0.11 0.7172 0.7867 3068077 PK04_094290 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O17 compound treatment -0.0093 -0.00926 -0.42 -0.0054 -0.00551 -0.13 -0.3951 -0.887 3187014 PK04_094291 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O18 compound treatment 0.0107 0.0107 0.49 0.0156 0.0155 0.38 0.6145 0.9913 3187015 PK04_094292 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O19 compound treatment -0.0083 -0.00822 -0.38 -0.0184 -0.0185 -0.45 -0.5849 -0.9961 3068081 PK04_094293 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O20 compound treatment 0.1329 0.133 6.1 0.1402 0.14 3.41 6.7198 0.9621 3187016 PK04_094294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O21 compound treatment 0.0038 0.00382 0.17 -0.0124 -0.0125 -0.3 -0.0913 -0.2602 3187017 PK04_094295 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O22 compound treatment 0.0447 0.0447 2.05 0.0336 0.0335 0.81 2.0264 0.9181 3068083 PK04_094296 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O23 compound treatment 0.0317 0.0317 1.46 0.0046 0.00449 0.11 1.1063 0.7581 3187018 PK04_094297 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 O24 compound treatment 0.0707 0.0707 3.24 0.0526 0.0525 1.28 3.1962 0.9169 3068084 PK04_094298 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P01 compound treatment 0.0557 0.0557 2.56 0.0586 0.0585 1.42 2.8129 0.9617 3187019 PK04_094299 CC(=O)OC[C@H](C=C)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P02 compound treatment 0.0187 0.0187 0.86 0.0156 0.0155 0.38 0.8739 0.9315 3413984 PK04_094300 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P03 compound treatment 0.0307 0.0307 1.41 6.0E-4 4.93E-4 0.01 1.0051 0.7131 3068086 PK04_094301 COc1ccc(CN([C@H](CO)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P04 compound treatment 0.0227 0.0227 1.04 0.0066 0.00649 0.16 0.8489 0.805 3413986 PK04_094302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P05 compound treatment 0.0157 0.0157 0.72 0.0176 0.0175 0.43 0.811 0.9682 3068087 PK04_094303 COc1cc(CN([C@@H](COC(=O)C)C=C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P06 compound treatment 0.0437 0.0437 2.01 0.0436 0.0435 1.06 2.1659 0.9553 1952975 PK04_094304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P07 compound treatment 0.0277 0.0277 1.27 0.0116 0.0115 0.28 1.097 0.8424 3068088 PK04_094305 OCCCNS(=O)(=O)c1ccc(Br)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P08 compound treatment 0.0457 0.0457 2.1 0.0396 0.0395 0.96 2.162 0.9373 3413993 PK04_094306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P09 compound treatment 0.0148 0.0148 0.68 0.0036 0.00349 0.08 0.5411 0.7892 3068089 PK04_094307 CC[Si](CC)(CC)OC[C@@H](C=C)N(Cc1ccc(OC(=O)C)c(OC)c1)S(=O)(=O)c2ccc(Br)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P10 compound treatment 0.0587 0.0587 2.69 0.0556 0.0555 1.35 2.8586 0.9489 1952969 PK04_094308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5ccccc5)C/C=C/C[C@@H](Cc6ccccc6)C(=O)O[C@@H]14 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P11 mock treatment 0.0097 0.00978 0.45 0.0076 0.00749 0.18 0.4458 0.9213 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P12 mock treatment 0.0137 0.0137 0.63 0.0056 0.00553 0.13 0.5405 0.8392 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P13 compound treatment 0.0217 0.0217 1.0 0.0156 0.0155 0.38 0.9712 0.9114 3068090 PK04_094309 COc1cc(CO)ccc1OC(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P14 compound treatment 0.0747 0.0747 3.43 0.0686 0.0685 1.67 3.601 0.945 3068091 PK04_094310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P15 compound treatment 0.1439 0.144 6.6 0.1272 0.127 3.09 6.8516 0.9402 3187025 PK04_094311 COc1ccc(CN(C2=CC[C@@]3(C(=O)N)C(=O)C(=C(Cl)C(=O)[C@]3(C2)C#N)Cl)S(=O)(=O)c4ccc(Br)cc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P16 compound treatment 0.0237 0.0237 1.09 0.0056 0.00549 0.13 0.8641 0.788 3187026 PK04_094312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P17 compound treatment 0.0277 0.0277 1.27 -4.0E-4 -5.07E-4 -0.01 0.8906 0.7002 3068092 PK04_094313 CC(C)(C)OC(=O)N1[C@H](COC1(C)C)C=C(Br)Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P18 compound treatment 0.0197 0.0197 0.91 0.0046 0.00453 0.11 0.7179 0.7874 3187027 PK04_094314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P19 compound treatment 0.0297 0.0297 1.36 0.0116 0.0115 0.28 1.1618 0.8347 1003211 PK04_094315 CNS(=O)(=O)c1ccc(C)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P20 compound treatment 0.0507 0.0507 2.33 0.0496 0.0495 1.2 2.4961 0.9529 3187028 PK04_094316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P21 compound treatment 0.0157 0.0157 0.72 0.0096 0.00953 0.23 0.6741 0.8895 3068127 PK04_094317 COc1cc(COC(=O)C)ccc1OC(=O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P22 compound treatment 0.0507 0.0507 2.33 0.0656 0.0655 1.59 2.7712 0.9829 3187029 PK04_094318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P23 compound treatment 0.0147 0.0147 0.68 0.0126 0.0125 0.3 0.6926 0.9349 3068129 PK04_094319 OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2094 P24 compound treatment 0.0407 0.0407 1.87 0.0616 0.0615 1.5 2.3781 0.9939 3413981 PK04_094320 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A01 compound treatment 0.0164 0.0139 0.64 0.0407 0.0389 0.95 1.1197 0.9818 3067957 PK04_095001 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A02 compound treatment 0.0314 0.0289 1.33 0.0427 0.0409 0.99 1.6405 0.9899 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A03 compound treatment 0.0524 0.0499 2.29 0.0437 0.0419 1.02 2.3386 0.9334 3067577 PK04_095003 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A04 compound treatment 0.0134 0.0109 0.5 0.0017 -1.02E-4 0.0 0.3524 0.7036 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A05 compound treatment 0.0801 0.0776 3.56 0.0647 0.0629 1.53 3.5978 0.9288 3186425 PK04_095005 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6I)c7ccc(cc7)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A06 compound treatment 0.0454 0.0429 1.97 0.0607 0.0589 1.43 2.4039 0.9878 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A07 compound treatment 0.0124 0.00992 0.45 0.0017 -1.02E-4 0.0 0.32 0.7032 3187427 PK04_095007 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A08 compound treatment 0.0714 0.0689 3.16 0.0597 0.0579 1.41 3.2298 0.9336 3187515 PK04_095008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6)c7ccc(cc7)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A09 compound treatment 0.0384 0.0359 1.65 0.0127 0.0109 0.26 1.3516 0.8102 3187425 PK04_095009 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A10 compound treatment 0.0434 0.0409 1.88 0.0337 0.0319 0.77 1.8748 0.9235 3068592 PK04_095010 CCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A11 compound treatment 0.0274 0.0249 1.14 0.0317 0.0299 0.73 1.3216 0.976 3187517 PK04_095011 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A12 compound treatment 0.0224 0.0199 0.91 0.0167 0.0149 0.36 0.9016 0.9177 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A13 mock treatment 0.0324 0.0299 1.37 0.0097 0.00786 0.19 1.1053 0.7979 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A14 mock treatment 0.0464 0.0439 2.01 0.0537 0.0519 1.26 2.316 0.9746 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A15 compound treatment 0.0264 0.0239 1.1 0.0457 0.0439 1.07 1.5299 0.9999 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A16 compound treatment 0.0314 0.0289 1.33 0.0357 0.0339 0.82 1.5201 0.9737 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A17 compound treatment 0.0224 0.0199 0.91 0.0367 0.0349 0.85 1.2455 0.9993 3187073 PK04_095015 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A18 compound treatment 0.0264 0.0239 1.1 0.0437 0.0419 1.02 1.4955 0.9993 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A19 compound treatment 0.0154 0.0129 0.59 0.0257 0.0239 0.58 0.8294 0.9999 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A20 compound treatment 0.0424 0.0399 1.83 0.0477 0.0459 1.12 2.0831 0.9718 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A21 compound treatment 0.0314 0.0289 1.33 0.0067 0.00486 0.12 1.0213 0.767 3068646 PK04_095019 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A22 compound treatment 0.0284 0.0259 1.19 0.0527 0.0509 1.24 1.7151 0.9998 3068651 PK04_095020 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A23 compound treatment 0.0934 0.0909 4.17 0.0957 0.0939 2.28 4.5621 0.9598 3187585 PK04_095021 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 A24 compound treatment 0.0284 0.0259 1.19 0.0347 0.0329 0.8 1.4056 0.9813 3187430 PK04_095022 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B01 compound treatment 0.0414 0.0389 1.78 0.0157 0.0139 0.34 1.5005 0.8261 3187519 PK04_095023 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B02 compound treatment 0.0094 0.00691 0.32 0.0027 9.08E-4 0.02 0.2397 0.7545 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B03 compound treatment 4.0E-4 -0.00208 -0.1 0.0227 0.0209 0.51 0.2914 0.5645 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B04 compound treatment 0.0044 0.00192 0.09 0.0107 0.00887 0.22 0.2148 0.9221 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B05 compound treatment 0.0254 0.0229 1.05 0.0167 0.0149 0.36 0.9989 0.8986 3068539 PK04_095027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(F)cc(c4)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B06 compound treatment 0.0094 0.00692 0.32 0.0317 0.0299 0.73 0.738 0.9311 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B07 compound treatment 0.0304 0.0279 1.28 0.0227 0.0209 0.51 1.2642 0.9179 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B08 compound treatment 0.0074 0.00492 0.23 0.0057 0.00387 0.09 0.2261 0.9247 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B09 compound treatment 0.0174 0.0149 0.68 0.0137 0.0119 0.29 0.6879 0.9263 3187432 PK04_095031 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B10 compound treatment 0.0334 0.0309 1.42 0.0407 0.0389 0.95 1.6709 0.9806 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B11 compound treatment 0.0104 0.00792 0.36 0.0097 0.00791 0.19 0.3928 0.9557 3187265 PK04_095033 CC(C)N1[C@H]([C@H](C(=O)NCCCN(C)C)c2ccccc2C1=O)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B12 compound treatment 0.0034 9.22E-4 0.04 0.0017 -1.32E-4 0.0 0.0276 0.6515 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B13 mock treatment 0.0104 0.00792 0.36 0.0157 0.0139 0.34 0.4953 0.9993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B14 mock treatment 0.0034 9.12E-4 0.04 0.0097 0.00787 0.19 0.1649 0.8418 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B15 compound treatment 0.0384 0.0359 1.65 0.0197 0.0179 0.43 1.472 0.8641 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B16 compound treatment -0.0026 -0.00508 -0.23 0.0167 0.0149 0.36 0.091 0.2116 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B17 compound treatment 0.0264 0.0239 1.1 0.0197 0.0179 0.43 1.0829 0.9178 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B18 compound treatment 0.0244 0.0219 1.01 0.0167 0.0149 0.36 0.9665 0.9047 3067610 PK04_095038 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(C7CC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B19 compound treatment 0.0194 0.0169 0.78 0.0227 0.0209 0.51 0.9075 0.9788 3068639 PK04_095039 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B20 compound treatment 0.0184 0.0159 0.73 0.0167 0.0149 0.36 0.7719 0.9474 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B21 compound treatment 0.0234 0.0209 0.96 0.0187 0.0169 0.41 0.9684 0.9281 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B22 compound treatment 0.0354 0.0329 1.51 0.0107 0.00887 0.22 1.22 0.8 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B23 compound treatment 0.0264 0.0239 1.1 0.0227 0.0209 0.51 1.1345 0.9386 3187355 PK04_095043 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCC(F)(F)F)c4ccccc4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 B24 compound treatment 0.0474 0.0449 2.06 0.0507 0.0489 1.19 2.2968 0.9658 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C01 compound treatment 0.0344 0.0319 1.46 0.0017 -1.32E-4 0.0 1.0328 0.7056 3187590 PK04_095045 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C02 compound treatment -0.0056 -0.00808 -0.37 0.0047 0.00286 0.07 -0.2128 -0.5646 3187180 PK04_095046 CC(C)NC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C03 compound treatment -6.0E-4 -0.00309 -0.14 0.0047 0.00286 0.07 -0.051 -0.3233 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C04 compound treatment -0.0676 -0.0701 -3.21 -0.0463 -0.0481 -1.17 -3.0998 -0.9064 3186427 PK04_095048 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C05 compound treatment -0.0146 -0.0171 -0.78 -0.0063 -0.0081 -0.2 -0.6931 -0.8582 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C06 compound treatment -0.0086 -0.0111 -0.51 0.0047 0.00286 0.07 -0.3104 -0.6048 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C07 compound treatment -0.0076 -0.0101 -0.46 -0.0103 -0.0121 -0.29 -0.5357 -0.9764 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C08 compound treatment -0.0026 -0.00508 -0.23 0.0027 8.68E-4 0.02 -0.1497 -0.6404 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C09 compound treatment -0.0116 -0.0141 -0.65 -0.0033 -0.00509 -0.12 -0.544 -0.8276 3068498 PK04_095053 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C10 compound treatment -0.0306 -0.0331 -1.52 -0.0243 -0.0261 -0.64 -1.5219 -0.9254 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C11 mock treatment -0.0146 -0.0171 -0.78 -0.0043 -0.00613 -0.15 -0.6592 -0.8269 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C12 mock treatment -0.0156 -0.0181 -0.83 -0.0063 -0.0081 -0.2 -0.7255 -0.8514 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C13 compound treatment -0.0036 -0.00609 -0.28 0.0037 0.0019 0.05 -0.1648 -0.5823 3187361 PK04_095055 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C14 compound treatment -0.0236 -0.0261 -1.2 -0.0073 -0.00913 -0.22 -1.0026 -0.8243 3068504 PK04_095056 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C15 mock treatment -0.0156 -0.0181 -0.83 -0.0053 -0.00713 -0.17 -0.7088 -0.8369 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C16 mock treatment -0.0056 -0.00809 -0.37 7.0E-4 -0.0011 -0.03 -0.2812 -0.7562 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C17 compound treatment -0.0176 -0.0201 -0.92 -0.0013 -0.0031 -0.08 -0.7044 -0.7625 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C18 compound treatment 0.0074 0.00492 0.23 0.0087 0.00691 0.17 0.2784 0.9894 3187359 PK04_095058 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C19 compound treatment -0.0086 -0.0111 -0.51 -0.0063 -0.00809 -0.2 -0.4987 -0.9146 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C20 compound treatment -0.0106 -0.0131 -0.6 -0.0053 -0.00709 -0.17 -0.546 -0.875 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C21 compound treatment -0.0056 -0.00809 -0.37 0.0057 0.00386 0.09 -0.1959 -0.5121 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C22 compound treatment -0.0076 -0.0101 -0.46 -0.0063 -0.00813 -0.2 -0.4669 -0.9281 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C23 compound treatment -0.0176 -0.0201 -0.92 -0.0033 -0.00509 -0.12 -0.7386 -0.795 3187509 PK04_095063 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)c4ccc(cc4)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 C24 compound treatment 0.0424 0.0399 1.83 0.0087 0.00686 0.17 1.4124 0.7683 3068474 PK04_095064 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D01 compound treatment 0.0524 0.0499 2.29 0.0337 0.0319 0.77 2.1667 0.8965 3068587 PK04_095065 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D02 compound treatment -0.0026 -0.00509 -0.23 0.0067 0.0049 0.12 -0.0808 -0.3083 3068318 PK04_095066 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D03 compound treatment 0.0084 0.00592 0.27 0.0087 0.00691 0.17 0.3108 0.9733 3187363 PK04_095067 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D04 compound treatment 0.0024 -7.77E-5 0.0 0.0097 0.00791 0.19 0.1334 0.6939 3186486 PK04_095068 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CCN7CCOCC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D05 compound treatment 0.0094 0.00692 0.32 0.0117 0.00987 0.24 0.3941 0.9905 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D06 compound treatment 0.0104 0.00792 0.36 0.0207 0.0189 0.46 0.5813 0.9933 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D07 compound treatment 0.0034 9.22E-4 0.04 0.0097 0.00791 0.19 0.1659 0.8425 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D08 compound treatment 0.0024 -8.77E-5 0.0 0.0077 0.00591 0.14 0.0987 0.687 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D09 compound treatment -0.0046 -0.00708 -0.32 0.0097 0.0079 0.19 -0.0937 -0.2485 3068609 PK04_095073 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D10 compound treatment -6.0E-4 -0.00308 -0.14 0.0037 0.0019 0.05 -0.0672 -0.4523 3186795 PK04_095074 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D11 mock treatment 0.0094 0.00691 0.32 0.0077 0.00591 0.14 0.3257 0.9359 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D12 mock treatment 0.0024 -7.77E-5 0.0 -3.0E-4 -0.0021 -0.05 -0.0387 -0.7546 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D13 compound treatment 0.0024 -8.77E-5 0.0 0.0127 0.0109 0.26 0.184 0.6963 3067964 PK04_095075 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D14 compound treatment 0.0134 0.0109 0.5 0.0057 0.0039 0.09 0.4212 0.8262 3068230 PK04_095076 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D15 mock treatment 0.0054 0.00291 0.13 0.0017 -1.02E-4 0.0 0.0927 0.6938 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D16 mock treatment 0.0044 0.00192 0.09 0.0047 0.00291 0.07 0.1123 0.994 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D17 compound treatment 0.0094 0.00692 0.32 0.0027 9.08E-4 0.02 0.2401 0.7545 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D18 compound treatment 0.0014 -0.00108 -0.05 0.0107 0.00887 0.22 0.1175 0.5313 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D19 compound treatment 0.0034 9.12E-4 0.04 0.0087 0.00691 0.17 0.1483 0.857 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D20 compound treatment -0.0066 -0.00909 -0.42 7.0E-4 -0.00113 -0.03 -0.3141 -0.7522 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D21 compound treatment 0.0104 0.00792 0.36 0.0087 0.0069 0.17 0.3755 0.9384 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D22 compound treatment 0.0114 0.00892 0.41 0.0117 0.00987 0.24 0.459 0.9677 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D23 compound treatment 0.0074 0.00491 0.23 0.0137 0.0119 0.29 0.3633 0.9925 3187357 PK04_095083 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 D24 compound treatment 0.0504 0.0479 2.2 0.0217 0.0199 0.48 1.8955 0.8424 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E01 mock treatment 0.0244 0.0219 1.01 -3.0E-4 -0.0021 -0.05 0.6747 0.6703 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E02 mock treatment 0.0064 0.00391 0.18 0.0037 0.0019 0.05 0.1595 0.861 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E03 compound treatment -0.0016 -0.00409 -0.19 0.0137 0.0119 0.29 0.0715 0.2078 3068636 PK04_095085 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E04 compound treatment 0.0104 0.00792 0.36 0.0187 0.0169 0.41 0.5469 0.9982 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E05 compound treatment 0.0434 0.0409 1.88 0.0677 0.0659 1.6 2.4594 0.9969 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E06 compound treatment 0.0374 0.0349 1.6 0.0477 0.0459 1.12 1.921 0.9844 3186428 PK04_095088 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E07 compound treatment 0.0054 0.00291 0.13 0.0157 0.0139 0.34 0.3329 0.9178 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E08 compound treatment 0.0134 0.0109 0.5 0.0147 0.0129 0.31 0.5754 0.9743 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E09 mock treatment 0.0164 0.0139 0.64 0.0077 0.00591 0.14 0.553 0.8451 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E10 mock treatment 0.0154 0.0129 0.59 0.0057 0.00391 0.1 0.4862 0.8101 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E11 compound treatment 0.0074 0.00491 0.23 0.0097 0.0079 0.19 0.2951 0.9968 3068004 PK04_095091 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E12 compound treatment 0.0194 0.0169 0.78 0.0187 0.0169 0.41 0.8387 0.9556 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E13 compound treatment 0.0044 0.00191 0.09 0.0127 0.0109 0.26 0.2489 0.8938 3187346 PK04_095093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCN3CCOCC3)c4ccccc4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E14 compound treatment 0.0084 0.00591 0.27 0.0157 0.0139 0.34 0.4301 0.9942 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E15 compound treatment 0.0361 0.0336 1.54 0.0493 0.0475 1.15 1.9063 0.9898 3067574 PK04_095095 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E16 compound treatment 0.0104 0.00792 0.36 0.0117 0.00987 0.24 0.4265 0.9797 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E17 mock treatment 0.0114 0.00892 0.41 0.0317 0.0299 0.73 0.8028 0.9631 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E18 mock treatment 0.0224 0.0199 0.91 0.0117 0.00987 0.24 0.8156 0.8635 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E19 compound treatment 0.0194 0.0169 0.78 0.0137 0.0119 0.29 0.7528 0.9092 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E20 compound treatment 0.0194 0.0169 0.78 0.0247 0.0229 0.56 0.9419 0.9866 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E21 compound treatment 0.0264 0.0239 1.1 0.0097 0.00791 0.19 0.9116 0.8186 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E22 compound treatment 0.0194 0.0169 0.78 0.0087 0.00691 0.17 0.6675 0.8407 3187591 PK04_095100 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E23 compound treatment 0.0154 0.0129 0.59 0.0107 0.00887 0.22 0.5715 0.9063 3187263 PK04_095101 CC(C)N1[C@H]([C@H](C(=O)NCc2ccccc2)c3ccccc3C1=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 E24 compound treatment 0.0394 0.0369 1.69 0.0487 0.0469 1.14 2.003 0.9814 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F01 mock treatment 0.0344 0.0319 1.46 -0.0123 -0.0141 -0.34 0.7921 0.5268 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F02 mock treatment -0.0216 -0.0241 -1.1 -0.0093 -0.0111 -0.27 -0.9714 -0.8547 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F03 compound treatment -0.0086 -0.0111 -0.51 0.0127 0.0109 0.26 -0.1727 -0.3013 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F04 compound treatment -0.0216 -0.0241 -1.1 -0.0123 -0.0141 -0.34 -1.0237 -0.8853 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F05 compound treatment -0.0166 -0.0191 -0.87 -0.0023 -0.0041 -0.1 -0.6891 -0.7827 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F06 compound treatment -0.0116 -0.0141 -0.65 -0.0063 -0.0081 -0.2 -0.5958 -0.8827 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F07 compound treatment 4.0E-4 -0.00208 -0.1 0.0057 0.00387 0.09 -9.0E-4 -0.0065 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F08 compound treatment -0.0126 -0.0151 -0.69 -0.0093 -0.0111 -0.27 -0.6798 -0.9159 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F09 mock treatment -0.0176 -0.0201 -0.92 -0.0073 -0.00909 -0.22 -0.8074 -0.8527 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F10 mock treatment -0.0136 -0.0161 -0.74 -0.0023 -0.0041 -0.1 -0.5919 -0.7955 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F11 compound treatment -0.0056 -0.00809 -0.37 -0.0023 -0.00409 -0.1 -0.3326 -0.8662 3187257 PK04_095109 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F12 compound treatment -0.0026 -0.00509 -0.23 -0.0033 -0.0051 -0.12 -0.2527 -0.9563 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F13 compound treatment -0.0106 -0.0131 -0.6 -0.0073 -0.0091 -0.22 -0.5805 -0.9082 3068554 PK04_095111 COCCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F14 compound treatment -0.0076 -0.0101 -0.46 -0.0073 -0.0091 -0.22 -0.4836 -0.943 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F15 compound treatment 0.0224 0.0199 0.91 0.0357 0.0339 0.82 1.2283 0.9987 3186423 PK04_095113 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F16 compound treatment 0.0044 0.00192 0.09 7.0E-4 -0.0011 -0.03 0.0434 0.4708 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F17 mock treatment -0.0016 -0.00409 -0.19 -0.0123 -0.0141 -0.34 -0.3755 -0.9594 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F18 mock treatment 0.0174 0.0149 0.68 -0.0063 -0.00809 -0.2 0.3447 0.4842 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F19 compound treatment 0.0444 0.0419 1.92 0.0347 0.0329 0.8 1.9244 0.9244 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F20 compound treatment -0.0076 -0.0101 -0.46 -0.0063 -0.00809 -0.2 -0.4662 -0.9275 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F21 compound treatment 0.0294 0.0269 1.23 0.0197 0.0179 0.43 1.1802 0.9017 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F22 compound treatment 0.0014 -0.00109 -0.05 0.0137 0.0119 0.29 0.1688 0.5763 3187524 PK04_095118 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F23 compound treatment 0.0084 0.00592 0.27 -0.0123 -0.0141 -0.34 -0.0509 -0.1163 3068017 PK04_095119 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)O)c4ccccc4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 F24 compound treatment 0.0484 0.0459 2.11 -0.0093 -0.0111 -0.27 1.2976 0.6112 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G01 compound treatment 0.0074 0.00492 0.23 -3.0E-4 -0.0021 -0.05 0.1235 0.5335 3186418 PK04_095121 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G02 compound treatment 0.0024 -8.77E-5 0.0 0.0047 0.0029 0.07 0.047 0.6657 3067966 PK04_095122 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCN3CCOCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G03 mock treatment 0.0104 0.00792 0.36 -0.0033 -0.0051 -0.12 0.1692 0.4407 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G04 mock treatment 0.0074 0.00491 0.23 0.0047 0.0029 0.07 0.2091 0.886 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G05 compound treatment 0.0074 0.00492 0.23 0.0157 0.0139 0.34 0.398 0.9809 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G06 compound treatment 0.0104 0.00792 0.36 -3.0E-4 -0.0021 -0.05 0.2207 0.6017 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G07 compound treatment 0.0154 0.0129 0.59 0.0137 0.0119 0.29 0.6231 0.9453 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G08 compound treatment 0.0194 0.0169 0.78 0.0057 0.00387 0.09 0.6152 0.787 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G09 compound treatment 0.0114 0.00892 0.41 0.0107 0.00887 0.22 0.4418 0.9552 3187442 PK04_095127 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G10 compound treatment 0.0194 0.0169 0.78 0.0067 0.0049 0.12 0.6329 0.8062 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G11 compound treatment 0.0064 0.00391 0.18 0.0027 8.98E-4 0.02 0.1423 0.7873 3187434 PK04_095129 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G12 compound treatment 0.0204 0.0179 0.82 0.0107 0.00887 0.22 0.7336 0.8634 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G13 compound treatment 0.0084 0.00591 0.27 0.0077 0.00591 0.14 0.2933 0.9559 3068507 PK04_095131 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G14 compound treatment 0.0124 0.00992 0.45 0.0117 0.00987 0.24 0.4914 0.9553 3187162 PK04_095132 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G15 compound treatment 0.0014 -0.00109 -0.05 0.0017 -1.02E-4 0.0 -0.037 -0.7414 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G16 compound treatment -0.0026 -0.00509 -0.23 -0.0013 -0.0031 -0.08 -0.2183 -0.8903 3187426 PK04_095134 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G17 compound treatment 0.0124 0.00992 0.45 0.0127 0.0109 0.26 0.5086 0.9666 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G18 compound treatment 0.0274 0.0249 1.14 0.0227 0.0209 0.51 1.1669 0.9332 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G19 mock treatment 0.0014 -0.00109 -0.05 0.0037 0.0019 0.05 -0.0026 -0.0388 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G20 mock treatment 0.0234 0.0209 0.96 -0.0023 -0.0041 -0.1 0.6079 0.6302 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G21 compound treatment 0.0244 0.0219 1.01 0.0077 0.00591 0.14 0.8124 0.8 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G22 compound treatment 0.0324 0.0299 1.37 0.0077 0.0059 0.14 1.0716 0.7768 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G23 compound treatment 0.0154 0.0129 0.59 0.0097 0.0079 0.19 0.5548 0.8907 3068478 PK04_095139 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 G24 compound treatment 0.0424 0.0399 1.83 0.0287 0.0269 0.65 1.7564 0.9036 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H01 compound treatment 0.0454 0.0429 1.97 0.0187 0.0169 0.41 1.6818 0.8365 3068149 PK04_095141 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H02 compound treatment 0.0184 0.0159 0.73 0.0267 0.0249 0.6 0.9438 0.9956 3068236 PK04_095142 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H03 mock treatment 0.0084 0.00591 0.27 0.0017 -9.22E-5 0.0 0.1901 0.7012 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H04 mock treatment 0.0034 9.12E-4 0.04 0.0037 0.00191 0.05 0.0624 0.9987 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H05 compound treatment 0.0154 0.0129 0.59 0.0157 0.0139 0.34 0.6574 0.9643 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H06 compound treatment -0.0056 -0.00808 -0.37 -0.0013 -0.00313 -0.08 -0.3158 -0.835 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H07 compound treatment 0.0214 0.0189 0.87 0.0187 0.0169 0.41 0.9036 0.9415 3068458 PK04_095145 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H08 compound treatment 0.0024 -7.77E-5 0.0 0.0087 0.00691 0.17 0.1162 0.692 3068401 PK04_095146 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H09 compound treatment 0.0044 0.00191 0.09 0.0157 0.0139 0.34 0.3004 0.8623 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H10 compound treatment 0.0154 0.0129 0.59 0.0197 0.0179 0.43 0.7262 0.9884 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H11 compound treatment 0.0144 0.0119 0.55 0.0217 0.0199 0.48 0.7282 0.9981 3187589 PK04_095149 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H12 compound treatment 0.0014 -0.00108 -0.05 0.0037 0.0019 0.05 -0.0023 -0.0342 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H13 compound treatment 0.0054 0.00292 0.13 0.0127 0.0109 0.26 0.2816 0.9505 3187261 PK04_095151 CC(C)N1[C@H]([C@H](C(=O)NC2CC2)c3ccccc3C1=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H14 compound treatment 0.0024 -7.77E-5 0.0 0.0107 0.00887 0.22 0.1499 0.6953 3186980 PK04_095152 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H15 compound treatment 0.0054 0.00292 0.13 0.0157 0.0139 0.34 0.3332 0.9183 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H16 compound treatment 0.0024 -7.77E-5 0.0 0.0107 0.00887 0.22 0.1499 0.6953 3186978 PK04_095154 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H17 compound treatment -6.0E-4 -0.00308 -0.14 0.0087 0.00687 0.17 0.0183 0.0836 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H18 compound treatment 0.0024 -7.77E-5 0.0 0.0057 0.00391 0.1 0.0647 0.6801 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H19 mock treatment 0.0094 0.00691 0.32 0.0027 8.68E-4 0.02 0.2391 0.7525 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H20 mock treatment 0.0014 -0.00109 -0.05 0.0057 0.00391 0.1 0.0319 0.2974 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H21 compound treatment 0.0094 0.00691 0.32 0.0077 0.00591 0.14 0.3257 0.9359 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H22 compound treatment 0.0114 0.00892 0.41 0.0107 0.00887 0.22 0.4418 0.9552 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H23 compound treatment 0.0124 0.00992 0.45 0.0057 0.00391 0.1 0.3889 0.8367 3068599 PK04_095159 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NC4CC4)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 H24 compound treatment 0.1084 0.106 4.86 0.0627 0.0609 1.48 4.4811 0.8825 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I01 compound treatment 0.0284 0.0259 1.19 7.0E-4 -0.00113 -0.03 0.8211 0.6905 3187165 PK04_095161 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I02 compound treatment -0.0256 -0.0281 -1.29 -0.0133 -0.0151 -0.37 -1.1706 -0.8742 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I03 compound treatment -0.0226 -0.0251 -1.15 -0.0203 -0.0221 -0.54 -1.1937 -0.9402 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I04 compound treatment -0.0216 -0.0241 -1.1 -0.0163 -0.0181 -0.44 -1.0925 -0.9189 3068019 PK04_095164 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I05 mock treatment -0.0156 -0.0181 -0.83 -0.0183 -0.0201 -0.49 -0.9323 -0.9684 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I06 mock treatment -0.0286 -0.0311 -1.43 -0.0213 -0.0231 -0.56 -1.4054 -0.9173 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I07 compound treatment -0.0086 -0.0111 -0.51 -0.0053 -0.00713 -0.17 -0.4821 -0.8975 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I08 compound treatment -0.0216 -0.0241 -1.1 -0.0103 -0.0121 -0.29 -0.9893 -0.8657 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I09 compound treatment 0.0074 0.00492 0.23 0.0077 0.00587 0.14 0.2605 0.9755 3067971 PK04_095167 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I10 compound treatment -0.0206 -0.0231 -1.06 -0.0093 -0.0111 -0.27 -0.9397 -0.8603 3068641 PK04_095168 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I11 compound treatment -0.0206 -0.0231 -1.06 -0.0133 -0.0151 -0.37 -1.0085 -0.9001 3187358 PK04_095169 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I12 compound treatment -0.0156 -0.0181 -0.83 -0.0103 -0.0121 -0.29 -0.7948 -0.9032 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I13 compound treatment -0.0236 -0.0261 -1.2 -0.0233 -0.0251 -0.61 -1.2777 -0.9514 3067962 PK04_095171 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I14 compound treatment -0.0256 -0.0281 -1.29 -0.0143 -0.0161 -0.39 -1.1878 -0.8825 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I15 compound treatment -0.0186 -0.0211 -0.97 -0.0173 -0.0191 -0.47 -1.0124 -0.9438 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I16 compound treatment -0.0196 -0.0221 -1.01 -0.0143 -0.0161 -0.39 -0.9932 -0.9148 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I17 compound treatment -0.0216 -0.0241 -1.1 -0.0173 -0.0191 -0.47 -1.1097 -0.9262 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I18 compound treatment -0.0106 -0.0131 -0.6 -0.0053 -0.00713 -0.17 -0.5467 -0.8757 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I19 compound treatment -0.0106 -0.0131 -0.6 -0.0073 -0.00913 -0.22 -0.5811 -0.9086 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I20 compound treatment -0.0296 -0.0321 -1.47 -0.0213 -0.0231 -0.56 -1.4378 -0.913 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I21 mock treatment -0.0066 -0.00908 -0.42 -0.0093 -0.0111 -0.27 -0.4857 -0.9783 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I22 mock treatment -0.0016 -0.00408 -0.19 -0.0103 -0.0121 -0.29 -0.3408 -0.9758 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I23 compound treatment -0.0176 -0.0201 -0.92 -0.0133 -0.0151 -0.37 -0.9112 -0.919 3068550 PK04_095179 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(C)C)C(=O)c3ccccc23)c4ccc(CO)cc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 I24 compound treatment 0.0174 0.0149 0.68 7.0E-4 -0.00113 -0.03 0.4644 0.6781 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J01 compound treatment 0.0324 0.0299 1.37 0.0087 0.0069 0.17 1.0888 0.7877 3187273 PK04_095181 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J02 compound treatment -0.0036 -0.00609 -0.28 -3.0E-4 -0.0021 -0.05 -0.2335 -0.8229 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J03 compound treatment 0.0014 -0.00109 -0.05 0.0037 0.0019 0.05 -0.0026 -0.0388 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J04 compound treatment 0.0014 -0.00109 -0.05 0.0027 8.98E-4 0.02 -0.0198 -0.3643 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J05 mock treatment -0.0066 -0.00909 -0.42 -0.0063 -0.0081 -0.2 -0.434 -0.9415 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J06 mock treatment -0.0046 -0.00709 -0.33 7.0E-4 -0.0011 -0.03 -0.2488 -0.7628 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J07 compound treatment 0.0064 0.00392 0.18 0.0197 0.0179 0.43 0.4344 0.9238 3186420 PK04_095185 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J08 compound treatment -0.0056 -0.00808 -0.37 0.0077 0.00591 0.14 -0.1603 -0.4036 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J09 compound treatment 0.0294 0.0269 1.23 0.0307 0.0289 0.7 1.3693 0.9642 3186426 PK04_095187 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J10 compound treatment -0.0076 -0.0101 -0.46 -3.0E-4 -0.0021 -0.05 -0.3632 -0.7805 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J11 compound treatment 0.0144 0.0119 0.55 0.0137 0.0119 0.29 0.5906 0.9554 3187270 PK04_095189 CC(C)NC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J12 compound treatment 0.0074 0.00492 0.23 0.0097 0.00791 0.19 0.2956 0.9968 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J13 compound treatment -0.0396 -0.0421 -1.93 -0.0223 -0.0241 -0.59 -1.7793 -0.8822 3186421 PK04_095191 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J14 compound treatment -0.0206 -0.0231 -1.06 -0.0103 -0.0121 -0.29 -0.9569 -0.871 3068150 PK04_095192 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J15 compound treatment -0.0146 -0.0171 -0.78 0.0047 0.0029 0.07 -0.5039 -0.6409 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J16 compound treatment -0.0156 -0.0181 -0.83 -0.0103 -0.0121 -0.29 -0.7948 -0.9032 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J17 compound treatment -0.0176 -0.0201 -0.92 -0.0143 -0.0161 -0.39 -0.9284 -0.9277 3067973 PK04_095195 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J18 compound treatment 0.0024 -8.77E-5 0.0 0.0037 0.0019 0.05 0.0298 0.643 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J19 compound treatment 0.0084 0.00591 0.27 0.0287 0.0269 0.65 0.6537 0.9241 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J20 compound treatment -0.0036 -0.00609 -0.28 0.0047 0.0029 0.07 -0.1476 -0.5126 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J21 mock treatment 0.0054 0.00291 0.13 -0.0033 -0.0051 -0.12 0.0067 0.0368 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J22 mock treatment -0.0026 -0.00509 -0.23 0.0037 0.0019 0.05 -0.1323 -0.5565 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J23 compound treatment 0.0164 0.0139 0.64 0.0037 0.0019 0.05 0.4841 0.7562 3187082 PK04_095199 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 J24 compound treatment 0.0504 0.0479 2.2 0.0117 0.00987 0.24 1.7236 0.7797 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K01 compound treatment 0.0144 0.0119 0.55 0.0097 0.0079 0.19 0.5224 0.9015 3187514 PK04_095201 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K02 compound treatment -6.0E-4 -0.00309 -0.14 0.0077 0.00587 0.14 8.0E-4 0.0038 3187168 PK04_095202 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccc(OC(F)(F)F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K03 compound treatment 0.0224 0.0199 0.91 0.0087 0.00687 0.17 0.7641 0.8227 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K04 compound treatment -0.0166 -0.0191 -0.87 -0.0123 -0.0141 -0.34 -0.8616 -0.9167 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K05 compound treatment -0.0176 -0.0201 -0.92 -0.0093 -0.0111 -0.27 -0.8417 -0.8774 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K06 compound treatment -0.0286 -0.0311 -1.43 -0.0123 -0.0141 -0.34 -1.2507 -0.8532 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K07 mock treatment -0.0116 -0.0141 -0.65 -0.0113 -0.0131 -0.32 -0.6823 -0.9473 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K08 mock treatment -0.0106 -0.0131 -0.6 -0.0073 -0.0091 -0.22 -0.5805 -0.9082 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K09 compound treatment -0.0186 -0.0211 -0.97 -0.0063 -0.00809 -0.2 -0.8226 -0.8339 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K10 compound treatment -0.0026 -0.00509 -0.23 0.0047 0.00286 0.07 -0.1158 -0.4758 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K11 compound treatment 0.0014 -0.00109 -0.05 0.0037 0.0019 0.05 -0.0026 -0.0388 3068556 PK04_095209 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K12 compound treatment 0.0304 0.0279 1.28 0.0367 0.0349 0.85 1.5049 0.98 3067978 PK04_095210 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K13 compound treatment -0.0116 -0.0141 -0.65 -0.0063 -0.00813 -0.2 -0.5963 -0.8832 3068499 PK04_095211 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K14 compound treatment -0.0026 -0.00508 -0.23 0.0147 0.0129 0.31 0.0566 0.1451 3068588 PK04_095212 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K15 mock treatment -0.0146 -0.0171 -0.78 -0.0053 -0.00709 -0.17 -0.6757 -0.8426 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K16 mock treatment -0.0076 -0.0101 -0.46 -0.0013 -0.0031 -0.08 -0.3804 -0.8117 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K17 compound treatment -0.0156 -0.0181 -0.83 -3.0E-4 -0.00213 -0.05 -0.6228 -0.7499 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K18 compound treatment -0.0386 -0.0411 -1.88 -0.0283 -0.0301 -0.73 -1.85 -0.9153 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K19 compound treatment -0.0076 -0.0101 -0.46 -3.0E-4 -0.0021 -0.05 -0.3632 -0.7805 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K20 compound treatment -0.0126 -0.0151 -0.69 -0.0063 -0.00813 -0.2 -0.6287 -0.8743 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K21 compound treatment -0.0086 -0.0111 -0.51 -0.0033 -0.00509 -0.12 -0.4471 -0.8543 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K22 compound treatment 0.0084 0.00591 0.27 0.0077 0.0059 0.14 0.2931 0.9557 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K23 mock treatment 0.0054 0.00292 0.13 -0.0053 -0.00713 -0.17 -0.0279 -0.1272 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 K24 mock treatment 0.0504 0.0479 2.2 0.0017 -1.02E-4 0.0 1.5521 0.7063 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L01 compound treatment 0.0174 0.0149 0.68 0.0027 8.98E-4 0.02 0.4993 0.7293 3187175 PK04_095219 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L02 compound treatment 0.0374 0.0349 1.6 0.0387 0.0369 0.9 1.7662 0.9624 3186714 PK04_095220 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L03 compound treatment 0.0064 0.00391 0.18 0.0077 0.00591 0.14 0.2284 0.9939 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L04 compound treatment -6.0E-4 -0.00308 -0.14 0.0047 0.0029 0.07 -0.05 -0.3168 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L05 compound treatment 0.0064 0.00392 0.18 0.0137 0.0119 0.29 0.3312 0.9741 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L06 compound treatment -6.0E-4 -0.00308 -0.14 -3.0E-4 -0.00213 -0.05 -0.1365 -0.9076 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L07 mock treatment 4.0E-4 -0.00208 -0.1 -3.0E-4 -0.00213 -0.05 -0.104 -0.9591 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L08 mock treatment -0.0026 -0.00509 -0.23 0.0077 0.00591 0.14 -0.0634 -0.2314 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L09 compound treatment -0.0226 -0.0251 -1.15 -0.0103 -0.0121 -0.29 -1.0217 -0.8606 3187518 PK04_095225 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L10 compound treatment 0.0134 0.0109 0.5 0.0157 0.0139 0.34 0.5926 0.9815 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L11 compound treatment 0.0094 0.00692 0.32 0.0077 0.00591 0.14 0.326 0.9357 3187076 PK04_095227 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L12 compound treatment -0.0026 -0.00508 -0.23 0.0017 -9.22E-5 0.0 -0.1662 -0.7139 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L13 compound treatment 0.0064 0.00392 0.18 0.0117 0.00987 0.24 0.2968 0.9899 3187347 PK04_095229 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(C)C)C(=O)c3ccccc32)c4ccc(CO)cc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L14 compound treatment 0.0024 -7.77E-5 0.0 0.0047 0.0029 0.07 0.0473 0.6705 3068194 PK04_095230 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(C)C)C4=O)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L15 mock treatment -6.0E-4 -0.00308 -0.14 0.0067 0.00491 0.12 -0.0154 -0.0834 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L16 mock treatment 0.0014 -0.00108 -0.05 0.0027 8.98E-4 0.02 -0.0195 -0.3611 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L17 compound treatment 0.0094 0.00692 0.32 0.0167 0.0149 0.36 0.4801 0.9979 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L18 compound treatment -0.0046 -0.00708 -0.32 0.0037 0.00187 0.05 -0.1974 -0.6023 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L19 compound treatment -0.0036 -0.00608 -0.28 0.0027 8.68E-4 0.02 -0.1822 -0.6517 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L20 compound treatment -0.0046 -0.00708 -0.32 0.0067 0.00491 0.12 -0.1451 -0.4197 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L21 compound treatment 0.0144 0.0119 0.55 0.0157 0.0139 0.34 0.625 0.973 3187163 PK04_095235 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L22 compound treatment 0.0084 0.00591 0.27 0.0057 0.00391 0.1 0.2589 0.9012 3186433 PK04_095236 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L23 mock treatment -0.0036 -0.00608 -0.28 0.0067 0.00491 0.12 -0.1127 -0.3717 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 L24 mock treatment 0.0524 0.0499 2.29 0.0017 -1.32E-4 0.0 1.6165 0.7061 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M01 compound treatment 0.0534 0.0509 2.34 0.0077 0.00586 0.14 1.7519 0.7488 3187444 PK04_095237 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M02 compound treatment 0.0054 0.00291 0.13 0.0047 0.0029 0.07 0.1443 0.9554 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M03 compound treatment -0.0016 -0.00409 -0.19 0.0027 8.98E-4 0.02 -0.1171 -0.6206 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M04 compound treatment 0.0044 0.00191 0.09 0.0047 0.0029 0.07 0.1118 0.9941 3068649 PK04_095240 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M05 compound treatment -0.0276 -0.0301 -1.38 -0.0103 -0.0121 -0.29 -1.1839 -0.8394 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M06 compound treatment 0.0084 0.00591 0.27 0.0067 0.0049 0.12 0.2759 0.9318 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M07 compound treatment 0.0084 0.00591 0.27 0.0017 -1.02E-4 0.0 0.19 0.7006 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M08 compound treatment -0.0126 -0.0151 -0.69 0.0047 0.0029 0.07 -0.4391 -0.6318 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M09 mock treatment 0.0024 -8.77E-5 0.0 -0.0013 -0.0031 -0.08 -0.0562 -0.7438 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M10 mock treatment -0.0096 -0.0121 -0.55 0.0027 8.98E-4 0.02 -0.3765 -0.6787 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M11 compound treatment 0.0154 0.0129 0.59 0.0247 0.0229 0.56 0.8122 0.9995 3186422 PK04_095245 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M12 compound treatment -0.0276 -0.0301 -1.38 -0.0163 -0.0181 -0.44 -1.287 -0.8888 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M13 mock treatment -0.0026 -0.00509 -0.23 -0.0083 -0.0101 -0.25 -0.3385 -0.9997 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M14 mock treatment 0.0084 0.00591 0.27 -0.0073 -0.0091 -0.22 0.0352 0.1006 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M15 compound treatment 0.0034 9.12E-4 0.04 -3.0E-4 -0.0021 -0.05 -0.0066 -0.0993 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M16 compound treatment 0.0154 0.0129 0.59 0.0127 0.0109 0.26 0.6059 0.9338 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M17 compound treatment -0.0046 -0.00708 -0.32 -0.0023 -0.00414 -0.1 -0.3007 -0.8849 3187431 PK04_095249 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M18 compound treatment 0.0074 0.00492 0.23 0.0167 0.0149 0.36 0.4152 0.9743 3187074 PK04_095250 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M19 compound treatment -0.0076 -0.0101 -0.46 0.0027 8.98E-4 0.02 -0.3117 -0.673 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M20 compound treatment 0.1371 0.135 6.17 0.1413 0.139 3.39 6.7631 0.9602 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M21 compound treatment -0.0066 -0.00909 -0.42 -0.0023 -0.0041 -0.1 -0.3652 -0.8523 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M22 compound treatment 0.0024 -7.77E-5 0.0 0.0057 0.0039 0.09 0.0645 0.68 3187428 PK04_095254 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M23 compound treatment -0.0066 -0.00909 -0.42 7.0E-4 -0.0011 -0.03 -0.3136 -0.751 3187081 PK04_095255 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 M24 compound treatment 0.0424 0.0399 1.83 0.0147 0.0129 0.31 1.5157 0.8161 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N01 compound treatment 0.0414 0.0389 1.78 0.0097 0.0079 0.19 1.3979 0.7787 3187360 PK04_095257 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N02 compound treatment -0.0016 -0.00409 -0.19 0.0057 0.0039 0.09 -0.0655 -0.312 3068231 PK04_095258 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N03 compound treatment 0.0124 0.00992 0.45 0.0097 0.0079 0.19 0.4575 0.9264 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N04 compound treatment 0.0084 0.00592 0.27 0.0277 0.0259 0.63 0.6368 0.9295 3187527 PK04_095260 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N05 compound treatment 0.0044 0.00191 0.09 0.0027 8.98E-4 0.02 0.0774 0.857 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N06 compound treatment 4.0E-4 -0.00209 -0.1 0.0037 0.0019 0.05 -0.0351 -0.3299 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N07 compound treatment 0.0134 0.0109 0.5 0.0107 0.00887 0.22 0.5066 0.9291 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N08 compound treatment 0.0094 0.00691 0.32 0.0127 0.0109 0.26 0.411 0.9959 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N09 mock treatment 0.0044 0.00192 0.09 -0.0083 -0.0101 -0.25 -0.1112 -0.4264 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N10 mock treatment 0.0034 9.12E-4 0.04 -0.0043 -0.0061 -0.15 -0.0753 -0.4887 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N11 compound treatment 4.0E-4 -0.00209 -0.1 0.0047 0.0029 0.07 -0.0179 -0.1503 3187070 PK04_095265 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N12 compound treatment -0.0086 -0.0111 -0.51 -0.0013 -0.0031 -0.08 -0.4125 -0.8033 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N13 mock treatment 0.0014 -0.00109 -0.05 0.0027 8.98E-4 0.02 -0.0198 -0.3643 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N14 mock treatment -0.0086 -0.0111 -0.51 0.0047 0.0029 0.07 -0.3097 -0.6033 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N15 compound treatment -0.0296 -0.0321 -1.47 -0.0133 -0.0151 -0.37 -1.3003 -0.8576 3186424 PK04_095267 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N16 compound treatment 0.0044 0.00191 0.09 -0.0033 -0.0051 -0.12 -0.0257 -0.1693 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N17 compound treatment 0.0144 0.0119 0.55 0.0167 0.0149 0.36 0.6422 0.9798 3068455 PK04_095269 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N18 compound treatment 4.0E-4 -0.00209 -0.1 -3.0E-4 -0.0021 -0.05 -0.1038 -0.9568 3068137 PK04_095270 CN(C)CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N19 compound treatment 0.0084 0.00591 0.27 0.0087 0.00686 0.17 0.3096 0.9727 3068647 PK04_095271 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N20 compound treatment 0.0244 0.0219 1.01 0.0227 0.0209 0.51 1.0696 0.9499 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N21 compound treatment 0.0044 0.00191 0.09 0.0127 0.0109 0.26 0.2489 0.8938 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N22 compound treatment -0.0016 -0.00409 -0.19 0.0037 0.0019 0.05 -0.0999 -0.5176 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N23 compound treatment 0.0114 0.00892 0.41 0.0247 0.0229 0.56 0.6825 0.9886 3068468 PK04_095275 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 N24 compound treatment 0.0584 0.0559 2.56 0.0287 0.0269 0.65 2.2752 0.8598 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O01 compound treatment 0.0544 0.0519 2.38 0.0447 0.0429 1.04 2.4206 0.9313 3068590 PK04_095277 CC(C)NC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O02 compound treatment 0.0264 0.0239 1.1 0.0147 0.0129 0.31 0.9969 0.8739 3067977 PK04_095278 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O03 compound treatment 0.0104 0.00792 0.36 0.0247 0.0229 0.56 0.6501 0.9787 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O04 compound treatment 0.0104 0.00792 0.36 0.0147 0.0129 0.31 0.4781 0.9972 3068637 PK04_095280 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O05 compound treatment 0.0184 0.0159 0.73 0.0257 0.0239 0.58 0.9267 0.9935 3068459 PK04_095281 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O06 compound treatment 0.0344 0.0319 1.46 0.0387 0.0369 0.9 1.669 0.9723 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O07 compound treatment 0.0114 0.00892 0.41 0.0137 0.0119 0.29 0.4934 0.9854 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O08 compound treatment 0.0094 0.00692 0.32 0.0177 0.0159 0.39 0.4973 0.9953 3187364 PK04_095284 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O09 compound treatment 0.0164 0.0139 0.64 0.0177 0.0159 0.39 0.7243 0.9709 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O10 compound treatment 0.0134 0.0109 0.5 0.0167 0.0149 0.36 0.6098 0.9872 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O11 mock treatment 0.0114 0.00892 0.41 0.0047 0.00291 0.07 0.3393 0.8172 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O12 mock treatment 0.0064 0.00391 0.18 0.0077 0.00591 0.14 0.2284 0.9939 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O13 compound treatment 0.0124 0.00992 0.45 0.0137 0.0119 0.29 0.5258 0.9759 3068644 PK04_095287 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O14 compound treatment 0.0164 0.0139 0.64 0.0227 0.0209 0.51 0.8102 0.9935 3068464 PK04_095288 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O15 compound treatment 0.0444 0.0419 1.92 0.0663 0.0645 1.57 2.4678 0.9949 3187516 PK04_095289 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O16 compound treatment 0.0204 0.0179 0.82 0.0257 0.0239 0.58 0.9915 0.9855 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O17 compound treatment 0.0134 0.0109 0.5 0.0097 0.00791 0.19 0.4901 0.9136 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O18 compound treatment 0.0094 0.00691 0.32 7.0E-4 -0.00113 -0.03 0.2047 0.6433 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O19 compound treatment 0.0204 0.0179 0.82 0.0087 0.00691 0.17 0.6999 0.8344 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O20 compound treatment 0.0054 0.00292 0.13 0.0057 0.0039 0.09 0.1618 0.9856 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O21 compound treatment 0.0104 0.00792 0.36 0.0227 0.0209 0.51 0.6157 0.9866 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O22 compound treatment 0.0284 0.0259 1.19 0.0157 0.0139 0.34 1.079 0.8732 3187161 PK04_095296 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O23 compound treatment 0.0224 0.0199 0.91 0.0197 0.0179 0.43 0.9532 0.9423 3187267 PK04_095297 CC(C)CNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 O24 compound treatment 0.0294 0.0269 1.23 0.0567 0.0549 1.33 1.8163 0.9992 3068502 PK04_095298 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P01 compound treatment 0.0354 0.0329 1.51 0.0427 0.0409 0.99 1.7702 0.9794 3068591 PK04_095299 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P02 compound treatment 0.0304 0.0279 1.28 0.0377 0.0359 0.87 1.5221 0.9825 3187521 PK04_095300 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P03 compound treatment 0.0494 0.0469 2.15 0.0517 0.0499 1.21 2.3789 0.9632 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P04 compound treatment 0.0434 0.0409 1.88 0.0167 0.0149 0.36 1.5825 0.8281 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P05 compound treatment 0.0574 0.0549 2.52 0.0627 0.0609 1.48 2.8274 0.9679 3067579 PK04_095303 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P06 compound treatment 0.0344 0.0319 1.46 0.0107 0.00887 0.22 1.1876 0.8026 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P07 compound treatment 0.0394 0.0369 1.69 0.0167 0.0149 0.36 1.4528 0.8392 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P08 compound treatment 0.0154 0.0129 0.59 0.0157 0.0139 0.34 0.6574 0.9643 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P09 compound treatment 0.0554 0.0529 2.43 0.0177 0.0159 0.39 1.9888 0.8094 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P10 compound treatment 0.0714 0.0689 3.16 0.1057 0.104 2.53 4.0207 0.9938 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P11 mock treatment 0.0294 0.0269 1.23 0.0147 0.0129 0.31 1.0942 0.8592 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P12 mock treatment 0.0344 0.0319 1.46 0.0617 0.0599 1.46 2.0644 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P13 compound treatment 0.0284 0.0259 1.19 0.0197 0.0179 0.43 1.1477 0.9069 3187510 PK04_095309 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P14 compound treatment -0.0116 -0.0141 -0.65 -0.0063 -0.00813 -0.2 -0.5963 -0.8832 3186495 PK04_095310 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCN5CCOCC5)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P15 compound treatment 0.0444 0.0419 1.92 0.0287 0.0269 0.65 1.8213 0.897 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P16 compound treatment 0.0164 0.0139 0.64 0.0137 0.0119 0.29 0.6555 0.9356 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P17 compound treatment 0.0254 0.0229 1.05 0.0327 0.0309 0.75 1.274 0.9864 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P18 compound treatment 0.0274 0.0249 1.14 0.0417 0.0399 0.97 1.4936 0.9966 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P19 compound treatment 0.0244 0.0219 1.01 0.0247 0.0229 0.56 1.104 0.961 3187513 PK04_095315 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P20 compound treatment 0.0234 0.0209 0.96 0.0597 0.0579 1.41 1.6733 0.9826 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P21 compound treatment 0.0334 0.0309 1.42 0.0367 0.0349 0.85 1.6022 0.9698 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P22 compound treatment -6.0E-4 -0.00308 -0.14 0.0367 0.0349 0.85 0.4997 0.5814 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P23 compound treatment 0.0334 0.0309 1.42 0.0417 0.0399 0.97 1.6881 0.9828 3068469 PK04_095319 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2095 P24 compound treatment 0.0264 0.0239 1.1 0.0397 0.0379 0.92 1.4268 0.9962 3186794 PK04_095320 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A01 compound treatment 0.0013 0.00198 0.09 0.0389 0.0389 0.95 0.733 0.7715 3186490 PK04_096001 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A02 compound treatment 0.0033 0.00399 0.18 0.0059 0.00589 0.14 0.2306 0.9926 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A03 compound treatment -0.0087 -0.00799 -0.37 0.0109 0.0109 0.26 -0.0717 -0.1585 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A04 compound treatment 0.0383 0.039 1.79 0.0049 0.00491 0.12 1.3497 0.7526 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A05 compound treatment 0.0033 0.00398 0.18 -0.0031 -0.00312 -0.08 0.0754 0.3814 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A06 compound treatment 0.0263 0.027 1.24 0.0109 0.0109 0.26 1.0635 0.8393 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A07 compound treatment -0.0047 -0.00398 -0.18 0.0069 0.00689 0.17 -0.0106 -0.0428 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A08 compound treatment 0.0353 0.036 1.65 0.0269 0.0269 0.65 1.6305 0.9178 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A09 compound treatment 3.0E-4 9.81E-4 0.04 0.0049 0.00491 0.12 0.1162 0.9111 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A10 compound treatment 0.0113 0.012 0.55 0.0279 0.0279 0.68 0.8694 0.9947 3186633 PK04_096010 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5C(F)(F)F)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A11 compound treatment 0.0163 0.017 0.78 -0.0021 -0.00211 -0.05 0.5156 0.6591 3186986 PK04_096011 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A12 compound treatment 0.0113 0.012 0.55 0.0019 0.00189 0.05 0.4222 0.7633 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A13 mock treatment 0.0023 0.00302 0.14 -0.0031 -0.00311 -0.08 0.0445 0.2816 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A14 mock treatment 0.0133 0.014 0.64 0.0019 0.0019 0.05 0.4873 0.7559 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A15 compound treatment 0.0203 0.021 0.96 -1.0E-4 -1.13E-4 0.0 0.6797 0.7051 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A16 compound treatment 0.0143 0.015 0.69 0.0049 0.0049 0.12 0.5713 0.8172 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A17 compound treatment 0.0263 0.027 1.24 -0.0051 -0.00511 -0.12 0.7883 0.633 3186485 PK04_096015 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A18 compound treatment 0.0323 0.033 1.51 0.0119 0.0119 0.29 1.2753 0.8272 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A19 compound treatment 0.0533 0.054 2.48 0.0049 0.00489 0.12 1.8357 0.7402 3068405 PK04_096017 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A20 compound treatment 0.0553 0.056 2.57 0.0159 0.0159 0.39 2.0898 0.8044 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A21 compound treatment 0.0323 0.033 1.51 0.0019 0.00189 0.05 1.1032 0.7282 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A22 compound treatment 0.0103 0.011 0.51 0.0299 0.0299 0.73 0.8714 0.9842 3068200 PK04_096020 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCCN(C)C)C4=O)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A23 compound treatment 0.0203 0.021 0.96 -0.0021 -0.00212 -0.05 0.6451 0.6683 3068358 PK04_096021 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 A24 compound treatment 0.0143 0.015 0.69 0.0149 0.0149 0.36 0.7432 0.955 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B01 compound treatment 0.0253 0.026 1.19 0.0089 0.00889 0.22 0.9966 0.8218 3187511 PK04_096023 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCC(F)(F)F)c3ccc(cc3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B02 compound treatment 0.0013 0.00198 0.09 0.0059 0.00588 0.14 0.1653 0.9761 3187030 PK04_096024 OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B03 compound treatment 0.0133 0.014 0.64 0.0109 0.0109 0.26 0.642 0.9232 3187169 PK04_096025 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B04 compound treatment -0.0147 -0.014 -0.64 -0.0031 -0.0031 -0.08 -0.5066 -0.7849 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B05 compound treatment 0.0163 0.017 0.78 0.0219 0.0219 0.53 0.9284 0.9826 3068457 PK04_096027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B06 compound treatment 0.0033 0.00398 0.18 0.0019 0.00189 0.05 0.1615 0.8582 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B07 compound treatment 0.0063 0.00698 0.32 0.0019 0.00189 0.05 0.2588 0.8003 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B08 compound treatment -0.0137 -0.013 -0.6 -0.0031 -0.0031 -0.08 -0.4742 -0.7904 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B09 compound treatment 0.0293 0.03 1.38 0.0309 0.0309 0.75 1.5047 0.9594 3068505 PK04_096031 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B10 compound treatment 0.0043 0.00501 0.23 0.0149 0.0149 0.36 0.4186 0.9759 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B11 compound treatment 0.0173 0.018 0.83 0.0259 0.0259 0.63 1.0296 0.991 3068374 PK04_096033 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B12 compound treatment -0.0377 -0.037 -1.7 -0.0351 -0.0351 -0.85 -1.8026 -0.9495 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B13 mock treatment 0.0123 0.013 0.6 0.0019 0.0019 0.05 0.4548 0.7595 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B14 mock treatment 0.0103 0.011 0.51 0.0139 0.0139 0.34 0.5963 0.9808 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B15 compound treatment 0.0073 0.00801 0.37 0.0199 0.0199 0.48 0.6019 0.9908 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B16 compound treatment -0.0217 -0.021 -0.96 -0.0121 -0.0121 -0.29 -0.8883 -0.883 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B17 compound treatment 0.0223 0.023 1.06 0.0179 0.0179 0.44 1.0542 0.9232 3068608 PK04_096037 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B18 compound treatment -0.0227 -0.022 -1.01 -0.0291 -0.0291 -0.71 -1.213 -0.985 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B19 compound treatment 0.0153 0.016 0.73 0.0279 0.0279 0.68 0.9991 0.9992 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B20 compound treatment 0.0063 0.00701 0.32 0.0069 0.00688 0.17 0.3456 0.9536 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B21 compound treatment 0.0253 0.026 1.19 0.0079 0.00788 0.19 0.9792 0.8102 3068424 PK04_096041 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B22 compound treatment -0.0157 -0.015 -0.69 -0.0231 -0.0231 -0.56 -0.8829 -0.995 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B23 compound treatment 0.0173 0.018 0.83 0.0279 0.0279 0.68 1.064 0.9952 3187072 PK04_096043 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 B24 compound treatment 0.0413 0.042 1.93 0.0229 0.0229 0.56 1.7562 0.8756 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C01 compound treatment -0.0057 -0.00498 -0.23 -0.0061 -0.0061 -0.15 -0.2664 -0.9782 3068218 PK04_096045 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C02 compound treatment -0.0057 -0.00498 -0.23 -0.0021 -0.0021 -0.05 -0.1976 -0.8445 3186566 PK04_096046 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C03 compound treatment 0.0123 0.013 0.6 0.0119 0.0119 0.29 0.6268 0.9447 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C04 compound treatment -0.0157 -0.015 -0.69 0.0039 0.00388 0.09 -0.419 -0.6044 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C05 compound treatment -0.0087 -0.00799 -0.37 -0.0041 -0.00411 -0.1 -0.3297 -0.8684 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C06 compound treatment -0.0027 -0.00199 -0.09 -0.0041 -0.00411 -0.1 -0.1352 -0.9989 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C07 compound treatment -0.0127 -0.012 -0.55 -0.0091 -0.00911 -0.22 -0.5451 -0.9203 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C08 compound treatment 0.0053 0.00602 0.28 0.0229 0.0229 0.56 0.5889 0.9476 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C09 compound treatment 0.0063 0.00698 0.32 0.0119 0.0119 0.29 0.4309 0.9987 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C10 compound treatment -0.0097 -0.00899 -0.41 -1.0E-4 -1.13E-4 0.0 -0.2934 -0.7118 3186976 PK04_096054 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C11 mock treatment -0.0137 -0.013 -0.6 -0.0151 -0.0151 -0.37 -0.6805 -0.9731 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C12 mock treatment -0.0117 -0.011 -0.5 -0.0041 -0.00411 -0.1 -0.4267 -0.8313 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C13 compound treatment -0.0187 -0.018 -0.82 -0.0111 -0.0111 -0.27 -0.7739 -0.892 3186974 PK04_096055 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C14 compound treatment -0.0047 -0.00399 -0.18 -0.0071 -0.00712 -0.17 -0.2518 -0.9996 3186876 PK04_096056 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C15 mock treatment 0.0113 0.012 0.55 -0.0171 -0.0171 -0.42 0.0957 0.1387 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C16 mock treatment -0.0127 -0.012 -0.55 -0.0011 -0.00111 -0.03 -0.4075 -0.741 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C17 compound treatment 0.0033 0.00398 0.18 0.0019 0.00189 0.05 0.1615 0.8582 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C18 compound treatment -0.0077 -0.00699 -0.32 9.0E-4 8.88E-4 0.02 -0.2114 -0.658 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C19 compound treatment -0.0147 -0.014 -0.64 -0.0081 -0.00812 -0.2 -0.5929 -0.884 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C20 compound treatment -0.0057 -0.00499 -0.23 -0.0171 -0.0171 -0.42 -0.4558 -0.9604 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C21 compound treatment 0.0073 0.00801 0.37 0.0089 0.00888 0.22 0.4124 0.9679 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C22 compound treatment -0.0057 -0.00499 -0.23 -0.0051 -0.0051 -0.12 -0.2495 -0.9587 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C23 compound treatment -0.0117 -0.011 -0.5 -0.0061 -0.00612 -0.15 -0.4613 -0.8786 3186800 PK04_096063 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 C24 compound treatment -0.0157 -0.015 -0.69 -0.0121 -0.0121 -0.29 -0.6938 -0.9284 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D01 compound treatment 0.0083 0.00898 0.41 0.0019 0.00189 0.05 0.3237 0.7811 3068407 PK04_096065 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D02 compound treatment -0.0077 -0.00701 -0.32 -0.0111 -0.0111 -0.27 -0.4181 -0.9962 3187117 PK04_096066 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D03 compound treatment 0.0143 0.015 0.69 0.0199 0.0199 0.48 0.8292 0.9851 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D04 compound treatment -0.0217 -0.021 -0.96 -0.0181 -0.0181 -0.44 -0.9915 -0.9372 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D05 compound treatment 0.0143 0.015 0.69 0.0119 0.0119 0.29 0.6916 0.9257 3187075 PK04_096069 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D06 compound treatment -0.0037 -0.00302 -0.14 0.0049 0.00489 0.12 -0.0139 -0.0759 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D07 compound treatment 0.0113 0.012 0.55 0.0109 0.0109 0.26 0.5772 0.9436 3068634 PK04_096071 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D08 compound treatment 0.0013 0.00198 0.09 0.0059 0.00588 0.14 0.1653 0.9761 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D09 compound treatment 0.0213 0.022 1.01 0.0349 0.0349 0.85 1.314 0.9963 3067975 PK04_096073 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D10 compound treatment -0.0217 -0.021 -0.96 -0.0241 -0.0241 -0.59 -1.0946 -0.9718 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D11 mock treatment 0.0053 0.00601 0.28 0.0139 0.0139 0.34 0.4339 0.9949 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D12 mock treatment 0.0083 0.00901 0.41 0.0019 0.00189 0.05 0.3246 0.7808 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D13 compound treatment 0.0093 0.00998 0.46 0.0189 0.0189 0.46 0.6486 1.0 3187429 PK04_096075 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D14 compound treatment 0.0073 0.00801 0.37 0.0039 0.00389 0.09 0.3266 0.861 3187119 PK04_096076 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D15 mock treatment 0.0053 0.00598 0.27 -0.0011 -0.00111 -0.03 0.1748 0.6343 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D16 mock treatment 0.0103 0.011 0.51 0.0119 0.0119 0.29 0.5619 0.965 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D17 compound treatment 0.0133 0.014 0.64 0.0049 0.0049 0.12 0.5388 0.8241 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D18 compound treatment -0.0217 -0.021 -0.96 -0.0191 -0.0191 -0.46 -1.0087 -0.9442 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D19 compound treatment 0.0073 0.00798 0.37 0.0099 0.00988 0.24 0.4286 0.9791 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D20 compound treatment -0.0157 -0.015 -0.69 -0.0161 -0.0161 -0.39 -0.7625 -0.9645 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D21 compound treatment 0.0333 0.034 1.56 0.0069 0.00688 0.17 1.2214 0.7784 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D22 compound treatment 0.0033 0.00402 0.18 -0.0011 -0.0011 -0.03 0.1114 0.598 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D23 compound treatment 0.0153 0.016 0.73 0.0259 0.0259 0.63 0.9648 0.9971 3068462 PK04_096083 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 D24 compound treatment 0.0223 0.023 1.06 -0.0011 -0.0011 -0.03 0.7275 0.6889 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E01 mock treatment -0.0057 -0.00502 -0.23 -0.0031 -0.00311 -0.08 -0.2162 -0.8926 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E02 mock treatment 0.0063 0.00701 0.32 0.0109 0.0109 0.26 0.4147 0.9954 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E03 compound treatment -7.0E-4 2.13E-5 0.0 9.0E-4 8.97E-4 0.02 0.0161 0.738 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E04 compound treatment 0.0243 0.025 1.15 0.0269 0.0269 0.65 1.2738 0.9645 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E05 compound treatment 0.0143 0.015 0.69 0.0129 0.0129 0.31 0.7088 0.9365 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E06 compound treatment 0.0123 0.013 0.6 -1.0E-4 -1.13E-4 0.0 0.4203 0.7039 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E07 compound treatment -0.0087 -0.00801 -0.37 0.0129 0.0129 0.31 -0.0379 -0.0786 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E08 compound treatment -0.0037 -0.00302 -0.14 0.0099 0.0099 0.24 0.0723 0.2604 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E09 mock treatment 0.0023 0.00298 0.14 0.0019 0.00189 0.05 0.1291 0.8954 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E10 mock treatment 0.0163 0.017 0.78 -0.0011 -0.00109 -0.03 0.5331 0.6826 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E11 compound treatment -0.0067 -0.00601 -0.28 -0.0051 -0.00511 -0.12 -0.2827 -0.9353 3186717 PK04_096091 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E12 compound treatment 0.0113 0.012 0.55 0.0469 0.0469 1.14 1.1961 0.9444 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E13 compound treatment -0.0137 -0.013 -0.6 0.0139 0.0139 0.34 -0.1819 -0.2658 3068273 PK04_096093 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E14 compound treatment 0.0323 0.033 1.51 0.0029 0.00288 0.07 1.1202 0.739 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E15 compound treatment -7.0E-4 -1.87E-5 0.0 0.0059 0.00588 0.14 0.1004 0.7029 3068408 PK04_096095 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E16 compound treatment 0.0073 0.00801 0.37 0.0089 0.00888 0.22 0.4124 0.9679 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E17 mock treatment 0.0043 0.00502 0.23 0.0119 0.0119 0.29 0.3674 0.9936 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E18 mock treatment 0.0123 0.013 0.6 0.0029 0.0029 0.07 0.472 0.7851 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E19 compound treatment 0.0043 0.00501 0.23 0.0029 0.00288 0.07 0.212 0.8824 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E20 compound treatment 0.0203 0.021 0.96 0.0039 0.00389 0.09 0.7485 0.7727 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E21 compound treatment 0.0163 0.017 0.78 0.0149 0.0149 0.36 0.8081 0.9391 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E22 compound treatment 0.0043 0.00501 0.23 0.0149 0.0149 0.36 0.4186 0.9759 3186789 PK04_096100 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E23 compound treatment -0.0077 -0.00698 -0.32 0.0059 0.0059 0.14 -0.1249 -0.3561 3186803 PK04_096101 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 E24 compound treatment -0.0077 -0.00702 -0.32 -0.0071 -0.00712 -0.17 -0.35 -0.9577 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F01 mock treatment -0.0047 -0.00398 -0.18 -0.0061 -0.0061 -0.15 -0.2339 -0.9947 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F02 mock treatment -0.0067 -0.00598 -0.27 -0.0101 -0.0101 -0.25 -0.3676 -0.9985 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F03 compound treatment 0.0093 0.00998 0.46 -0.0041 -0.00412 -0.1 0.2528 0.5395 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F04 compound treatment -0.0207 -0.02 -0.92 -0.0171 -0.0171 -0.42 -0.9419 -0.9361 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F05 compound treatment 0.0113 0.012 0.55 0.0529 0.0529 1.29 1.2993 0.9285 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F06 compound treatment -0.0527 -0.052 -2.38 -0.0481 -0.0481 -1.17 -2.5125 -0.9463 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F07 compound treatment -7.0E-4 1.13E-5 0.0 0.0029 0.00289 0.07 0.05 0.7123 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F08 compound treatment -0.0137 -0.013 -0.6 -0.0121 -0.0121 -0.29 -0.6289 -0.9473 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F09 mock treatment 3.0E-4 9.81E-4 0.04 -0.0131 -0.0131 -0.32 -0.1935 -0.6013 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F10 mock treatment -0.0097 -0.00898 -0.41 -0.0061 -0.00612 -0.15 -0.3964 -0.9054 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F11 compound treatment -0.0127 -0.012 -0.55 -0.0141 -0.0141 -0.34 -0.6309 -0.9743 3187438 PK04_096109 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F12 compound treatment -0.0107 -0.00998 -0.46 -0.0121 -0.0121 -0.29 -0.5316 -0.9772 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F13 compound treatment -0.0037 -0.00302 -0.14 0.0049 0.00489 0.12 -0.0139 -0.0759 3068559 PK04_096111 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4CCCCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F14 compound treatment -0.0077 -0.00701 -0.32 0.0019 0.00189 0.05 -0.1948 -0.6 3068864 PK04_096112 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F15 compound treatment 0.0103 0.011 0.51 0.0059 0.0059 0.14 0.4588 0.8733 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F16 compound treatment -0.0157 -0.015 -0.69 -0.0011 -0.0011 -0.03 -0.5046 -0.7341 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F17 mock treatment -0.0097 -0.00902 -0.41 -0.0111 -0.0111 -0.27 -0.4833 -0.9786 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F18 mock treatment -0.0067 -0.00602 -0.28 -0.0021 -0.00211 -0.05 -0.2315 -0.8245 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F19 compound treatment -0.0207 -0.02 -0.92 -0.0111 -0.0111 -0.27 -0.8387 -0.8781 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F20 compound treatment -0.0087 -0.00801 -0.37 -0.0011 -0.0011 -0.03 -0.2786 -0.7567 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F21 compound treatment -0.0017 -9.79E-4 -0.04 9.0E-4 8.97E-4 0.02 -0.0163 -0.3267 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F22 compound treatment -0.0327 -0.032 -1.47 -0.0271 -0.0271 -0.66 -1.5029 -0.9348 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F23 compound treatment -0.0137 -0.013 -0.6 0.0079 0.00791 0.19 -0.2849 -0.4555 3068643 PK04_096119 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 F24 compound treatment -0.0207 -0.02 -0.92 -0.0201 -0.0201 -0.49 -0.9934 -0.9567 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G01 compound treatment -0.0017 -0.00102 -0.05 0.0159 0.0159 0.39 0.2403 0.6172 3186434 PK04_096121 CN(C)CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G02 compound treatment 0.0033 0.00398 0.18 0.0019 0.00189 0.05 0.1615 0.8582 3067602 PK04_096122 CC(C)N1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G03 mock treatment -7.0E-4 -1.47E-5 0.0 -0.0021 -0.00211 -0.05 -0.0368 -0.7163 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G04 mock treatment -7.0E-4 -1.57E-5 0.0 0.0019 0.00189 0.05 0.0319 0.6959 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G05 compound treatment 0.0203 0.021 0.96 0.0329 0.0329 0.8 1.2472 0.9957 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G06 compound treatment 0.0063 0.00702 0.32 0.0049 0.0049 0.12 0.3119 0.9085 3068315 PK04_096124 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G07 compound treatment 0.0083 0.00901 0.41 0.0079 0.00788 0.19 0.4276 0.9389 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G08 compound treatment -0.0057 -0.00498 -0.23 0.0119 0.0119 0.29 0.0431 0.117 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G09 compound treatment 0.0023 0.00298 0.14 0.0089 0.00889 0.22 0.2495 0.9756 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G10 compound treatment 0.0033 0.00398 0.18 0.0049 0.00489 0.12 0.2131 0.9784 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G11 compound treatment 3.0E-4 0.00102 0.05 0.0089 0.0089 0.22 0.1861 0.8407 3186642 PK04_096129 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G12 compound treatment 0.0173 0.018 0.83 0.0229 0.0229 0.56 0.978 0.9815 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G13 compound treatment -7.0E-4 -1.87E-5 0.0 0.0089 0.00888 0.22 0.152 0.7043 3186484 PK04_096131 CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G14 compound treatment 0.0123 0.013 0.6 0.0209 0.0209 0.51 0.7815 0.9968 3068146 PK04_096132 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G15 compound treatment -0.0027 -0.00202 -0.09 0.0079 0.00788 0.19 0.07 0.329 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G16 compound treatment -0.0047 -0.00398 -0.18 0.0089 0.0089 0.22 0.024 0.0847 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G17 compound treatment 0.0113 0.012 0.55 0.0019 0.0019 0.05 0.4224 0.7636 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G18 compound treatment -0.0047 -0.00398 -0.18 0.0019 0.0019 0.05 -0.0964 -0.5122 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G19 mock treatment -0.0027 -0.00202 -0.09 0.0059 0.00589 0.14 0.0358 0.2098 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G20 mock treatment -7.0E-4 -1.87E-5 0.0 -0.0021 -0.00211 -0.05 -0.0369 -0.7188 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G21 compound treatment 0.0033 0.00402 0.18 0.0079 0.0079 0.19 0.2662 0.9998 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G22 compound treatment -0.0137 -0.013 -0.6 -0.0171 -0.0171 -0.42 -0.7149 -0.9846 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G23 compound treatment 0.0173 0.018 0.83 0.0199 0.0199 0.48 0.9264 0.9675 3186555 PK04_096139 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 G24 compound treatment 0.0193 0.02 0.92 0.0409 0.0409 0.99 1.3524 0.9992 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H01 compound treatment 0.0103 0.011 0.51 0.0029 0.00289 0.07 0.407 0.7977 3186629 PK04_096141 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H02 compound treatment -0.0037 -0.00301 -0.14 -0.0031 -0.00311 -0.08 -0.1511 -0.96 3068866 PK04_096142 OCc1ccc(cc1)c2cc[n+](Cc3cc4OCOc4cc3Br)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H03 mock treatment 3.0E-4 9.81E-4 0.04 0.0059 0.00588 0.14 0.1329 0.8868 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H04 mock treatment 0.0043 0.00498 0.23 0.0119 0.0119 0.29 0.3661 0.9932 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H05 compound treatment 0.0093 0.01 0.46 0.0069 0.00688 0.17 0.4429 0.9064 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H06 compound treatment 0.0013 0.00201 0.09 9.0E-4 8.88E-4 0.02 0.0805 0.8496 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H07 compound treatment 0.0203 0.021 0.96 0.0189 0.0189 0.46 1.0065 0.9426 3187128 PK04_096145 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H08 compound treatment -0.0297 -0.029 -1.33 -0.0281 -0.0281 -0.68 -1.4228 -0.9522 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H09 compound treatment 0.0143 0.015 0.69 0.0229 0.0229 0.56 0.8808 0.9944 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H10 compound treatment -0.0037 -0.00301 -0.14 -1.0E-4 -1.13E-4 0.0 -0.0995 -0.721 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H11 compound treatment 0.0243 0.025 1.15 0.0249 0.0249 0.61 1.2394 0.9554 3187130 PK04_096149 CC1(C)OB(OC1(C)C)/C=C\CC(OC(=O)c2ccncc2)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H12 compound treatment 0.0063 0.00701 0.32 0.0109 0.0109 0.26 0.4147 0.9954 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H13 compound treatment 0.0173 0.018 0.83 0.0239 0.0239 0.58 0.9952 0.9851 3068898 PK04_096151 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)C)c2ccccc2)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H14 compound treatment -0.0017 -9.79E-4 -0.04 0.0129 0.0129 0.31 0.19 0.5998 3187132 PK04_096152 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H15 compound treatment 0.0523 0.053 2.43 0.0569 0.0569 1.38 2.6975 0.9643 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H16 compound treatment -0.0067 -0.00598 -0.27 0.0109 0.0109 0.26 -0.0065 -0.017 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H17 compound treatment 0.0984 0.0991 4.55 0.0983 0.0983 2.39 4.9041 0.955 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H18 compound treatment -0.0577 -0.057 -2.61 -0.0571 -0.0571 -1.39 -2.8293 -0.9562 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H19 mock treatment 0.0053 0.00601 0.28 0.0049 0.0049 0.12 0.2791 0.9295 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H20 mock treatment 0.0013 0.00198 0.09 0.0059 0.00588 0.14 0.1653 0.9761 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H21 compound treatment 0.0163 0.017 0.78 0.0169 0.0169 0.41 0.8424 0.9551 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H22 compound treatment 0.0023 0.00298 0.14 0.0019 0.00189 0.05 0.1291 0.8954 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H23 compound treatment 0.0573 0.058 2.66 0.0489 0.0489 1.19 2.7221 0.9341 3068901 PK04_096159 COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 H24 compound treatment 0.0023 0.00298 0.14 0.0129 0.0129 0.31 0.3184 0.9308 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I01 compound treatment -0.0207 -0.02 -0.92 -0.0221 -0.0221 -0.54 -1.0278 -0.9677 3186796 PK04_096161 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I02 compound treatment -0.0197 -0.019 -0.87 -0.0211 -0.0211 -0.51 -0.9782 -0.9682 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I03 compound treatment -0.0247 -0.024 -1.1 -0.0271 -0.0271 -0.66 -1.2435 -0.97 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I04 compound treatment -0.0217 -0.021 -0.96 -0.0171 -0.0171 -0.42 -0.9743 -0.9296 3186797 PK04_096164 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I05 mock treatment -0.0267 -0.026 -1.19 -0.0241 -0.0241 -0.59 -1.2568 -0.9466 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I06 mock treatment -0.0187 -0.018 -0.82 -0.0241 -0.0241 -0.59 -0.9974 -0.986 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I07 compound treatment -0.0167 -0.016 -0.73 -0.0161 -0.0161 -0.39 -0.795 -0.9569 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I08 compound treatment -0.0047 -0.00398 -0.18 -0.0041 -0.0041 -0.1 -0.1995 -0.9596 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I09 compound treatment -0.0247 -0.024 -1.1 -0.0191 -0.0191 -0.46 -1.106 -0.9265 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I10 compound treatment -0.0147 -0.014 -0.64 -0.0021 -0.00211 -0.05 -0.4896 -0.7613 3068320 PK04_096168 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I11 compound treatment -0.0057 -0.00498 -0.23 -0.0131 -0.0131 -0.32 -0.3867 -0.9866 3068364 PK04_096169 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I12 compound treatment -0.0147 -0.014 -0.64 -0.0161 -0.0161 -0.39 -0.7301 -0.972 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I13 compound treatment -0.0107 -0.00998 -0.46 -0.0041 -0.0041 -0.1 -0.3941 -0.8415 3186807 PK04_096171 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I14 compound treatment -0.0117 -0.011 -0.5 -0.0141 -0.0141 -0.34 -0.5985 -0.9825 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I15 compound treatment -0.0137 -0.013 -0.6 -0.0191 -0.0191 -0.46 -0.7493 -0.9925 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I16 compound treatment -0.0147 -0.014 -0.64 -0.0111 -0.0111 -0.27 -0.6442 -0.9261 3068410 PK04_096174 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I17 compound treatment -0.0067 -0.00598 -0.27 -0.0171 -0.0171 -0.42 -0.4879 -0.9796 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I18 compound treatment -0.0047 -0.00402 -0.18 0.0169 0.0169 0.41 0.1602 0.3558 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I19 compound treatment -0.0047 -0.00399 -0.18 -0.0091 -0.0091 -0.22 -0.2858 -0.9955 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I20 compound treatment -0.0097 -0.00901 -0.41 -0.0121 -0.0121 -0.29 -0.5002 -0.9862 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I21 mock treatment -0.0267 -0.026 -1.19 -0.0141 -0.0141 -0.34 -1.0848 -0.8751 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I22 mock treatment -0.0187 -0.018 -0.82 -0.0171 -0.0171 -0.42 -0.877 -0.9498 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I23 compound treatment -0.0177 -0.017 -0.78 -0.0281 -0.0281 -0.68 -1.0337 -0.9979 3186564 PK04_096179 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 I24 compound treatment -0.0137 -0.013 -0.6 -0.0151 -0.0151 -0.37 -0.6805 -0.9731 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J01 compound treatment -0.0197 -0.019 -0.87 -0.0311 -0.0311 -0.76 -1.1501 -0.9976 1230870 PK04_096181 Oc1cccc(c1)C(=O)CCN2CCOCC2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J02 compound treatment 0.0013 0.00202 0.09 -1.0E-4 -1.13E-4 0.0 0.0636 0.6859 3187207 PK04_096182 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)C3CC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J03 compound treatment 0.0053 0.00598 0.27 0.0469 0.0469 1.14 1.0003 0.8529 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J04 compound treatment -0.0237 -0.023 -1.05 -0.0181 -0.0181 -0.44 -1.0563 -0.925 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J05 mock treatment 0.0023 0.00298 0.14 0.0029 0.00289 0.07 0.1463 0.952 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J06 mock treatment 0.0033 0.00398 0.18 -0.0011 -0.00111 -0.03 0.11 0.5958 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J07 compound treatment 0.0063 0.00701 0.32 0.0039 0.00389 0.09 0.2942 0.8778 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J08 compound treatment -0.0227 -0.022 -1.01 -0.0101 -0.0101 -0.25 -0.8864 -0.8544 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J09 compound treatment -7.0E-4 -1.77E-5 0.0 0.0059 0.00589 0.14 0.1007 0.7031 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J10 compound treatment -0.0137 -0.013 -0.6 -0.0091 -0.00911 -0.22 -0.5775 -0.9094 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J11 compound treatment -7.0E-4 -1.47E-5 0.0 0.0139 0.0139 0.34 0.2385 0.7057 3187211 PK04_096189 CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J12 compound treatment -0.0347 -0.034 -1.56 -0.0241 -0.0241 -0.59 -1.5162 -0.9108 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J13 compound treatment 0.0023 0.00298 0.14 -0.0011 -0.00111 -0.03 0.0775 0.5564 3068904 PK04_096191 [O-][N+](=O)c1cc(Br)ccc1C(=O)NCc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J14 compound treatment -0.0787 -0.078 -3.58 -0.0641 -0.0641 -1.56 -3.6306 -0.9307 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J15 compound treatment 0.0093 0.00998 0.46 0.0049 0.00489 0.12 0.4077 0.8621 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J16 compound treatment -0.0457 -0.045 -2.06 -0.0341 -0.0341 -0.83 -2.0448 -0.9198 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J17 compound treatment 0.0063 0.00698 0.32 0.0179 0.0179 0.44 0.5341 0.9886 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J18 compound treatment -0.0427 -0.042 -1.92 -0.0171 -0.0171 -0.42 -1.6552 -0.8405 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J19 compound treatment 0.0173 0.018 0.83 0.0289 0.0289 0.7 1.0812 0.9967 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J20 compound treatment -0.0367 -0.036 -1.65 -0.0321 -0.0321 -0.78 -1.7186 -0.9416 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J21 mock treatment 0.0013 0.00198 0.09 -0.0051 -0.00511 -0.12 -0.0237 -0.1536 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J22 mock treatment -0.0047 -0.00402 -0.18 0.0019 0.00189 0.05 -0.0979 -0.5153 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J23 compound treatment -0.0077 -0.00699 -0.32 -1.0E-4 -1.13E-4 0.0 -0.2285 -0.7131 3068908 PK04_096199 Nc1cc(Br)ccc1C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 J24 compound treatment -0.0217 -0.021 -0.96 0.0049 0.0049 0.12 -0.596 -0.6149 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K01 compound treatment -0.0067 -0.00599 -0.27 -0.0091 -0.0091 -0.22 -0.3507 -0.9943 3068198 PK04_096201 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(Cc6ccccc6)C4=O)c7ccccc7C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K02 compound treatment 0.0123 0.013 0.6 0.0129 0.0129 0.31 0.644 0.9548 3186870 PK04_096202 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K03 compound treatment 0.0093 0.00998 0.46 0.0179 0.0179 0.44 0.6314 0.9997 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K04 compound treatment -0.0067 -0.00599 -0.27 -0.0031 -0.00312 -0.08 -0.2479 -0.87 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K05 compound treatment -0.0067 -0.00602 -0.28 -0.0111 -0.0111 -0.27 -0.386 -0.9999 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K06 compound treatment -0.0077 -0.00699 -0.32 0.0019 0.00189 0.05 -0.1942 -0.5997 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K07 mock treatment -0.0097 -0.00902 -0.41 -0.0071 -0.0071 -0.17 -0.4145 -0.925 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K08 mock treatment -0.0067 -0.00602 -0.28 -0.0051 -0.00511 -0.12 -0.2831 -0.9351 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K09 compound treatment 0.0163 0.017 0.78 0.0179 0.0179 0.44 0.8596 0.9619 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K10 compound treatment -0.0057 -0.00499 -0.23 -1.0E-4 -1.13E-4 0.0 -0.1637 -0.7155 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K11 compound treatment -0.0057 -0.00502 -0.23 9.0E-4 8.88E-4 0.02 -0.1475 -0.638 3186487 PK04_096209 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(Cc7ccccc7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K12 compound treatment -7.0E-4 2.13E-5 0.0 0.0119 0.0119 0.29 0.2052 0.7095 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K13 compound treatment 0.0043 0.00498 0.23 0.0019 0.00191 0.05 0.1943 0.8337 3068329 PK04_096211 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K14 compound treatment -0.0057 -0.00499 -0.23 -0.0051 -0.00511 -0.12 -0.2497 -0.9589 3067608 PK04_096212 COCCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K15 mock treatment -0.0087 -0.00799 -0.37 -0.0071 -0.00711 -0.17 -0.3813 -0.9413 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K16 mock treatment -0.0047 -0.00402 -0.18 -1.0E-4 -1.13E-4 0.0 -0.1322 -0.7175 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K17 compound treatment -0.0027 -0.00202 -0.09 -0.0021 -0.00211 -0.05 -0.1018 -0.9614 3186979 PK04_096213 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K18 compound treatment -0.0107 -0.00998 -0.46 -1.0E-4 -1.13E-4 0.0 -0.3255 -0.7113 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K19 compound treatment 0.0043 0.00498 0.23 0.0109 0.0109 0.26 0.3489 0.9973 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K20 compound treatment -0.0077 -0.00699 -0.32 -0.0101 -0.0101 -0.25 -0.4003 -0.9914 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K21 compound treatment -0.0147 -0.014 -0.64 9.0E-4 8.88E-4 0.02 -0.438 -0.6829 3067613 PK04_096217 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N(CC4(CC5CC6CC(C5)C4)C6)[C@@H]3c7ccc(CO)cc27)c8ccc(cc8)[N+](=O)[O-])cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K22 compound treatment -0.0067 -0.00599 -0.27 -0.0021 -0.00211 -0.05 -0.2305 -0.8251 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K23 mock treatment -0.0087 -0.00799 -0.37 -0.0101 -0.0101 -0.25 -0.4327 -0.9811 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 K24 mock treatment -0.0047 -0.00398 -0.18 -0.0031 -0.00312 -0.08 -0.1827 -0.9245 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L01 compound treatment 0.0073 0.00801 0.37 -0.0051 -0.00511 -0.12 0.1719 0.4432 3068940 PK04_096219 Cc1nc2cc(Br)ccc2c(=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L02 compound treatment -0.0637 -0.063 -2.89 -0.0561 -0.0561 -1.36 -3.0067 -0.9414 3187217 PK04_096220 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L03 compound treatment 0.0093 0.01 0.46 0.0099 0.00988 0.24 0.4944 0.9543 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L04 compound treatment -0.0287 -0.028 -1.28 -0.0191 -0.0191 -0.46 -1.2357 -0.9056 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L05 compound treatment 0.0053 0.00601 0.28 0.0089 0.00888 0.22 0.3476 0.9927 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L06 compound treatment -0.0097 -0.00898 -0.41 -0.0051 -0.0051 -0.12 -0.3789 -0.881 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L07 mock treatment 0.0043 0.00501 0.23 0.0049 0.00488 0.12 0.2464 0.9526 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L08 mock treatment 0.0063 0.00698 0.32 0.0129 0.0129 0.31 0.4481 0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L09 compound treatment -0.0407 -0.04 -1.83 -0.0381 -0.0381 -0.93 -1.9514 -0.95 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L10 compound treatment -0.0087 -0.00798 -0.37 0.0049 0.0049 0.12 -0.1745 -0.4535 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L11 compound treatment -0.0107 -0.00998 -0.46 -0.0081 -0.00811 -0.2 -0.463 -0.9293 3068944 PK04_096227 Oc1cccc(Cn2c(nc3cc(Br)ccc3c2=O)c4ccccc4)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L12 compound treatment -0.0117 -0.011 -0.5 -0.0021 -0.0021 -0.05 -0.3921 -0.7749 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L13 compound treatment 0.0173 0.018 0.83 0.0249 0.0249 0.61 1.0124 0.9883 1980253 PK04_096229 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2)/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L14 compound treatment -0.0027 -0.00198 -0.09 0.0079 0.0079 0.19 0.0716 0.3372 3068945 PK04_096230 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L15 mock treatment 0.0053 0.00601 0.28 0.0129 0.0129 0.31 0.4167 0.9979 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L16 mock treatment 0.0073 0.00801 0.37 0.0089 0.00888 0.22 0.4124 0.9679 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L17 compound treatment 0.0143 0.015 0.69 0.0169 0.0169 0.41 0.7776 0.9695 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L18 compound treatment 0.0013 0.00202 0.09 0.0139 0.0139 0.34 0.3045 0.869 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L19 compound treatment 0.0103 0.011 0.51 0.0209 0.0209 0.51 0.7167 1.0 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L20 compound treatment -0.0127 -0.012 -0.55 -0.0041 -0.0041 -0.1 -0.4589 -0.8221 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L21 compound treatment 0.008 0.00872 0.4 0.057 0.057 1.39 1.2628 0.8754 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L22 compound treatment -0.0047 -0.00401 -0.18 9.0E-4 8.97E-4 0.02 -0.1146 -0.6188 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L23 mock treatment 0.0023 0.00298 0.14 0.0059 0.00588 0.14 0.1977 0.9998 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 L24 mock treatment 0.0083 0.00898 0.41 0.0089 0.00888 0.22 0.4439 0.9546 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M01 compound treatment 0.0223 0.023 1.06 0.0039 0.00389 0.09 0.8133 0.7674 3186502 PK04_096237 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M02 compound treatment 0.0063 0.00702 0.32 0.0279 0.0279 0.68 0.7073 0.942 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M03 compound treatment -0.0047 -0.00402 -0.18 -1.0E-4 -1.13E-4 0.0 -0.1322 -0.7175 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M04 compound treatment 0.0133 0.014 0.64 0.0119 0.0119 0.29 0.6592 0.935 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M05 compound treatment 0.0053 0.00602 0.28 0.0089 0.00888 0.22 0.3479 0.9926 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M06 compound treatment 0.0083 0.00898 0.41 0.0089 0.00889 0.22 0.444 0.9547 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M07 compound treatment -0.0017 -0.00102 -0.05 0.0069 0.00689 0.17 0.0854 0.4911 3186798 PK04_096243 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M08 compound treatment -7.0E-4 -1.47E-5 0.0 0.0089 0.00888 0.22 0.1522 0.7049 3186799 PK04_096244 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M09 mock treatment -0.0077 -0.00702 -0.32 9.0E-4 8.88E-4 0.02 -0.2123 -0.6582 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M10 mock treatment -0.0077 -0.00702 -0.32 -0.0031 -0.00311 -0.08 -0.2811 -0.8502 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M11 compound treatment 0.0333 0.034 1.56 0.0469 0.0469 1.14 1.9095 0.9881 3186496 PK04_096245 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M12 compound treatment 3.0E-4 9.81E-4 0.04 0.0179 0.0179 0.44 0.3395 0.7761 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M13 mock treatment -0.0037 -0.00302 -0.14 -1.0E-4 -1.13E-4 0.0 -0.0998 -0.7209 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M14 mock treatment 0.0203 0.021 0.96 -0.0011 -0.00111 -0.03 0.6625 0.687 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M15 compound treatment -0.0027 -0.00202 -0.09 0.0019 0.00189 0.05 -0.033 -0.3194 3186488 PK04_096247 CC(C)N1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M16 compound treatment 0.0103 0.011 0.51 0.0289 0.0289 0.7 0.8542 0.9869 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M17 compound treatment 0.0103 0.011 0.51 0.0139 0.0139 0.34 0.5963 0.9808 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M18 compound treatment 0.0113 0.012 0.55 0.0209 0.0209 0.51 0.7491 0.9992 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M19 compound treatment 3.0E-4 9.85E-4 0.05 0.0119 0.0119 0.29 0.2365 0.8078 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M20 compound treatment 0.0263 0.027 1.24 0.0209 0.0209 0.51 1.2355 0.9225 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M21 compound treatment -0.0137 -0.013 -0.6 -0.0061 -0.00609 -0.15 -0.5256 -0.857 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M22 compound treatment -7.0E-4 2.13E-5 0.0 0.0099 0.0099 0.24 0.1709 0.71 3186721 PK04_096254 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M23 compound treatment 0.0073 0.00798 0.37 0.0079 0.00789 0.19 0.3944 0.9545 3068316 PK04_096255 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 M24 compound treatment 0.0083 0.00898 0.41 0.0109 0.0109 0.26 0.4786 0.9773 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N01 compound treatment 0.0083 0.00899 0.41 -0.0111 -0.0111 -0.27 0.1007 0.2042 1694663 PK04_096257 Cc1c(NC(=O)CC#N)c(=O)n(c2ccccc2)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N02 compound treatment -0.0027 -0.00202 -0.09 -0.0041 -0.00409 -0.1 -0.1358 -0.9993 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N03 compound treatment 3.0E-4 9.81E-4 0.04 0.0049 0.00489 0.12 0.1159 0.9117 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N04 compound treatment -0.0027 -0.00198 -0.09 -0.0021 -0.00209 -0.05 -0.1001 -0.9626 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N05 compound treatment -7.0E-4 -1.87E-5 0.0 0.0059 0.00589 0.14 0.1006 0.7029 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N06 compound treatment -0.0037 -0.00302 -0.14 -0.0011 -0.00111 -0.03 -0.117 -0.8296 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N07 compound treatment -0.0057 -0.00502 -0.23 -0.0021 -0.00211 -0.05 -0.1991 -0.8442 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N08 compound treatment 0.0053 0.00598 0.27 9.0E-4 8.88E-4 0.02 0.2092 0.7604 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N09 mock treatment -0.0077 -0.00702 -0.32 -0.0041 -0.00411 -0.1 -0.2983 -0.8851 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N10 mock treatment -0.0037 -0.00302 -0.14 -0.0011 -0.00111 -0.03 -0.117 -0.8296 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N11 compound treatment -0.0017 -0.00102 -0.05 0.0019 0.00189 0.05 -6.0E-4 -0.0088 3068985 PK04_096265 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N12 compound treatment -0.0137 -0.013 -0.6 -0.0071 -0.00711 -0.17 -0.5431 -0.8763 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N13 mock treatment -0.0027 -0.00202 -0.09 0.0059 0.00589 0.14 0.0358 0.2098 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N14 mock treatment -0.0057 -0.00502 -0.23 9.0E-4 8.87E-4 0.02 -0.1475 -0.6381 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N15 compound treatment -0.0027 -0.00202 -0.09 -0.0031 -0.00311 -0.08 -0.119 -0.995 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N16 compound treatment -0.0287 -0.028 -1.28 -0.0141 -0.0141 -0.34 -1.1497 -0.8657 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N17 compound treatment -0.0017 -0.00102 -0.05 0.0099 0.00988 0.24 0.1368 0.5591 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N18 compound treatment -0.0197 -0.019 -0.87 -0.0171 -0.0171 -0.42 -0.9094 -0.9429 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N19 compound treatment -0.0057 -0.00502 -0.23 -0.0051 -0.00511 -0.12 -0.2506 -0.9582 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N20 compound treatment -0.0227 -0.022 -1.01 -0.0071 -0.0071 -0.17 -0.8348 -0.8164 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N21 compound treatment -0.0017 -0.00102 -0.05 9.0E-4 8.88E-4 0.02 -0.0178 -0.3454 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N22 compound treatment -0.0217 -0.021 -0.96 -0.0211 -0.0211 -0.51 -1.0431 -0.9567 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N23 compound treatment 0.0033 0.00398 0.18 -0.0021 -0.00211 -0.05 0.0928 0.4892 3187303 PK04_096275 Clc1ccccc1/C=C/C=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 N24 compound treatment 0.0043 0.00499 0.23 -0.0051 -0.00511 -0.12 0.0739 0.2839 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O01 compound treatment 3.0E-4 9.81E-4 0.04 0.0079 0.00789 0.19 0.1674 0.8499 3186631 PK04_096277 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O02 compound treatment 0.0093 0.01 0.46 0.0069 0.00688 0.17 0.4429 0.9064 3067615 PK04_096278 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O03 compound treatment -0.0097 -0.00902 -0.41 -0.0031 -0.00309 -0.08 -0.3456 -0.8222 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O04 compound treatment 0.0063 0.00701 0.32 0.0119 0.0119 0.29 0.4319 0.9986 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O05 compound treatment 0.0083 0.00902 0.41 0.0109 0.0109 0.26 0.4799 0.9768 3068310 PK04_096281 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O06 compound treatment 0.0063 0.00701 0.32 0.0149 0.0149 0.36 0.4835 0.9982 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O07 compound treatment 0.0173 0.018 0.83 0.0229 0.0229 0.56 0.978 0.9815 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O08 compound treatment 0.0063 0.00702 0.32 0.0099 0.0099 0.24 0.3978 0.9897 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O09 compound treatment 0.0053 0.00601 0.28 0.0119 0.0119 0.29 0.3995 0.9997 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O10 compound treatment 0.0073 0.00801 0.37 0.0059 0.00588 0.14 0.3608 0.9154 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O11 mock treatment 0.0013 0.00198 0.09 0.0049 0.00488 0.12 0.1481 0.9913 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O12 mock treatment 3.0E-4 9.81E-4 0.04 0.0059 0.0059 0.14 0.1332 0.8864 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O13 compound treatment 0.0043 0.00502 0.23 0.0059 0.00588 0.14 0.2639 0.9737 3186874 PK04_096287 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O14 compound treatment 0.0113 0.012 0.55 0.0159 0.0159 0.39 0.6631 0.9849 3068138 PK04_096288 COCCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O15 compound treatment 0.0073 0.00801 0.37 0.0039 0.00388 0.09 0.3264 0.8607 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O16 compound treatment 0.0113 0.012 0.55 0.0099 0.00988 0.24 0.5596 0.9307 3186981 PK04_096290 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O17 compound treatment 0.0433 0.044 2.02 0.0429 0.0429 1.04 2.165 0.9528 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O18 compound treatment 0.0063 0.00702 0.32 0.0079 0.0079 0.19 0.3635 0.9695 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O19 compound treatment 0.0113 0.012 0.55 0.0069 0.0069 0.17 0.5084 0.8823 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O20 compound treatment 0.0063 0.00701 0.32 0.0019 0.00189 0.05 0.2598 0.7999 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O21 compound treatment -0.0027 -0.00198 -0.09 0.0019 0.0019 0.05 -0.0315 -0.3098 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O22 compound treatment 0.0103 0.011 0.51 0.0099 0.00988 0.24 0.5272 0.9422 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O23 compound treatment 0.0123 0.013 0.6 0.0129 0.0129 0.31 0.644 0.9548 3186880 PK04_096297 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCc6ccccc6)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 O24 compound treatment 0.0213 0.022 1.01 0.0169 0.0169 0.41 1.0046 0.9215 3186977 PK04_096298 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P01 compound treatment 0.0433 0.044 2.02 0.0359 0.0359 0.87 2.0446 0.9297 3068992 PK04_096299 Cc1c(NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P02 compound treatment 0.0173 0.018 0.83 0.0279 0.0279 0.68 1.064 0.9952 3187305 PK04_096300 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)C2CC2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P03 compound treatment 0.0163 0.017 0.78 0.0129 0.0129 0.31 0.7737 0.9197 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P04 compound treatment -0.0047 -0.00398 -0.18 -0.0031 -0.0031 -0.08 -0.1824 -0.9236 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P05 compound treatment 0.0083 0.00901 0.41 0.0169 0.0169 0.41 0.5827 1.0 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P06 compound treatment -0.0537 -0.053 -2.43 -0.0401 -0.0401 -0.98 -2.4073 -0.9196 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P07 compound treatment 0.0103 0.011 0.51 0.0169 0.0169 0.41 0.6479 0.9947 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P08 compound treatment 0.0103 0.011 0.51 0.0169 0.0169 0.41 0.6479 0.9947 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P09 compound treatment 0.0153 0.016 0.73 0.0269 0.0269 0.65 0.982 0.9983 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P10 compound treatment 0.0053 0.00598 0.27 0.0119 0.0119 0.29 0.3985 0.9996 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P11 mock treatment 0.0103 0.011 0.51 0.0209 0.0209 0.51 0.7167 1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P12 mock treatment 0.0143 0.015 0.69 0.0189 0.0189 0.46 0.812 0.9806 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P13 compound treatment 0.0143 0.015 0.69 0.0209 0.0209 0.51 0.8464 0.9888 3068996 PK04_096309 Clc1ccc(/C=C/C=O)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P14 compound treatment -0.0037 -0.00298 -0.14 0.0019 0.0019 0.05 -0.064 -0.4436 3187310 PK04_096310 COc1cc2CC[N+](=Cc2cc1O)Cc3cccc(OC(F)(F)F)c3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P15 compound treatment 0.0143 0.015 0.69 0.0159 0.0159 0.39 0.7604 0.9627 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P16 compound treatment -0.0307 -0.03 -1.37 -0.0241 -0.0241 -0.59 -1.3865 -0.9278 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P17 compound treatment 0.0303 0.031 1.42 0.0079 0.0079 0.19 1.1417 0.7953 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P18 compound treatment -0.0037 -0.00298 -0.14 -0.0041 -0.0041 -0.1 -0.1671 -0.9881 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P19 compound treatment 0.0523 0.053 2.43 0.0209 0.0209 0.51 2.0785 0.8368 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P20 compound treatment -7.0E-4 -1.87E-5 0.0 -0.0031 -0.00311 -0.08 -0.0541 -0.7151 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P21 compound treatment 0.0383 0.039 1.79 0.0289 0.0289 0.7 1.7621 0.9166 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P22 compound treatment -0.0337 -0.033 -1.51 -0.0181 -0.0181 -0.44 -1.3806 -0.8765 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P23 compound treatment 0.1914 0.192 8.81 0.1553 0.155 3.78 8.8997 0.9285 3069029 PK04_096319 CCOc1ccc(cc1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2096 P24 compound treatment 0.0153 0.016 0.73 0.0199 0.0199 0.48 0.8616 0.9795 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A01 compound treatment 0.0463 0.0463 2.12 0.0495 0.0495 1.2 2.3525 0.9639 2141518 PK04_097001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A02 compound treatment 0.115 0.115 5.27 0.113 0.113 2.75 5.6719 0.9539 2141905 PK04_097002 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A03 compound treatment -0.065 -0.065 -2.98 -0.022 -0.022 -0.53 -2.4857 -0.8208 2141091 PK04_097003 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A04 compound treatment 0.0633 0.0633 2.9 0.0855 0.0855 2.08 3.5227 0.9866 2141692 PK04_097004 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A05 compound treatment 0.082 0.082 3.76 0.077 0.077 1.87 3.9829 0.9482 2141533 PK04_097005 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A06 compound treatment 0.0953 0.0953 4.37 0.1045 0.105 2.54 4.887 0.9667 2141714 PK04_097006 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A07 compound treatment 0.0065 0.00649 0.3 0.0315 0.0315 0.77 0.7525 0.9152 2141463 PK04_097007 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A08 compound treatment 0.1543 0.154 7.07 0.2185 0.219 5.31 8.7597 0.9901 2141076 PK04_097008 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A09 compound treatment 0.1693 0.169 7.76 0.1725 0.173 4.2 8.4561 0.9583 2141109 PK04_097009 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A10 compound treatment 0.1053 0.105 4.83 0.0725 0.0725 1.76 4.6611 0.9068 2141546 PK04_097010 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A11 compound treatment 0.0415 0.0415 1.9 0.0435 0.0435 1.06 2.0937 0.9616 2141079 PK04_097011 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A12 compound treatment 0.0823 0.0823 3.77 0.0675 0.0675 1.64 3.8293 0.9305 2141141 PK04_097012 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A13 mock treatment -0.0075 -0.00754 -0.35 0.0065 0.00654 0.16 -0.1319 -0.3467 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A14 mock treatment 5.0E-4 4.94E-4 0.02 -0.0105 -0.0105 -0.25 -0.1642 -0.6417 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A15 compound treatment 0.1503 0.15 6.89 0.0305 0.0305 0.74 5.3981 0.7787 2141882 PK04_097013 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A16 compound treatment -0.0045 -0.00452 -0.21 0.0095 0.00957 0.23 0.0181 0.0582 2141936 PK04_097014 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A17 compound treatment 0.0583 0.0583 2.67 0.0685 0.0685 1.67 3.0683 0.9741 2141372 PK04_097015 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A18 compound treatment 0.0975 0.0975 4.47 0.1225 0.123 2.98 5.2683 0.9806 2141092 PK04_097016 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A19 compound treatment 0.095 0.095 4.36 0.141 0.141 3.43 5.5048 0.993 2141344 PK04_097017 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A20 compound treatment 0.0575 0.0575 2.64 0.0985 0.0985 2.4 3.5582 0.9989 2141115 PK04_097018 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A21 compound treatment 0.039 0.039 1.79 0.033 0.033 0.8 1.8321 0.9347 2141570 PK04_097019 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A22 compound treatment 0.1063 0.106 4.87 0.13 0.13 3.16 5.6821 0.978 2141549 PK04_097020 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A23 compound treatment 0.0513 0.0513 2.35 0.0755 0.0755 1.84 2.9617 0.9925 2141876 PK04_097021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 A24 compound treatment 0.0673 0.0673 3.09 0.0775 0.0775 1.88 3.5149 0.972 2141753 PK04_097022 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B01 compound treatment 0.0405 0.0405 1.86 0.0535 0.0535 1.3 2.2332 0.9849 2141940 PK04_097023 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B02 compound treatment 0.07 0.07 3.21 0.0675 0.0675 1.64 3.4305 0.9515 2142685 PK04_097024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B03 compound treatment 0.109 0.109 5.0 0.159 0.159 3.87 6.2682 0.992 2141335 PK04_097025 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B04 compound treatment 0.109 0.109 5.0 0.111 0.111 2.7 5.443 0.9582 2143933 PK04_097026 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B05 compound treatment 0.0365 0.0365 1.67 0.0435 0.0435 1.06 1.9316 0.9756 2141445 PK04_097027 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B06 compound treatment 0.0573 0.0573 2.63 0.0575 0.0575 1.4 2.8467 0.9564 2144925 PK04_097028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B07 compound treatment 0.0273 0.0273 1.25 0.0545 0.0545 1.33 1.8224 0.9996 2141881 PK04_097029 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B08 compound treatment 0.0485 0.0485 2.22 0.0455 0.0455 1.11 2.3551 0.9481 2144289 PK04_097030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B09 compound treatment 0.138 0.138 6.33 0.136 0.136 3.31 6.8131 0.9542 2141150 PK04_097031 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B10 compound treatment 0.0923 0.0923 4.23 0.0795 0.0795 1.93 4.3599 0.937 2144633 PK04_097032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B11 compound treatment 0.075 0.075 3.44 0.117 0.117 2.85 4.4437 0.9956 2141161 PK04_097033 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B12 compound treatment 0.0425 0.0425 1.95 0.0435 0.0435 1.06 2.1261 0.9588 2144765 PK04_097034 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B13 mock treatment 0.0155 0.0155 0.71 0.0135 0.0135 0.33 0.7349 0.9387 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B14 mock treatment 0.0065 0.00646 0.3 0.0135 0.0135 0.33 0.4421 0.9987 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B15 compound treatment 0.1463 0.146 6.71 0.1455 0.146 3.54 7.2456 0.9553 2141135 PK04_097035 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B16 compound treatment 0.0365 0.0365 1.67 0.0575 0.0575 1.4 2.1723 0.996 2144753 PK04_097036 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B17 compound treatment 0.085 0.085 3.9 0.097 0.097 2.36 4.4241 0.9711 2141225 PK04_097037 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B18 compound treatment 0.057 0.057 2.61 0.0645 0.0645 1.57 2.9574 0.9702 2144045 PK04_097038 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B19 compound treatment 0.0583 0.0583 2.67 0.0535 0.0535 1.3 2.8104 0.9453 2141420 PK04_097039 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B20 compound treatment 0.0415 0.0415 1.9 0.0375 0.0375 0.91 1.9906 0.9433 2144377 PK04_097040 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B21 compound treatment 0.068 0.068 3.12 0.104 0.104 2.53 3.9932 0.9946 2141808 PK04_097041 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B22 compound treatment 0.07 0.07 3.21 0.118 0.118 2.87 4.2987 0.9984 2143265 PK04_097042 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B23 compound treatment 0.0255 0.0255 1.17 0.0325 0.0325 0.79 1.3858 0.9819 2141931 PK04_097043 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 B24 compound treatment 0.071 0.071 3.26 0.1385 0.139 3.37 4.6836 0.9999 2142705 PK04_097044 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C01 compound treatment 0.087 0.087 3.99 0.0955 0.0955 2.32 4.4631 0.9669 2141223 PK04_097045 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C02 compound treatment 0.1343 0.134 6.16 0.1395 0.14 3.39 6.7529 0.9606 2141108 PK04_097046 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C03 compound treatment 0.106 0.106 4.86 0.12 0.12 2.92 5.5004 0.9702 2141329 PK04_097047 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C04 compound treatment 0.062 0.062 2.84 0.092 0.092 2.24 3.5923 0.993 2141703 PK04_097048 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C05 compound treatment 0.1443 0.144 6.62 0.1685 0.169 4.1 7.5757 0.9735 2065845 PK04_097049 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C06 compound treatment 0.0095 0.00946 0.43 -0.0095 -0.00943 -0.23 0.1448 0.2949 2141782 PK04_097050 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C07 compound treatment 0.066 0.066 3.03 0.066 0.066 1.61 3.275 0.956 2141574 PK04_097051 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C08 compound treatment 0.034 0.034 1.56 0.0325 0.0325 0.79 1.6614 0.9505 2141856 PK04_097052 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C09 compound treatment 0.087 0.087 3.99 0.106 0.106 2.58 4.6436 0.9777 2141751 PK04_097053 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C10 compound treatment -0.0055 -0.00552 -0.25 0.0015 0.00157 0.04 -0.1519 -0.5936 2141441 PK04_097054 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C11 mock treatment -0.0135 -0.0135 -0.62 -0.0045 -0.00445 -0.11 -0.5144 -0.8182 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C12 mock treatment -0.0055 -0.00552 -0.25 6.0E-4 5.71E-4 0.01 -0.169 -0.6673 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C13 compound treatment 0.0225 0.0225 1.03 0.0255 0.0255 0.62 1.1682 0.9704 2141937 PK04_097055 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C14 compound treatment 0.043 0.043 1.97 0.047 0.047 1.14 2.2025 0.9664 2141727 PK04_097056 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C15 mock treatment -0.0065 -0.00651 -0.3 -0.0055 -0.00548 -0.13 -0.3052 -0.934 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C16 mock treatment -0.0015 -0.00152 -0.07 -0.0034 -0.00343 -0.08 -0.1081 -0.9959 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C17 compound treatment 0.1563 0.156 7.17 0.1505 0.151 3.66 7.6554 0.9514 2141078 PK04_097057 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C18 compound treatment 0.0275 0.0275 1.26 0.0165 0.0165 0.4 1.1755 0.8884 2141467 PK04_097058 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C19 compound treatment 0.0243 0.0243 1.11 0.0305 0.0305 0.74 1.3125 0.9805 2141339 PK04_097059 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C20 compound treatment 0.0433 0.0433 1.99 0.0785 0.0785 1.91 2.7538 0.9998 2141364 PK04_097060 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C21 compound treatment 0.0493 0.0493 2.26 0.0655 0.0655 1.59 2.7249 0.9853 2141370 PK04_097061 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C22 compound treatment 0.0285 0.0285 1.31 0.0345 0.0345 0.84 1.5174 0.9771 2141489 PK04_097062 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C23 compound treatment 0.053 0.053 2.43 0.066 0.066 1.61 2.8535 0.9797 2141706 PK04_097063 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 C24 compound treatment 0.0643 0.0643 2.95 0.0945 0.0945 2.3 3.7099 0.9924 2141172 PK04_097064 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D01 compound treatment 0.0065 0.00649 0.3 0.0115 0.0115 0.28 0.4086 0.9995 2141788 PK04_097065 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D02 compound treatment 0.106 0.106 4.86 0.0935 0.0935 2.27 5.0448 0.9401 2143973 PK04_097066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D03 compound treatment 0.0483 0.0483 2.21 0.0755 0.0755 1.84 2.8644 0.9957 2141854 PK04_097067 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D04 compound treatment 0.092 0.092 4.22 0.081 0.081 1.97 4.3759 0.9399 2141969 PK04_097068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D05 compound treatment 0.1543 0.154 7.08 0.1545 0.155 3.76 7.6603 0.9562 2141087 PK04_097069 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D06 compound treatment 0.088 0.088 4.04 0.097 0.097 2.36 4.5213 0.9673 2144657 PK04_097070 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D07 compound treatment 0.0503 0.0503 2.31 0.0635 0.0635 1.54 2.7229 0.981 2141768 PK04_097071 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D08 compound treatment 0.057 0.057 2.61 0.0635 0.0635 1.54 2.9402 0.9685 2144733 PK04_097072 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D09 compound treatment 0.103 0.103 4.72 0.119 0.119 2.89 5.386 0.9724 2141552 PK04_097073 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D10 compound treatment 0.106 0.106 4.86 0.09 0.09 2.19 4.9846 0.9351 2143885 PK04_097074 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D11 mock treatment 0.0115 0.0115 0.53 0.0105 0.0105 0.26 0.5536 0.9449 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D12 mock treatment 0.0075 0.00746 0.34 0.0026 0.00257 0.06 0.2862 0.8226 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D13 compound treatment 0.0763 0.0763 3.5 0.0935 0.0935 2.27 4.0818 0.9782 2141513 PK04_097075 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D14 compound treatment 0.0543 0.0543 2.49 0.0435 0.0435 1.06 2.5088 0.9274 2144449 PK04_097076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D15 mock treatment 0.0035 0.00348 0.16 0.0036 0.00357 0.09 0.1744 0.9589 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D16 mock treatment 0.0045 0.00449 0.21 0.0055 0.00552 0.13 0.2406 0.9784 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D17 compound treatment 0.0413 0.0413 1.89 0.0335 0.0335 0.82 1.9153 0.9291 2141816 PK04_097077 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D18 compound treatment 0.078 0.078 3.58 0.08 0.08 1.95 3.9048 0.9591 2142085 PK04_097078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D19 compound treatment 0.0315 0.0315 1.44 0.0335 0.0335 0.82 1.5975 0.9633 2141432 PK04_097079 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D20 compound treatment 0.097 0.097 4.45 0.081 0.081 1.97 4.5381 0.9329 2144825 PK04_097080 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D21 compound treatment -0.059 -0.059 -2.71 -0.053 -0.053 -1.29 -2.8242 -0.9424 2141123 PK04_097081 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D22 compound treatment 0.0533 0.0533 2.44 0.0435 0.0435 1.06 2.4763 0.9299 2144893 PK04_097082 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D23 compound treatment 0.0613 0.0613 2.81 0.0815 0.0815 1.98 3.3891 0.9854 2141421 PK04_097083 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 D24 compound treatment 0.0285 0.0285 1.31 0.0235 0.0235 0.57 1.3283 0.9313 2143085 PK04_097084 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E01 mock treatment 0.0085 0.00848 0.39 0.0076 0.00757 0.18 0.4053 0.9416 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E02 mock treatment 0.0115 0.0115 0.53 0.0035 0.00355 0.09 0.4337 0.8121 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E03 compound treatment 0.0513 0.0513 2.35 0.0565 0.0565 1.37 2.635 0.9673 2141878 PK04_097085 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E04 compound treatment 0.124 0.124 5.69 0.119 0.119 2.89 6.0669 0.9509 2141520 PK04_097086 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E05 compound treatment 0.0973 0.0973 4.46 0.0895 0.0895 2.18 4.6939 0.9456 2141359 PK04_097087 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E06 compound treatment 0.138 0.138 6.33 0.132 0.132 3.21 6.7444 0.9505 2141507 PK04_097088 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E07 compound treatment 0.11 0.11 5.04 0.121 0.121 2.94 5.6473 0.9671 2141863 PK04_097089 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E08 compound treatment 0.065 0.065 2.98 0.072 0.072 1.75 3.3457 0.9679 2141163 PK04_097090 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E09 mock treatment -5.0E-4 -5.16E-4 -0.02 0.0055 0.00555 0.13 0.0787 0.5744 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E10 mock treatment 0.0035 0.00346 0.16 0.0095 0.00955 0.23 0.2765 0.9828 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E11 compound treatment 0.0355 0.0355 1.63 0.0365 0.0365 0.89 1.7788 0.9594 2141456 PK04_097091 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E12 compound treatment 0.102 0.102 4.68 0.109 0.109 2.65 5.1816 0.9638 2141683 PK04_097092 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E13 compound treatment 0.082 0.082 3.76 0.1 0.1 2.43 4.3784 0.9778 2141357 PK04_097093 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E14 compound treatment 0.107 0.107 4.91 0.134 0.134 3.26 5.7736 0.9802 2141366 PK04_097094 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E15 compound treatment 0.092 0.092 4.22 0.136 0.136 3.31 5.3216 0.9928 2141575 PK04_097095 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E16 compound treatment 0.0583 0.0583 2.67 0.0325 0.0325 0.79 2.4493 0.8786 2141485 PK04_097096 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E17 mock treatment 0.0065 0.00649 0.3 5.0E-4 5.21E-4 0.01 0.2195 0.7365 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E18 mock treatment 0.0015 0.00149 0.07 0.0125 0.0125 0.3 0.2637 0.8451 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E19 compound treatment 0.105 0.105 4.81 0.11 0.11 2.68 5.2961 0.9615 2141377 PK04_097097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E20 compound treatment 0.158 0.158 7.25 0.123 0.123 2.99 7.2381 0.9234 2141326 PK04_097098 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E21 compound treatment 0.055 0.055 2.52 0.032 0.032 0.78 2.3337 0.8842 2141702 PK04_097099 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E22 compound treatment 0.0573 0.0573 2.63 0.0775 0.0775 1.88 3.1906 0.9867 2141417 PK04_097100 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E23 compound treatment 0.056 0.056 2.57 0.09 0.09 2.19 3.3634 0.9968 2141167 PK04_097101 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 E24 compound treatment 0.081 0.081 3.71 0.1095 0.11 2.66 4.5093 0.9867 2141113 PK04_097102 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F01 mock treatment 0.0035 0.00349 0.16 -0.0045 -0.00448 -0.11 0.0363 0.1873 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F02 mock treatment -0.0045 -0.00451 -0.21 -0.0015 -0.00148 -0.04 -0.1715 -0.8179 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F03 compound treatment 0.096 0.096 4.4 0.074 0.074 1.8 4.3853 0.9221 2141216 PK04_097103 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F04 compound treatment 0.0813 0.0813 3.73 0.0545 0.0545 1.33 3.5734 0.9032 2142933 PK04_097104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F05 compound treatment 0.042 0.042 1.93 0.0655 0.0655 1.59 2.4882 0.9956 2141355 PK04_097105 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F06 compound treatment 0.044 0.044 2.02 0.0395 0.0395 0.96 2.106 0.9425 2142833 PK04_097106 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F07 compound treatment 0.0535 0.0535 2.45 0.0395 0.0395 0.96 2.414 0.9163 2141414 PK04_097107 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F08 compound treatment 0.0335 0.0335 1.54 0.0355 0.0355 0.86 1.6968 0.9629 2144249 PK04_097108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F09 mock treatment -5.0E-4 -5.16E-4 -0.02 -0.0165 -0.0165 -0.4 -0.3001 -0.7476 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F10 mock treatment -0.0105 -0.0105 -0.48 0.0015 0.00157 0.04 -0.3137 -0.649 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F11 compound treatment 0.048 0.048 2.2 0.072 0.072 1.75 2.7945 0.9936 2141568 PK04_097109 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F12 compound treatment 0.042 0.042 1.93 0.0675 0.0675 1.64 2.5226 0.9968 2142765 PK04_097110 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F13 compound treatment 0.0453 0.0453 2.08 0.0615 0.0615 1.5 2.5264 0.987 2141348 PK04_097111 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F14 compound treatment 0.0503 0.0503 2.31 0.0645 0.0645 1.57 2.7401 0.9824 2142645 PK04_097112 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F15 compound treatment 0.099 0.099 4.54 0.113 0.113 2.75 5.1531 0.9711 2141505 PK04_097113 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F16 compound treatment 0.0245 0.0245 1.12 0.0275 0.0275 0.67 1.2674 0.9694 2142977 PK04_097114 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F17 mock treatment -0.0035 -0.00352 -0.16 -0.0145 -0.0145 -0.35 -0.363 -0.9373 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F18 mock treatment -0.0025 -0.00252 -0.12 -0.0135 -0.0135 -0.33 -0.3133 -0.9018 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F19 compound treatment 0.071 0.071 3.26 0.089 0.089 2.16 3.8326 0.9803 2141200 PK04_097115 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F20 compound treatment 0.055 0.055 2.52 0.0825 0.0825 2.01 3.202 0.9936 2142045 PK04_097116 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F21 compound treatment 0.0365 0.0365 1.67 0.0505 0.0505 1.23 2.0519 0.9884 2141938 PK04_097117 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F22 compound treatment 0.0245 0.0245 1.12 0.0315 0.0315 0.77 1.3362 0.9826 2144373 PK04_097118 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F23 compound treatment 0.0295 0.0295 1.35 0.0425 0.0425 1.03 1.6874 0.9912 2141419 PK04_097119 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 F24 compound treatment 0.079 0.079 3.62 0.083 0.083 2.02 3.9888 0.9619 2142769 PK04_097120 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G01 compound treatment 0.073 0.073 3.35 0.124 0.124 3.02 4.4992 0.9986 2141178 PK04_097121 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G02 compound treatment 0.0523 0.0523 2.4 0.0365 0.0365 0.89 2.3236 0.9087 2141487 PK04_097122 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G03 mock treatment 0.0025 0.00248 0.11 0.0015 0.00157 0.04 0.1075 0.8952 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G04 mock treatment 0.0025 0.00248 0.11 0.0066 0.00657 0.16 0.1935 0.9862 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G05 compound treatment 0.139 0.139 6.37 0.091 0.091 2.21 6.0719 0.8999 2141519 PK04_097123 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G06 compound treatment 0.059 0.059 2.71 0.033 0.033 0.8 2.4806 0.8791 2141537 PK04_097124 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G07 compound treatment 0.067 0.067 3.07 0.075 0.075 1.82 3.4622 0.969 2141722 PK04_097125 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G08 compound treatment 0.081 0.081 3.71 0.102 0.102 2.48 4.3803 0.9807 2141577 PK04_097126 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G09 compound treatment 0.0225 0.0225 1.03 0.0145 0.0145 0.35 0.979 0.898 2141458 PK04_097127 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G10 compound treatment 0.082 0.082 3.76 0.109 0.109 2.65 4.5331 0.9854 2141190 PK04_097128 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G11 compound treatment 0.097 0.097 4.45 0.155 0.155 3.77 5.8104 0.9966 2141333 PK04_097129 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G12 compound treatment 0.084 0.084 3.85 0.179 0.179 4.35 5.8015 0.9981 2141508 PK04_097130 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G13 compound treatment 0.0355 0.0355 1.63 0.0425 0.0425 1.03 1.882 0.976 2141118 PK04_097131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G14 compound treatment 0.072 0.072 3.3 0.1015 0.102 2.47 4.0799 0.9897 2141927 PK04_097132 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G15 compound treatment 0.093 0.093 4.26 0.13 0.13 3.16 5.2508 0.9891 2141159 PK04_097133 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G16 compound treatment 0.025 0.025 1.15 0.0445 0.0445 1.08 1.5759 0.9996 2141713 PK04_097134 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G17 compound treatment 0.0365 0.0365 1.67 0.0385 0.0385 0.94 1.8456 0.9624 2141795 PK04_097135 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G18 compound treatment 0.135 0.135 6.19 0.151 0.151 3.67 6.9738 0.9689 2141553 PK04_097136 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G19 mock treatment 0.0045 0.00448 0.21 0.0126 0.0126 0.31 0.3624 0.981 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G20 mock treatment 0.0055 0.00548 0.25 -0.0055 -0.00543 -0.13 0.0845 0.2974 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G21 compound treatment 0.0225 0.0225 1.03 0.0305 0.0305 0.74 1.2541 0.9869 2141819 PK04_097137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G22 compound treatment 0.079 0.079 3.62 0.132 0.132 3.21 4.8313 0.9982 2141516 PK04_097138 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G23 compound treatment 0.028 0.028 1.28 0.0345 0.0345 0.84 1.5012 0.9788 2141691 PK04_097139 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 G24 compound treatment 0.155 0.155 7.11 0.099 0.099 2.41 6.7282 0.8966 2141155 PK04_097140 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H01 compound treatment 0.127 0.127 5.82 0.173 0.173 4.21 7.0926 0.9873 2141157 PK04_097141 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H02 compound treatment 0.0365 0.0365 1.67 0.0335 0.0335 0.82 1.7597 0.9453 2143037 PK04_097142 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H03 mock treatment 5.0E-4 4.64E-4 0.02 0.0025 0.00252 0.06 0.0584 0.8999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H04 mock treatment 0.0015 0.00148 0.07 0.0055 0.00555 0.13 0.1436 0.9497 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H05 compound treatment 0.102 0.102 4.68 0.096 0.096 2.33 4.9581 0.9485 2141926 PK04_097143 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H06 compound treatment 0.0385 0.0385 1.77 0.0315 0.0315 0.77 1.7901 0.9302 2143177 PK04_097144 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H07 compound treatment 0.0613 0.0613 2.81 0.0515 0.0515 1.25 2.8733 0.9337 2141694 PK04_097145 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H08 compound treatment 0.0843 0.0843 3.87 0.0725 0.0725 1.76 3.9801 0.9368 2143025 PK04_097146 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H09 compound treatment 0.047 0.047 2.15 0.0875 0.0875 2.13 3.0286 1.0 2141749 PK04_097147 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H10 compound treatment 0.0385 0.0385 1.77 0.0425 0.0425 1.03 1.9792 0.9675 2143077 PK04_097148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H11 compound treatment 0.021 0.021 0.96 0.051 0.051 1.24 1.5579 0.9921 2141097 PK04_097149 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H12 compound treatment 0.0395 0.0395 1.81 0.0445 0.0445 1.08 2.0461 0.9697 2142913 PK04_097150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H13 compound treatment 0.037 0.037 1.7 0.102 0.102 2.48 2.9536 0.9828 2141401 PK04_097151 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H14 compound treatment 0.0335 0.0335 1.54 0.0495 0.0495 1.2 1.9375 0.9927 2143093 PK04_097152 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H15 compound treatment 0.0165 0.0165 0.76 0.0275 0.0275 0.67 1.008 0.9981 2141777 PK04_097153 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H16 compound treatment 0.093 0.093 4.26 0.103 0.103 2.5 4.7866 0.9678 2143865 PK04_097154 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H17 compound treatment 0.0725 0.0725 3.32 0.0905 0.0905 2.2 3.907 0.98 2141142 PK04_097155 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H18 compound treatment 0.0613 0.0613 2.81 0.0755 0.0755 1.84 3.2859 0.9787 2143925 PK04_097156 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H19 mock treatment 0.0065 0.00646 0.3 0.0135 0.0135 0.33 0.4421 0.9987 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H20 mock treatment 0.0075 0.00748 0.34 0.0085 0.00855 0.21 0.3897 0.9712 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H21 compound treatment 0.096 0.096 4.4 0.109 0.109 2.65 4.9871 0.9705 2141168 PK04_097157 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H22 compound treatment 0.0235 0.0235 1.08 0.0365 0.0365 0.89 1.3897 0.9954 2143057 PK04_097158 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H23 compound treatment 0.0105 0.0105 0.48 0.0235 0.0235 0.57 0.7447 0.9963 2141804 PK04_097159 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 H24 compound treatment 0.073 0.073 3.35 0.1025 0.103 2.49 4.1295 0.9895 2142649 PK04_097160 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I01 compound treatment -0.0025 -0.00249 -0.11 -0.0135 -0.0135 -0.33 -0.3124 -0.9002 2141890 PK04_097161 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I02 compound treatment 0.0085 0.00846 0.39 0.0065 0.00655 0.16 0.3871 0.9226 2141465 PK04_097162 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I03 compound treatment 0.0183 0.0183 0.84 0.0635 0.0635 1.54 1.6853 0.9589 2141772 PK04_097163 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I04 compound treatment 0.055 0.055 2.52 0.087 0.087 2.12 3.2794 0.9962 2141343 PK04_097164 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I05 mock treatment -0.0205 -0.0205 -0.94 -0.0205 -0.0205 -0.5 -1.017 -0.9558 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I06 mock treatment -0.0235 -0.0235 -1.08 -0.0235 -0.0235 -0.57 -1.1659 -0.9558 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I07 compound treatment 0.0155 0.0155 0.71 0.0115 0.0115 0.28 0.7005 0.9172 2141794 PK04_097165 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I08 compound treatment 0.0205 0.0205 0.94 0.0235 0.0235 0.57 1.0689 0.9716 2141922 PK04_097166 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I09 compound treatment 0.035 0.035 1.6 0.0605 0.0605 1.47 2.1752 0.9991 2141780 PK04_097167 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I10 compound treatment 0.0265 0.0265 1.21 0.0325 0.0325 0.79 1.4182 0.9784 2141799 PK04_097168 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I11 compound treatment 0.0215 0.0215 0.99 0.0385 0.0385 0.94 1.3592 0.9997 2141177 PK04_097169 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I12 compound treatment 0.044 0.044 2.02 0.0795 0.0795 1.93 2.7937 0.9998 2141747 PK04_097170 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I13 compound treatment 0.0225 0.0225 1.03 0.0535 0.0535 1.3 1.6496 0.9934 2141423 PK04_097171 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I14 compound treatment 0.0285 0.0285 1.31 0.0735 0.0735 1.79 2.188 0.9881 2141775 PK04_097172 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I15 compound treatment 0.082 0.082 3.76 0.0965 0.0965 2.35 4.3182 0.9743 2141538 PK04_097173 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I16 compound treatment 0.1093 0.109 5.01 0.0615 0.0615 1.5 4.6005 0.8798 2065871 PK04_097174 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I17 compound treatment 0.074 0.074 3.39 0.134 0.134 3.26 4.7035 0.9998 2141729 PK04_097175 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I18 compound treatment -0.0165 -0.0165 -0.76 -0.0105 -0.0105 -0.25 -0.7154 -0.8958 2141892 PK04_097176 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I19 compound treatment 0.073 0.073 3.35 0.097 0.097 2.36 4.035 0.9853 2141687 PK04_097177 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I20 compound treatment 0.034 0.034 1.56 0.041 0.041 1.0 1.8075 0.9767 2141680 PK04_097178 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I21 mock treatment -0.0125 -0.0125 -0.57 -0.0065 -0.00648 -0.16 -0.5169 -0.8692 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I22 mock treatment -0.0195 -0.0195 -0.89 -0.0185 -0.0185 -0.45 -0.9502 -0.9493 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I23 compound treatment 0.0225 0.0225 1.03 0.0325 0.0325 0.79 1.2885 0.9914 2141841 PK04_097179 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 I24 compound treatment 0.0733 0.0733 3.36 0.0845 0.0845 2.06 3.8298 0.9721 2141766 PK04_097180 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J01 compound treatment 0.0295 0.0295 1.35 0.0305 0.0305 0.74 1.4811 0.9601 2141705 PK04_097181 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J02 compound treatment 0.083 0.083 3.81 0.114 0.114 2.77 4.6515 0.9879 2143397 PK04_097182 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J03 compound treatment 0.082 0.082 3.76 0.089 0.089 2.16 4.1892 0.9656 2141179 PK04_097183 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J04 compound treatment 0.0285 0.0285 1.31 0.0345 0.0345 0.84 1.5174 0.9771 2144337 PK04_097184 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J05 mock treatment -0.0025 -0.00252 -0.12 -0.0024 -0.00243 -0.06 -0.1234 -0.9516 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J06 mock treatment 5.0E-4 4.84E-4 0.02 -0.0014 -0.00143 -0.03 -0.0089 -0.2154 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J07 compound treatment 0.0415 0.0415 1.9 0.0345 0.0345 0.84 1.939 0.9323 2141805 PK04_097185 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J08 compound treatment 0.088 0.088 4.04 0.09 0.09 2.19 4.401 0.9587 2143365 PK04_097186 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J09 compound treatment 0.102 0.102 4.68 0.117 0.117 2.85 5.3192 0.9716 2141901 PK04_097187 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J10 compound treatment 0.022 0.022 1.01 0.051 0.051 1.24 1.5904 0.9947 2144881 PK04_097188 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J11 compound treatment 0.069 0.069 3.16 0.089 0.089 2.16 3.7677 0.9829 2141717 PK04_097189 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J12 compound treatment 0.07 0.07 3.21 0.061 0.061 1.48 3.3187 0.9386 2143405 PK04_097190 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J13 compound treatment 0.04 0.04 1.83 0.0995 0.0995 2.42 3.0079 0.9906 2141188 PK04_097191 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J14 compound treatment 0.0283 0.0283 1.3 0.0525 0.0525 1.28 1.8204 1.0 2142929 PK04_097192 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J15 compound treatment 0.08 0.08 3.67 0.098 0.098 2.38 4.2791 0.9782 2141365 PK04_097193 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J16 compound treatment 0.134 0.134 6.14 0.12 0.12 2.92 6.4083 0.9421 2144325 PK04_097194 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J17 compound treatment 0.082 0.082 3.76 0.099 0.099 2.41 4.3612 0.9768 2141221 PK04_097195 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J18 compound treatment 0.077 0.077 3.53 0.078 0.078 1.9 3.838 0.9576 2143377 PK04_097196 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J19 compound treatment -0.0115 -0.0115 -0.53 0.0105 0.0105 0.26 -0.1922 -0.3278 2141815 PK04_097197 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J20 compound treatment 0.11 0.11 5.04 0.104 0.104 2.53 5.355 0.949 2142585 PK04_097198 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J21 mock treatment -0.0035 -0.00352 -0.16 -0.0045 -0.00443 -0.11 -0.1902 -0.9808 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J22 mock treatment -0.0075 -0.00752 -0.34 -0.0024 -0.00243 -0.06 -0.2855 -0.8164 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J23 compound treatment 0.097 0.097 4.45 0.139 0.139 3.38 5.5353 0.9908 2141186 PK04_097199 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 J24 compound treatment 0.0425 0.0425 1.95 0.0695 0.0695 1.69 2.5732 0.9975 2144237 PK04_097200 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K01 compound treatment 0.096 0.096 4.4 0.092 0.092 2.24 4.6948 0.9508 2141164 PK04_097201 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K02 compound treatment 0.102 0.102 4.68 0.092 0.092 2.24 4.8893 0.943 2141443 PK04_097202 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K03 compound treatment 0.025 0.025 1.15 0.042 0.042 1.02 1.5329 0.9984 2141548 PK04_097203 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K04 compound treatment 0.0703 0.0703 3.22 0.061 0.061 1.48 3.3284 0.938 2141351 PK04_097204 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K05 compound treatment 0.0245 0.0245 1.12 0.0205 0.0205 0.5 1.147 0.9333 2141786 PK04_097205 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K06 compound treatment 0.016 0.016 0.73 0.023 0.023 0.56 0.9144 0.9911 2141746 PK04_097206 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K07 mock treatment -0.0045 -0.00452 -0.21 -0.0165 -0.0165 -0.4 -0.4298 -0.9528 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K08 mock treatment -0.0015 -0.00152 -0.07 -0.0115 -0.0115 -0.28 -0.2465 -0.857 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K09 compound treatment 0.022 0.022 1.01 0.0215 0.0215 0.52 1.0832 0.9533 2141350 PK04_097207 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K10 compound treatment 0.084 0.084 3.85 0.099 0.099 2.41 4.426 0.9744 2141331 PK04_097208 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K11 compound treatment 0.0275 0.0275 1.26 0.0285 0.0285 0.69 1.3819 0.9604 2141806 PK04_097209 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K12 compound treatment 0.071 0.071 3.26 0.091 0.091 2.21 3.8669 0.9823 2141720 PK04_097210 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K13 compound treatment 0.072 0.072 3.3 0.088 0.088 2.14 3.8478 0.978 2141904 PK04_097211 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K14 compound treatment 0.079 0.079 3.62 0.105 0.105 2.55 4.3671 0.9854 2141222 PK04_097212 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K15 mock treatment -0.0055 -0.00554 -0.25 -0.0014 -0.00143 -0.03 -0.2041 -0.7965 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K16 mock treatment -0.0085 -0.00852 -0.39 -0.0135 -0.0135 -0.33 -0.5079 -0.9962 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K17 compound treatment 0.0403 0.0403 1.85 0.0615 0.0615 1.5 2.3643 0.9945 2141773 PK04_097213 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K18 compound treatment 0.048 0.048 2.2 0.0815 0.0815 1.98 2.9578 0.9986 2141524 PK04_097214 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K19 compound treatment 0.023 0.023 1.05 0.02 0.02 0.49 1.0898 0.9384 2141218 PK04_097215 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K20 compound treatment 0.081 0.081 3.71 0.087 0.087 2.12 4.1224 0.9644 2141861 PK04_097216 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K21 compound treatment 0.0235 0.0235 1.08 0.0285 0.0285 0.69 1.2522 0.9773 2141117 PK04_097217 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K22 compound treatment 0.068 0.068 3.12 0.07 0.07 1.7 3.4086 0.9595 2141354 PK04_097218 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K23 mock treatment -0.0085 -0.00854 -0.39 -0.0075 -0.00745 -0.18 -0.4049 -0.9387 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 K24 mock treatment 0.0075 0.00749 0.34 -5.0E-4 -4.79E-4 -0.01 0.2348 0.6827 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L01 compound treatment 0.129 0.129 5.92 0.083 0.083 2.02 5.6101 0.8976 2141684 PK04_097219 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L02 compound treatment 0.107 0.107 4.91 0.101 0.101 2.46 5.2062 0.9488 2143489 PK04_097220 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L03 compound treatment 0.048 0.048 2.2 0.0805 0.0805 1.96 2.9406 0.9983 2141375 PK04_097221 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L04 compound treatment 0.04 0.04 1.83 0.052 0.052 1.26 2.1912 0.9836 2143313 PK04_097222 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L05 compound treatment 0.0205 0.0205 0.94 0.0345 0.0345 0.84 1.258 0.9984 2141889 PK04_097223 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L06 compound treatment 0.083 0.083 3.81 0.08 0.08 1.95 4.0669 0.9515 2144793 PK04_097224 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L07 mock treatment -0.0055 -0.00551 -0.25 0.0025 0.00255 0.06 -0.1347 -0.518 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L08 mock treatment -0.0015 -0.00152 -0.07 0.0115 0.0115 0.28 0.1489 0.516 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L09 compound treatment 0.0285 0.0285 1.31 0.0415 0.0415 1.01 1.6378 0.9919 2141438 PK04_097225 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L10 compound treatment 0.0215 0.0215 0.99 0.0235 0.0235 0.57 1.1013 0.9665 2142993 PK04_097226 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L11 compound treatment 0.034 0.034 1.56 0.045 0.045 1.09 1.8763 0.985 2141185 PK04_097227 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L12 compound treatment 0.0633 0.0633 2.9 0.0775 0.0775 1.88 3.3852 0.9782 2144653 PK04_097228 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L13 compound treatment 0.0405 0.0405 1.86 0.0485 0.0485 1.18 2.1473 0.976 2141893 PK04_097229 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L14 compound treatment 0.043 0.043 1.97 0.08 0.08 1.95 2.7699 1.0 2143417 PK04_097230 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L15 mock treatment 0.0155 0.0155 0.71 0.0275 0.0275 0.67 0.9756 0.9996 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L16 mock treatment 0.0085 0.00846 0.39 -0.0035 -0.00348 -0.08 0.2146 0.5403 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L17 compound treatment 0.062 0.062 2.84 0.05 0.05 1.22 2.8702 0.9282 2141152 PK04_097231 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L18 compound treatment 0.053 0.053 2.43 0.0765 0.0765 1.86 3.034 0.9913 2143325 PK04_097232 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L19 compound treatment 0.07 0.07 3.21 0.072 0.072 1.75 3.5078 0.9594 2141709 PK04_097233 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L20 compound treatment 0.108 0.108 4.95 0.107 0.107 2.6 5.3418 0.9549 2142773 PK04_097234 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L21 compound treatment 0.04 0.04 1.83 0.018 0.018 0.44 1.6067 0.8521 2141174 PK04_097235 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L22 compound treatment 0.0175 0.0175 0.8 0.0315 0.0315 0.77 1.1092 0.9997 2142985 PK04_097236 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L23 mock treatment 0.0105 0.0105 0.48 0.0075 0.00755 0.18 0.4701 0.9127 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 L24 mock treatment 0.0125 0.0125 0.57 0.0136 0.0136 0.33 0.6393 0.9661 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M01 compound treatment 0.0365 0.0365 1.67 0.0535 0.0535 1.3 2.1035 0.9923 2141838 PK04_097237 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M02 compound treatment 0.065 0.065 2.98 0.135 0.135 3.28 4.4289 0.9988 2141189 PK04_097238 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M03 compound treatment 0.0283 0.0283 1.3 0.0415 0.0415 1.01 1.6313 0.9923 2141724 PK04_097239 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M04 compound treatment 0.119 0.119 5.46 0.162 0.162 3.94 6.6441 0.9872 2141153 PK04_097240 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M05 compound treatment 0.0025 0.00246 0.11 -0.0045 -0.00446 -0.11 0.0032 0.0206 2141436 PK04_097241 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M06 compound treatment 0.0563 0.0563 2.58 0.0555 0.0555 1.35 2.7799 0.9543 2141769 PK04_097242 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M07 compound treatment 0.0495 0.0495 2.27 0.0525 0.0525 1.28 2.5079 0.963 2141771 PK04_097243 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M08 compound treatment 0.0325 0.0325 1.49 0.0445 0.0445 1.08 1.8191 0.9877 2141480 PK04_097244 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M09 mock treatment -5.0E-4 -5.16E-4 -0.02 -0.0075 -0.00743 -0.18 -0.1445 -0.793 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M10 mock treatment -0.0025 -0.00252 -0.12 -0.0014 -0.00143 -0.03 -0.1062 -0.881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M11 compound treatment 0.091 0.091 4.17 0.112 0.112 2.72 4.8765 0.9786 2141571 PK04_097245 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M12 compound treatment 0.0723 0.0723 3.32 0.0995 0.0995 2.42 4.0552 0.988 2141879 PK04_097246 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M13 mock treatment -0.0035 -0.00352 -0.16 -0.0065 -0.00643 -0.16 -0.2245 -0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M14 mock treatment -0.0075 -0.00752 -0.34 -0.0095 -0.00943 -0.23 -0.4058 -0.9804 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M15 compound treatment 0.0195 0.0195 0.89 0.0425 0.0425 1.03 1.3632 0.9974 2141832 PK04_097247 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M16 compound treatment 0.066 0.066 3.03 0.101 0.101 2.46 3.8768 0.9946 2141542 PK04_097248 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M17 compound treatment 0.069 0.069 3.16 0.084 0.084 2.04 3.6817 0.9776 2141399 PK04_097249 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M18 compound treatment 0.0295 0.0295 1.35 0.0555 0.0555 1.35 1.9109 1.0 2141903 PK04_097250 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M19 compound treatment 0.1 0.1 4.59 0.074 0.074 1.8 4.515 0.9166 2141716 PK04_097251 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M20 compound treatment 0.091 0.091 4.17 0.076 0.076 1.85 4.2576 0.9329 2141203 PK04_097252 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M21 compound treatment 0.1563 0.156 7.17 0.1725 0.173 4.19 8.0341 0.9674 2141110 PK04_097253 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M22 compound treatment 0.095 0.095 4.36 0.103 0.103 2.5 4.8515 0.9655 2141731 PK04_097254 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M23 compound treatment 0.1163 0.116 5.33 0.1395 0.14 3.39 6.1692 0.9762 2141095 PK04_097255 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 M24 compound treatment 0.0425 0.0425 1.95 0.0545 0.0545 1.33 2.3153 0.9824 2141894 PK04_097256 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N01 compound treatment 0.084 0.084 3.85 0.054 0.054 1.31 3.6523 0.8975 2141340 PK04_097257 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N02 compound treatment 0.096 0.096 4.4 0.098 0.098 2.38 4.7979 0.9585 2142089 PK04_097258 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N03 compound treatment 0.091 0.091 4.17 0.134 0.134 3.26 5.2548 0.9925 2141511 PK04_097259 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N04 compound treatment 0.0195 0.0195 0.89 0.0355 0.0355 0.86 1.2428 0.9999 2144305 PK04_097260 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N05 compound treatment 0.0413 0.0413 1.89 0.0635 0.0635 1.54 2.4311 0.9949 2141839 PK04_097261 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N06 compound treatment 0.052 0.052 2.38 0.117 0.117 2.85 3.6979 0.9961 2142057 PK04_097262 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N07 compound treatment 0.102 0.102 4.68 0.116 0.116 2.82 5.302 0.9707 2141431 PK04_097263 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N08 compound treatment 0.0245 0.0245 1.12 0.0325 0.0325 0.79 1.3534 0.9852 2144369 PK04_097264 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N09 mock treatment -0.0085 -0.00854 -0.39 -0.0125 -0.0125 -0.3 -0.4913 -0.9921 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N10 mock treatment -0.0035 -0.00352 -0.16 -0.0014 -0.00143 -0.03 -0.1386 -0.8402 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N11 compound treatment 0.058 0.058 2.66 0.094 0.094 2.29 3.497 0.9972 2141527 PK04_097265 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N12 compound treatment 0.069 0.069 3.16 0.081 0.081 1.97 3.6302 0.974 2144009 PK04_097266 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N13 mock treatment 0.0015 0.00148 0.07 -4.0E-4 -4.29E-4 -0.01 0.0407 0.5918 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N14 mock treatment -0.0065 -0.00652 -0.3 -5.0E-4 -4.32E-4 -0.01 -0.2187 -0.7315 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N15 compound treatment 0.064 0.064 2.93 0.089 0.089 2.16 3.6056 0.9888 2141907 PK04_097267 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N16 compound treatment 0.0295 0.0295 1.35 0.0345 0.0345 0.84 1.5499 0.9737 2143157 PK04_097268 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N17 compound treatment 0.097 0.097 4.45 0.1 0.1 2.43 4.8647 0.9597 2141544 PK04_097269 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N18 compound treatment 0.0195 0.0195 0.89 0.0345 0.0345 0.84 1.2256 0.9995 2144297 PK04_097270 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N19 compound treatment 0.0285 0.0285 1.31 0.0375 0.0375 0.91 1.569 0.9846 2141483 PK04_097271 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N20 compound treatment 0.008 0.00799 0.37 0.045 0.045 1.09 1.0333 0.895 2142217 PK04_097272 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N21 compound treatment -0.0065 -0.00651 -0.3 0.0135 0.0135 0.33 0.0215 0.0484 2141887 PK04_097273 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N22 compound treatment 0.0125 0.0125 0.57 0.0125 0.0125 0.3 0.6204 0.9562 2143065 PK04_097274 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N23 compound treatment 0.0215 0.0215 0.99 0.0345 0.0345 0.84 1.2905 0.9968 2141817 PK04_097275 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 N24 compound treatment 0.0155 0.0155 0.71 0.0525 0.0525 1.28 1.4054 0.9617 2144333 PK04_097276 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O01 compound treatment 0.0495 0.0495 2.27 0.0415 0.0415 1.01 2.3187 0.9335 2141166 PK04_097277 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O02 compound treatment 0.035 0.035 1.6 0.042 0.042 1.02 1.8572 0.9762 2141900 PK04_097278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O03 compound treatment 0.0325 0.0325 1.49 0.0275 0.0275 0.67 1.5268 0.9347 2141790 PK04_097279 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O04 compound treatment 0.102 0.102 4.68 0.123 0.123 2.99 5.4223 0.9767 2141883 PK04_097280 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O05 compound treatment 0.0155 0.0155 0.71 0.0515 0.0515 1.25 1.3882 0.9639 2141427 PK04_097281 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O06 compound treatment 0.1623 0.162 7.44 0.1555 0.156 3.78 7.9359 0.9508 2141093 PK04_097282 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O07 compound treatment 0.0275 0.0275 1.26 0.0275 0.0275 0.67 1.3647 0.9561 2141812 PK04_097283 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O08 compound treatment 0.0075 0.00749 0.34 0.0265 0.0265 0.64 0.699 0.9566 2141430 PK04_097284 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O09 compound treatment 0.0345 0.0345 1.58 0.0445 0.0445 1.08 1.8839 0.9829 2141454 PK04_097285 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O10 compound treatment 0.0085 0.00849 0.39 0.0765 0.0765 1.86 1.5911 0.837 2141529 PK04_097286 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O11 mock treatment 0.0045 0.00448 0.21 0.0095 0.00955 0.23 0.3096 0.9982 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O12 mock treatment 0.0065 0.00648 0.3 0.0155 0.0155 0.38 0.4771 0.993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O13 compound treatment 0.065 0.065 2.98 0.082 0.082 1.99 3.5177 0.9809 2141368 PK04_097287 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O14 compound treatment 0.089 0.089 4.08 0.116 0.116 2.82 4.8804 0.9837 2141362 PK04_097288 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O15 compound treatment 0.0245 0.0245 1.12 0.0445 0.0445 1.08 1.5597 0.9998 2141460 PK04_097289 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O16 compound treatment 0.056 0.056 2.57 0.071 0.071 1.73 3.0367 0.9814 2141860 PK04_097290 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O17 compound treatment 0.109 0.109 5.0 0.121 0.121 2.94 5.6149 0.9681 2141175 PK04_097291 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O18 compound treatment 0.0453 0.0453 2.08 0.0665 0.0665 1.62 2.6124 0.9924 2141486 PK04_097292 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O19 compound treatment 0.064 0.064 2.93 0.121 0.121 2.94 4.1558 1.0 2141156 PK04_097293 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O20 compound treatment 0.106 0.106 4.86 0.152 0.152 3.7 6.0506 0.9909 2141685 PK04_097294 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O21 compound treatment 0.1543 0.154 7.08 0.1695 0.17 4.12 7.9176 0.9669 2141094 PK04_097295 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O22 compound treatment 0.103 0.103 4.72 0.115 0.115 2.8 5.3172 0.9687 2141379 PK04_097296 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O23 compound treatment 0.039 0.039 1.79 0.0795 0.0795 1.93 2.6316 0.9992 2141397 PK04_097297 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 O24 compound treatment 0.1393 0.139 6.39 0.1325 0.133 3.22 6.7951 0.9498 2065842 PK04_097298 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P01 compound treatment 0.0983 0.0983 4.51 0.1295 0.13 3.15 5.4141 0.9846 2141898 PK04_097299 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P02 compound treatment 0.101 0.101 4.63 0.093 0.093 2.26 4.8741 0.9457 2143305 PK04_097300 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P03 compound treatment 0.157 0.157 7.2 0.126 0.126 3.06 7.2573 0.9276 2141555 PK04_097301 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P04 compound treatment 0.0505 0.0505 2.32 0.0535 0.0535 1.3 2.5575 0.9629 2144945 PK04_097302 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P05 compound treatment 0.075 0.075 3.44 0.0955 0.0955 2.32 4.074 0.9817 2141923 PK04_097303 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P06 compound treatment 0.0495 0.0495 2.27 0.0635 0.0635 1.54 2.697 0.9824 2144433 PK04_097304 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P07 compound treatment 0.0475 0.0475 2.18 0.0435 0.0435 1.06 2.2883 0.945 2141482 PK04_097305 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P08 compound treatment 0.125 0.125 5.73 0.136 0.136 3.31 6.3916 0.9659 2143929 PK04_097306 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P09 compound treatment 0.087 0.087 3.99 0.093 0.093 2.26 4.4201 0.9639 2141698 PK04_097307 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P10 compound treatment 0.105 0.105 4.81 0.0895 0.0895 2.18 4.9436 0.9356 2142653 PK04_097308 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P11 mock treatment 0.0125 0.0125 0.57 0.0076 0.00757 0.18 0.5353 0.8895 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P12 mock treatment 0.0195 0.0195 0.89 0.0095 0.00957 0.23 0.7966 0.8624 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P13 compound treatment 0.0285 0.0285 1.31 0.0325 0.0325 0.79 1.4831 0.9711 2141449 PK04_097309 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P14 compound treatment 0.0325 0.0325 1.49 0.0285 0.0285 0.69 1.544 0.9394 2144933 PK04_097310 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P15 compound treatment 0.0575 0.0575 2.64 0.0525 0.0525 1.28 2.7673 0.9446 2141416 PK04_097311 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P16 compound treatment 0.0465 0.0465 2.13 0.0435 0.0435 1.06 2.2558 0.9478 2144445 PK04_097312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P17 compound treatment 0.0535 0.0535 2.45 0.0505 0.0505 1.23 2.6032 0.9489 2141453 PK04_097313 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P18 compound treatment 0.075 0.075 3.44 0.104 0.104 2.53 4.2202 0.9886 2142745 PK04_097314 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P19 compound treatment 0.115 0.115 5.27 0.112 0.112 2.72 5.6547 0.9528 2141541 PK04_097315 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P20 compound treatment 0.067 0.067 3.07 0.033 0.033 0.8 2.74 0.8629 2142193 PK04_097316 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P21 compound treatment 0.1283 0.128 5.88 0.1275 0.128 3.1 6.352 0.9553 2141134 PK04_097317 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P22 compound treatment 0.1 0.1 4.59 0.101 0.101 2.46 4.9792 0.9572 2142729 PK04_097318 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P23 compound treatment 0.1083 0.108 4.97 0.0995 0.0995 2.42 5.2226 0.9454 2141121 PK04_097319 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2097 P24 compound treatment 0.0415 0.0415 1.9 0.0625 0.0625 1.52 2.4204 0.9938 2144273 PK04_097320 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A01 compound treatment 0.052 0.052 2.38 0.0845 0.0845 2.05 3.1388 0.9972 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A02 compound treatment 0.1257 0.126 5.76 0.2295 0.229 5.58 8.0216 0.9999 2144133 PK04_098002 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A03 compound treatment 0.1437 0.144 6.59 0.1185 0.119 2.88 6.697 0.9312 2141089 PK04_098003 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A04 compound treatment 0.1237 0.124 5.67 0.0975 0.0975 2.37 5.6872 0.9251 2142093 PK04_098004 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A05 compound treatment 0.0657 0.0657 3.01 0.0535 0.0535 1.3 3.05 0.9294 2141744 PK04_098005 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A06 compound treatment 0.097 0.097 4.45 0.139 0.139 3.38 5.535 0.9908 2143237 PK04_098006 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A07 compound treatment 0.0607 0.0607 2.78 0.0615 0.0615 1.5 3.0255 0.9575 2141337 PK04_098007 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A08 compound treatment 0.084 0.084 3.85 0.086 0.086 2.09 4.2022 0.9588 2144129 PK04_098008 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A09 compound treatment 5.0E-4 5.03E-4 0.02 0.0089 0.00894 0.22 0.17 0.7777 2141791 PK04_098009 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A10 compound treatment 0.0535 0.0535 2.45 0.038 0.038 0.92 2.388 0.9109 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A11 compound treatment 0.102 0.102 4.68 0.098 0.098 2.38 4.9922 0.951 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A12 compound treatment 0.0597 0.0597 2.74 0.041 0.041 1.0 2.6406 0.9063 2143993 PK04_098012 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A13 mock treatment 0.0065 0.00651 0.3 0.015 0.015 0.36 0.4689 0.9951 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A14 mock treatment 0.0145 0.0145 0.67 0.019 0.019 0.46 0.7967 0.9841 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A15 compound treatment 0.0687 0.0687 3.15 0.0565 0.0565 1.37 3.1989 0.9308 2141695 PK04_098013 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A16 compound treatment 0.0455 0.0455 2.09 0.049 0.049 1.19 2.3177 0.9646 2144913 PK04_098014 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A17 compound treatment 0.0035 0.00351 0.16 0.003 0.00299 0.07 0.1653 0.9353 2141801 PK04_098015 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A18 compound treatment 0.1367 0.137 6.27 0.1115 0.111 2.71 6.3495 0.9297 2142117 PK04_098016 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A19 compound treatment 0.0285 0.0285 1.31 0.048 0.048 1.17 1.7493 0.9984 2141835 PK04_098017 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A20 compound treatment -0.0015 -0.0015 -0.07 0.002 0.00199 0.05 -0.0144 -0.1713 2144205 PK04_098018 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A21 compound treatment 0.0737 0.0737 3.38 0.0585 0.0585 1.42 3.3954 0.926 2141920 PK04_098019 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A22 compound treatment 0.1577 0.158 7.23 0.128 0.128 3.11 7.3141 0.929 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A23 compound treatment 0.1327 0.133 6.09 0.1345 0.134 3.27 6.6152 0.9576 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 A24 compound treatment 0.0817 0.0817 3.75 0.0755 0.0755 1.84 3.9471 0.9461 2143385 PK04_098022 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B01 compound treatment 0.0517 0.0517 2.37 0.0745 0.0745 1.81 2.9572 0.9912 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B02 compound treatment 0.0437 0.0437 2.0 0.0735 0.0735 1.79 2.6806 0.9984 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B03 compound treatment 0.0697 0.0697 3.2 0.0605 0.0605 1.47 3.3001 0.9379 2144209 PK04_098025 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B04 compound treatment 0.077 0.077 3.53 0.1135 0.113 2.76 4.448 0.9926 2142037 PK04_098026 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B05 compound treatment 0.0315 0.0315 1.44 0.027 0.027 0.66 1.4855 0.9362 2144313 PK04_098027 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B06 compound treatment 0.073 0.073 3.35 0.118 0.118 2.87 4.3957 0.997 2143245 PK04_098028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B07 compound treatment 0.082 0.082 3.76 0.0715 0.0715 1.74 3.8881 0.9385 2144661 PK04_098029 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B08 compound treatment 0.102 0.102 4.68 0.119 0.119 2.89 5.3532 0.9733 2143409 PK04_098030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B09 compound treatment 0.086 0.086 3.94 0.085 0.085 2.07 4.2499 0.9545 2144745 PK04_098031 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B10 compound treatment 0.0345 0.0345 1.58 0.053 0.053 1.29 2.0298 0.9948 2143049 PK04_098032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B11 compound treatment 0.106 0.106 4.86 0.104 0.104 2.53 5.225 0.9536 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B12 compound treatment 0.107 0.107 4.91 0.127 0.127 3.09 5.6529 0.9751 2141502 PK04_098034 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B13 mock treatment 0.0035 0.0035 0.16 0.009 0.00899 0.22 0.2681 0.9885 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B14 mock treatment 0.0105 0.0105 0.48 0.004 0.00402 0.1 0.4096 0.8335 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B15 compound treatment 0.037 0.037 1.7 0.028 0.028 0.68 1.681 0.9195 2142113 PK04_098035 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B16 compound treatment 0.0325 0.0325 1.49 0.018 0.018 0.44 1.3632 0.8776 2141859 PK04_098036 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B17 compound treatment 0.049 0.049 2.25 0.053 0.053 1.29 2.4999 0.9651 2144033 PK04_098037 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B18 compound treatment 0.0887 0.0887 4.07 0.0345 0.0345 0.84 3.4692 0.8353 2141540 PK04_098038 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B19 compound treatment 0.0455 0.0455 2.09 0.049 0.049 1.19 2.3177 0.9646 2144437 PK04_098039 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B20 compound treatment 0.092 0.092 4.22 0.071 0.071 1.73 4.2037 0.9222 2144725 PK04_098040 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B21 compound treatment 0.096 0.096 4.4 0.104 0.104 2.53 4.9008 0.9653 2143413 PK04_098041 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B22 compound treatment 0.146 0.146 6.7 0.11 0.11 2.67 6.6252 0.919 2141509 PK04_098042 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B23 compound treatment 0.114 0.114 5.23 0.096 0.096 2.33 5.3469 0.9339 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 B24 compound treatment 0.0697 0.0697 3.2 0.055 0.055 1.34 3.2055 0.9252 2141342 PK04_098044 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C01 compound treatment 0.0255 0.0255 1.17 0.01 0.00997 0.24 0.9983 0.8359 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C02 compound treatment 0.0065 0.0065 0.3 -0.01 -0.00998 -0.24 0.0392 0.102 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C03 compound treatment 0.0115 0.0115 0.53 0.021 0.021 0.51 0.7338 0.9999 2141834 PK04_098047 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C04 compound treatment 0.069 0.069 3.16 0.0815 0.0815 1.98 3.6385 0.9746 2142605 PK04_098048 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C05 compound treatment 0.102 0.102 4.68 0.082 0.082 1.99 4.7171 0.9277 2141398 PK04_098049 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C06 compound treatment 0.0415 0.0415 1.9 0.025 0.025 0.61 1.7753 0.8887 2143013 PK04_098050 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C07 compound treatment -0.0025 -0.0025 -0.11 -0.004 -0.00403 -0.1 -0.1503 -0.997 2141793 PK04_098051 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C08 compound treatment 0.045 0.045 2.06 0.092 0.092 2.24 3.0408 0.9992 2143277 PK04_098052 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C09 compound treatment 0.05 0.05 2.29 0.086 0.086 2.09 3.0998 0.9989 2141681 PK04_098053 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C10 compound treatment 0.0277 0.0277 1.27 0.0475 0.0475 1.15 1.7147 0.9989 2144125 PK04_098054 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C11 mock treatment -0.0105 -0.0105 -0.48 -0.007 -0.00698 -0.17 -0.4604 -0.902 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C12 mock treatment -0.0025 -0.0025 -0.11 -0.01 -0.00998 -0.24 -0.2526 -0.9412 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C13 compound treatment 0.033 0.033 1.51 0.064 0.064 1.56 2.1703 0.9999 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C14 compound treatment 0.045 0.045 2.06 0.065 0.065 1.58 2.5766 0.9913 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C15 mock treatment -0.0085 -0.00851 -0.39 -0.01 -0.00998 -0.24 -0.4475 -0.9739 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C16 mock treatment -5.0E-4 -4.97E-4 -0.02 -0.004 -0.00403 -0.1 -0.0855 -0.8489 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C17 compound treatment -5.0E-4 -4.97E-4 -0.02 0.011 0.011 0.27 0.1728 0.6444 2141461 PK04_098057 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C18 compound treatment 0.0175 0.0175 0.8 0.026 0.026 0.63 1.0143 0.993 2143145 PK04_098058 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C19 compound treatment 0.044 0.044 2.02 0.068 0.068 1.65 2.5957 0.9951 2141551 PK04_098059 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C20 compound treatment 0.0295 0.0295 1.35 0.034 0.034 0.83 1.541 0.972 2144941 PK04_098060 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C21 compound treatment 0.0457 0.0457 2.1 0.0625 0.0625 1.52 2.5563 0.9875 2141535 PK04_098061 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C22 compound treatment 0.0627 0.0627 2.88 0.0465 0.0465 1.13 2.8324 0.9168 2142185 PK04_098062 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C23 compound treatment -0.0065 -0.0065 -0.3 -0.006 -0.00603 -0.15 -0.3144 -0.9467 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 C24 compound treatment 0.0315 0.0315 1.44 0.046 0.046 1.12 1.8122 0.992 2144353 PK04_098064 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D01 compound treatment 0.126 0.126 5.78 0.123 0.123 2.99 6.2002 0.953 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D02 compound treatment 0.087 0.087 3.99 0.095 0.095 2.31 4.4542 0.9662 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D03 compound treatment 0.0395 0.0395 1.81 0.053 0.053 1.29 2.1919 0.9861 2142937 PK04_098067 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D04 compound treatment 0.117 0.117 5.37 0.133 0.133 3.23 6.0803 0.9706 2141997 PK04_098068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D05 compound treatment 0.0435 0.0435 1.99 0.042 0.042 1.02 2.1325 0.9516 2144781 PK04_098069 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D06 compound treatment 0.079 0.079 3.62 0.0825 0.0825 2.01 3.9799 0.9611 2144025 PK04_098070 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D07 compound treatment 0.087 0.087 3.99 0.118 0.118 2.87 4.8497 0.9869 2144817 PK04_098071 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D08 compound treatment 0.0557 0.0557 2.55 0.0575 0.0575 1.4 2.7946 0.9598 2144197 PK04_098072 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D09 compound treatment 0.0375 0.0375 1.72 0.032 0.032 0.78 1.766 0.9357 2144761 PK04_098073 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D10 compound treatment 0.081 0.081 3.71 0.074 0.074 1.8 3.8986 0.9446 2142125 PK04_098074 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D11 mock treatment 0.0075 0.0075 0.34 0.009 0.00902 0.22 0.3983 0.9763 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D12 mock treatment 0.0035 0.00349 0.16 0.008 0.00802 0.19 0.2511 0.9952 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D13 compound treatment 0.102 0.102 4.68 0.126 0.126 3.06 5.4736 0.9789 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D14 compound treatment 0.0265 0.0265 1.22 0.034 0.034 0.83 1.4437 0.9823 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D15 mock treatment 0.0025 0.0025 0.11 -0.001 -0.00103 -0.03 0.0634 0.5396 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D16 mock treatment 0.0075 0.0075 0.34 0.004 0.00399 0.1 0.3118 0.8724 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D17 compound treatment 0.0155 0.0155 0.71 0.027 0.027 0.66 0.9667 0.9992 2143045 PK04_098077 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D18 compound treatment 0.094 0.094 4.31 0.09 0.09 2.19 4.5952 0.9506 2142013 PK04_098078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D19 compound treatment 0.109 0.109 5.0 0.112 0.112 2.72 5.4599 0.9592 2142213 PK04_098079 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D20 compound treatment 0.0245 0.0245 1.12 0.022 0.022 0.53 1.1725 0.9423 2141447 PK04_098080 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D21 compound treatment 0.025 0.025 1.15 0.044 0.044 1.07 1.567 0.9994 2143393 PK04_098081 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D22 compound treatment 0.1717 0.172 7.87 0.1725 0.173 4.19 8.5333 0.9566 2065844 PK04_098082 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D23 compound treatment 0.0497 0.0497 2.28 0.0865 0.0865 2.1 3.0986 0.9992 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 D24 compound treatment 0.111 0.111 5.09 0.1175 0.117 2.86 5.6193 0.9627 2141197 PK04_098084 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E01 mock treatment 0.0025 0.0025 0.11 0.007 0.00697 0.17 0.2009 0.982 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E02 mock treatment 0.0015 0.0015 0.07 0.004 0.00397 0.1 0.1169 0.9864 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E03 compound treatment 0.034 0.034 1.56 0.022 0.022 0.53 1.4806 0.8982 2141526 PK04_098085 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E04 compound treatment 0.113 0.113 5.18 0.098 0.098 2.38 5.3489 0.9378 2142637 PK04_098086 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E05 compound treatment 0.077 0.077 3.53 0.078 0.078 1.9 3.8377 0.9575 2141181 PK04_098087 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E06 compound treatment 0.097 0.097 4.45 0.068 0.068 1.65 4.3143 0.9091 2142777 PK04_098088 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E07 compound treatment 0.0775 0.0775 3.55 0.047 0.047 1.14 3.3209 0.8896 2141090 PK04_098089 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E08 compound treatment 0.046 0.046 2.11 0.0325 0.0325 0.79 2.0502 0.9102 2144801 PK04_098090 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E09 mock treatment 0.0095 0.00949 0.44 -0.003 -0.00303 -0.07 0.2557 0.5791 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E10 mock treatment 0.0065 0.00649 0.3 0.011 0.011 0.27 0.3994 0.9985 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E11 compound treatment 0.054 0.054 2.48 0.064 0.064 1.56 2.8512 0.9749 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E12 compound treatment 0.079 0.079 3.62 0.075 0.075 1.82 3.851 0.9495 2144117 PK04_098092 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E13 compound treatment 0.055 0.055 2.52 0.091 0.091 2.21 3.3478 0.9979 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E14 compound treatment 0.092 0.092 4.22 0.122 0.122 2.97 5.0806 0.9851 2142133 PK04_098094 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E15 compound treatment 0.0425 0.0425 1.95 0.024 0.024 0.58 1.7906 0.8801 2141837 PK04_098095 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E16 compound treatment 0.101 0.101 4.63 0.1235 0.123 3.0 5.3982 0.978 2143333 PK04_098096 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E17 mock treatment 0.0015 0.00149 0.07 0.003 0.00299 0.07 0.0998 0.9996 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E18 mock treatment 0.0035 0.0035 0.16 0.002 0.00199 0.05 0.1477 0.8808 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E19 compound treatment 0.0707 0.0707 3.24 0.0755 0.0755 1.84 3.5904 0.9637 2141392 PK04_098097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E20 compound treatment 0.0425 0.0425 1.95 0.051 0.051 1.24 2.2548 0.9761 2144457 PK04_098098 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E21 compound treatment 0.067 0.067 3.07 0.129 0.129 3.14 4.3903 0.9999 2141783 PK04_098099 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E22 compound treatment 0.042 0.042 1.93 0.034 0.034 0.83 1.9463 0.9286 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E23 compound treatment 0.0697 0.0697 3.2 0.0575 0.0575 1.4 3.2485 0.9312 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 E24 compound treatment 0.0747 0.0747 3.43 0.0685 0.0685 1.67 3.5998 0.9451 2141993 PK04_098102 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F01 mock treatment 0.0015 0.0015 0.07 -0.011 -0.011 -0.27 -0.1406 -0.5086 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F02 mock treatment -0.0085 -0.00851 -0.39 -0.012 -0.012 -0.29 -0.4824 -0.9898 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F03 compound treatment 0.0537 0.0537 2.46 0.047 0.047 1.14 2.5492 0.939 2142917 PK04_098103 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F04 compound treatment 0.0125 0.0125 0.57 0.014 0.014 0.34 0.6459 0.9689 2142953 PK04_098104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F05 compound treatment 0.101 0.101 4.63 0.09 0.09 2.19 4.8222 0.9414 2144897 PK04_098105 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F06 compound treatment 0.0165 0.0165 0.76 0.023 0.023 0.56 0.9303 0.9889 2144329 PK04_098106 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F07 compound treatment 0.0407 0.0407 1.87 0.0345 0.0345 0.84 1.9127 0.9348 2144721 PK04_098107 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F08 compound treatment 0.052 0.052 2.38 0.0715 0.0715 1.74 2.9153 0.9879 2143969 PK04_098108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F09 mock treatment -0.0165 -0.0165 -0.76 -0.019 -0.019 -0.46 -0.8618 -0.9721 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F10 mock treatment -0.0065 -0.0065 -0.3 -0.008 -0.00798 -0.19 -0.3479 -0.9784 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F11 compound treatment 0.11 0.11 5.04 0.18 0.18 4.38 6.6614 0.9975 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F12 compound treatment 0.054 0.054 2.48 0.0785 0.0785 1.91 3.1005 0.9917 2141515 PK04_098110 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F13 compound treatment 0.111 0.111 5.09 0.127 0.127 3.09 5.7826 0.9713 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F14 compound treatment 0.045 0.045 2.06 0.118 0.118 2.87 3.4878 0.9869 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F15 compound treatment 0.0717 0.0717 3.29 0.0925 0.0925 2.25 3.9151 0.9828 2144873 PK04_098113 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F16 compound treatment 0.053 0.053 2.43 0.072 0.072 1.75 2.9563 0.987 2141199 PK04_098114 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F17 mock treatment -0.0105 -0.0105 -0.48 -0.011 -0.011 -0.27 -0.5297 -0.9617 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F18 mock treatment -0.0105 -0.0105 -0.48 -0.003 -0.00303 -0.07 -0.3925 -0.806 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F19 compound treatment 0.047 0.047 2.16 0.0735 0.0735 1.79 2.7876 0.9957 2142825 PK04_098115 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F20 compound treatment 0.0265 0.0265 1.22 0.04 0.04 0.97 1.5469 0.9939 2144217 PK04_098116 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F21 compound treatment 0.045 0.045 2.06 0.0705 0.0705 1.71 2.6711 0.9957 2144057 PK04_098117 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F22 compound treatment 0.0185 0.0185 0.85 0.029 0.029 0.7 1.0983 0.9958 2141689 PK04_098118 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F23 compound treatment 0.071 0.071 3.26 0.065 0.065 1.58 3.4196 0.9449 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 F24 compound treatment 0.0275 0.0275 1.26 0.035 0.035 0.85 1.4933 0.9816 2141464 PK04_098120 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G01 compound treatment 0.084 0.084 3.85 0.05 0.05 1.22 3.5833 0.8871 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G02 compound treatment 0.036 0.036 1.65 0.054 0.054 1.31 2.0956 0.9935 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G03 mock treatment 5.0E-4 5.03E-4 0.02 -0.004 -0.00403 -0.1 -0.053 -0.5265 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G04 mock treatment 0.0075 0.00749 0.34 -0.003 -0.00303 -0.07 0.1908 0.543 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G05 compound treatment 0.0817 0.0817 3.75 0.0855 0.0855 2.08 4.119 0.9614 2141531 PK04_098123 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G06 compound treatment 0.1 0.1 4.59 0.075 0.075 1.82 4.5319 0.9183 2143985 PK04_098124 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G07 compound treatment 0.1287 0.129 5.9 0.1325 0.132 3.22 6.4511 0.9594 2065843 PK04_098125 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G08 compound treatment 0.076 0.076 3.49 0.0635 0.0635 1.54 3.556 0.9329 2144713 PK04_098126 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G09 compound treatment 0.0305 0.0305 1.4 0.031 0.031 0.75 1.5218 0.9579 2141779 PK04_098127 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G10 compound treatment 0.0547 0.0547 2.51 0.0605 0.0605 1.47 2.8137 0.9676 2142633 PK04_098128 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G11 compound treatment 0.0707 0.0707 3.24 0.0655 0.0655 1.59 3.4185 0.9464 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G12 compound treatment 0.049 0.049 2.25 0.065 0.065 1.58 2.7063 0.9852 2142689 PK04_098130 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G13 compound treatment 0.0285 0.0285 1.31 0.025 0.025 0.61 1.3538 0.9393 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G14 compound treatment 0.0365 0.0365 1.67 0.042 0.042 1.02 1.9055 0.9719 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G15 compound treatment 0.08 0.08 3.67 0.097 0.097 2.36 4.2616 0.9772 2141192 PK04_098133 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G16 compound treatment 0.069 0.069 3.16 0.091 0.091 2.21 3.8018 0.9847 2142129 PK04_098134 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G17 compound treatment 0.063 0.063 2.89 0.084 0.084 2.04 3.4869 0.9856 2141728 PK04_098135 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G18 compound treatment 0.026 0.026 1.19 0.044 0.044 1.07 1.5994 0.9985 2144641 PK04_098136 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G19 mock treatment 0.0065 0.0065 0.3 0.004 0.00397 0.1 0.2791 0.8904 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G20 mock treatment -0.0035 -0.0035 -0.16 0.001 9.67E-4 0.02 -0.0968 -0.597 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G21 compound treatment 0.079 0.079 3.62 0.066 0.066 1.6 3.6962 0.9329 2141885 PK04_098137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G22 compound treatment 0.0215 0.0215 0.99 0.03 0.03 0.73 1.2128 0.989 2144357 PK04_098138 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G23 compound treatment 0.0387 0.0387 1.77 0.021 0.021 0.51 1.6158 0.875 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 G24 compound treatment 0.0547 0.0547 2.51 0.0535 0.0535 1.3 2.6934 0.9532 2142625 PK04_098140 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H01 compound treatment 0.077 0.077 3.53 0.067 0.067 1.63 3.6486 0.9383 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H02 compound treatment 0.052 0.052 2.38 0.0895 0.0895 2.18 3.2248 0.999 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H03 mock treatment 5.0E-4 5.03E-4 0.02 0.002 0.00197 0.05 0.0501 0.944 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H04 mock treatment 5.0E-4 5.03E-4 0.02 0.003 0.00302 0.07 0.0682 0.8865 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H05 compound treatment 0.105 0.105 4.82 0.109 0.109 2.65 5.2786 0.9604 2143493 PK04_098143 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H06 compound treatment 0.0727 0.0727 3.33 0.0535 0.0535 1.3 3.277 0.9157 2141857 PK04_098144 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H07 compound treatment 0.09 0.09 4.13 0.07 0.07 1.7 4.1217 0.9233 2143497 PK04_098145 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H08 compound treatment 0.1007 0.101 4.62 0.1015 0.101 2.47 5.0102 0.9569 2141183 PK04_098146 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H09 compound treatment 0.091 0.091 4.17 0.113 0.113 2.75 4.8934 0.9794 2143289 PK04_098147 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H10 compound treatment 0.0507 0.0507 2.33 0.0735 0.0735 1.79 2.9075 0.9915 2142033 PK04_098148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H11 compound treatment 0.0697 0.0697 3.2 0.0785 0.0785 1.91 3.6096 0.9696 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H12 compound treatment 0.083 0.083 3.81 0.112 0.112 2.72 4.6168 0.9865 2141965 PK04_098150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H13 compound treatment 0.098 0.098 4.49 0.0815 0.0815 1.98 4.5788 0.9323 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H14 compound treatment 0.0697 0.0697 3.2 0.0765 0.0765 1.86 3.5752 0.9668 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H15 compound treatment 0.0377 0.0377 1.73 0.0465 0.0465 1.13 2.0218 0.9788 2143953 PK04_098153 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H16 compound treatment 0.0787 0.0787 3.61 0.0785 0.0785 1.91 3.9014 0.9556 2142849 PK04_098154 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H17 compound treatment 0.102 0.102 4.68 0.128 0.128 3.11 5.508 0.9804 2142197 PK04_098155 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H18 compound treatment 0.098 0.098 4.49 0.1165 0.116 2.83 5.1806 0.9752 2141678 PK04_098156 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H19 mock treatment 0.0075 0.00749 0.34 0.003 0.00299 0.07 0.2943 0.8381 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H20 mock treatment 0.0045 0.00449 0.21 0.005 0.00502 0.12 0.2319 0.9687 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H21 compound treatment 0.054 0.054 2.48 0.088 0.088 2.14 3.2638 0.9973 2142657 PK04_098157 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H22 compound treatment 0.068 0.068 3.12 0.0615 0.0615 1.5 3.2622 0.9433 2141194 PK04_098158 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H23 compound treatment 0.0687 0.0687 3.15 0.0695 0.0695 1.69 3.4224 0.9573 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 H24 compound treatment 0.0305 0.0305 1.4 0.035 0.035 0.85 1.5906 0.9716 2141813 PK04_098160 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I01 compound treatment 0.0447 0.0447 2.05 0.0645 0.0645 1.57 2.5582 0.9912 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I02 compound treatment 0.0327 0.0327 1.5 0.0635 0.0635 1.54 2.1519 0.9999 2144813 PK04_098162 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I03 compound treatment 0.07 0.07 3.21 0.07 0.07 1.7 3.4732 0.9559 2141107 PK04_098163 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I04 compound treatment 0.1 0.1 4.59 0.1355 0.135 3.29 5.5721 0.9868 2142597 PK04_098164 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I05 mock treatment -0.0225 -0.0225 -1.03 -0.017 -0.017 -0.41 -1.022 -0.9195 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I06 mock treatment -0.0165 -0.0165 -0.76 -0.015 -0.015 -0.37 -0.7931 -0.9441 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I07 compound treatment 0.0045 0.00451 0.21 0.009 0.00897 0.22 0.3005 0.9997 2141144 PK04_098165 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I08 compound treatment 0.0437 0.0437 2.0 0.045 0.045 1.09 2.1905 0.9594 2142693 PK04_098166 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I09 compound treatment 0.0215 0.0215 0.99 0.013 0.013 0.32 0.9205 0.8891 2141896 PK04_098167 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I10 compound treatment 0.11 0.11 5.04 0.128 0.128 3.11 5.7674 0.9731 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I11 compound treatment 0.0115 0.0115 0.53 0.023 0.023 0.56 0.7682 0.9996 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I12 compound treatment 0.084 0.084 3.85 0.098 0.098 2.38 4.4085 0.9733 2142049 PK04_098170 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I13 compound treatment 0.036 0.036 1.65 0.043 0.043 1.05 1.9065 0.9757 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I14 compound treatment 0.051 0.051 2.34 0.086 0.086 2.09 3.1322 0.9984 2143477 PK04_098172 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I15 compound treatment 0.0657 0.0657 3.01 0.0615 0.0615 1.5 3.1876 0.9477 2141373 PK04_098173 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I16 compound treatment 0.0647 0.0647 2.97 0.0785 0.0785 1.91 3.4475 0.9772 2144645 PK04_098174 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I17 compound treatment 0.0045 0.0045 0.21 0.001 9.67E-4 0.02 0.1626 0.7826 2141116 PK04_098175 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I18 compound treatment 0.039 0.039 1.79 0.056 0.056 1.36 2.2273 0.9909 2142097 PK04_098176 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I19 compound treatment 0.0085 0.0085 0.39 0.011 0.011 0.27 0.4646 0.983 2141442 PK04_098177 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I20 compound treatment 0.0557 0.0557 2.55 0.0695 0.0695 1.69 3.0009 0.9799 2142005 PK04_098178 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I21 mock treatment -0.0135 -0.0135 -0.62 -0.021 -0.021 -0.51 -0.7989 -0.9955 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I22 mock treatment -0.0165 -0.0165 -0.76 -0.017 -0.017 -0.41 -0.8274 -0.9597 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I23 compound treatment 0.1117 0.112 5.12 0.1195 0.119 2.91 5.6764 0.9639 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 I24 compound treatment 0.049 0.049 2.25 0.0545 0.0545 1.32 2.5257 0.9682 2144905 PK04_098180 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J01 compound treatment 0.0847 0.0847 3.88 0.0805 0.0805 1.96 4.1303 0.9497 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J02 compound treatment 0.0275 0.0275 1.26 0.039 0.039 0.95 1.5621 0.9901 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J03 compound treatment 0.0445 0.0445 2.04 0.055 0.055 1.34 2.3884 0.979 2142925 PK04_098183 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J04 compound treatment 0.0155 0.0155 0.71 0.02 0.02 0.49 0.8463 0.9828 2141810 PK04_098184 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J05 mock treatment -5.0E-4 -4.97E-4 -0.02 -0.002 -0.00203 -0.05 -0.0511 -0.9383 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J06 mock treatment 5.0E-4 5.03E-4 0.02 0.003 0.00302 0.07 0.0682 0.8865 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J07 compound treatment 0.152 0.152 6.97 0.125 0.125 3.04 7.0777 0.9308 2143253 PK04_098185 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J08 compound treatment 0.097 0.097 4.45 0.088 0.088 2.14 4.6581 0.9437 2141219 PK04_098186 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J09 compound treatment 0.0495 0.0495 2.27 0.041 0.041 1.0 2.3098 0.9317 2142945 PK04_098187 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J10 compound treatment 0.0245 0.0245 1.12 0.026 0.026 0.63 1.2413 0.9629 2141450 PK04_098188 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J11 compound treatment 0.0045 0.0045 0.21 0.005 0.00497 0.12 0.2314 0.9674 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J12 compound treatment 0.1207 0.121 5.53 0.1615 0.161 3.93 6.6903 0.9859 2141139 PK04_098190 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J13 compound treatment 0.048 0.048 2.2 0.044 0.044 1.07 2.3128 0.945 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J14 compound treatment 0.095 0.095 4.36 0.1055 0.105 2.56 4.8942 0.9681 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J15 compound treatment 0.075 0.075 3.44 0.0805 0.0805 1.96 3.8158 0.9643 2142837 PK04_098193 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J16 compound treatment 0.0305 0.0305 1.4 0.036 0.036 0.88 1.6078 0.9745 2141784 PK04_098194 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J17 compound treatment 0.0325 0.0325 1.49 0.04 0.04 0.97 1.7414 0.9786 2144425 PK04_098195 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J18 compound treatment 0.077 0.077 3.53 0.127 0.127 3.09 4.6802 0.9978 2141332 PK04_098196 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J19 compound treatment 0.0687 0.0687 3.15 0.0675 0.0675 1.64 3.388 0.9538 2143957 PK04_098197 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J20 compound treatment 0.0205 0.0205 0.94 0.029 0.029 0.7 1.1632 0.9899 2141933 PK04_098198 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J21 mock treatment 5.0E-4 5.03E-4 0.02 0.0 -3.28E-5 0.0 0.0157 0.6822 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J22 mock treatment 0.0025 0.0025 0.11 -0.005 -0.00503 -0.12 -0.0054 -0.0321 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J23 compound treatment 0.082 0.082 3.76 0.084 0.084 2.04 4.103 0.9588 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 J24 compound treatment 0.048 0.048 2.2 0.0535 0.0535 1.3 2.4761 0.9685 2141196 PK04_098200 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K01 compound treatment 0.06 0.06 2.75 0.078 0.078 1.9 3.2865 0.9835 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K02 compound treatment 0.057 0.057 2.61 0.102 0.102 2.48 3.6018 0.9997 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K03 compound treatment -0.0095 -0.0095 -0.44 0.001 9.67E-4 0.02 -0.2913 -0.668 2141439 PK04_098203 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K04 compound treatment 0.093 0.093 4.26 0.077 0.077 1.87 4.3393 0.9317 2143329 PK04_098204 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K05 compound treatment 0.0747 0.0747 3.43 0.0845 0.0845 2.05 3.8749 0.9701 2141725 PK04_098205 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K06 compound treatment 0.095 0.095 4.36 0.058 0.058 1.41 4.0775 0.8905 2142973 PK04_098206 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K07 mock treatment -0.0165 -0.0165 -0.76 -0.008 -0.00803 -0.2 -0.673 -0.8614 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K08 mock treatment -0.0065 -0.00651 -0.3 -0.005 -0.00503 -0.12 -0.2975 -0.9225 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K09 compound treatment 0.1587 0.159 7.28 0.1635 0.163 3.98 7.9569 0.9595 2141136 PK04_098207 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K10 compound treatment 0.0055 0.0055 0.25 0.01 0.00999 0.24 0.3501 0.9998 2143005 PK04_098208 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K11 compound treatment 0.0305 0.0305 1.4 0.017 0.017 0.41 1.2811 0.8784 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K12 compound treatment 0.095 0.095 4.36 0.092 0.092 2.24 4.6621 0.952 2144741 PK04_098210 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K13 compound treatment 0.0415 0.0415 1.9 0.049 0.049 1.19 2.188 0.9745 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K14 compound treatment 0.075 0.075 3.44 0.083 0.083 2.02 3.8588 0.9677 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K15 mock treatment 0.0015 0.0015 0.07 0.01 0.00994 0.24 0.2196 0.8739 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K16 mock treatment -0.0025 -0.0025 -0.11 0.002 0.00197 0.05 -0.0472 -0.38 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K17 compound treatment 0.057 0.057 2.61 0.092 0.092 2.24 3.4299 0.997 2141530 PK04_098213 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K18 compound treatment 0.0377 0.0377 1.73 0.034 0.034 0.83 1.8069 0.9429 2143169 PK04_098214 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K19 compound treatment 0.054 0.054 2.48 0.052 0.052 1.26 2.6449 0.9513 2141707 PK04_098215 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K20 compound treatment 0.0085 0.00849 0.39 0.012 0.012 0.29 0.4815 0.9898 2143073 PK04_098216 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K21 compound treatment -0.0075 -0.00751 -0.34 -0.011 -0.011 -0.27 -0.4328 -0.9923 2141428 PK04_098217 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K22 compound treatment 0.0637 0.0637 2.92 0.0675 0.0675 1.64 3.2259 0.9628 2142725 PK04_098218 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K23 mock treatment -0.0055 -0.00551 -0.25 -0.009 -0.00898 -0.22 -0.333 -0.9974 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 K24 mock treatment -0.0025 -0.00251 -0.11 0.01 0.00999 0.24 0.0904 0.3365 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L01 compound treatment 0.09 0.09 4.13 0.083 0.083 2.02 4.3452 0.9458 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L02 compound treatment 0.129 0.129 5.92 0.142 0.142 3.45 6.6242 0.9671 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L03 compound treatment 0.0867 0.0867 3.98 0.0955 0.0955 2.32 4.4531 0.9672 2142733 PK04_098221 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L04 compound treatment 0.0175 0.0175 0.8 0.01 0.00999 0.24 0.7392 0.8816 2141934 PK04_098222 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L05 compound treatment 0.06 0.06 2.75 0.073 0.073 1.77 3.2005 0.9775 2143873 PK04_098223 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L06 compound treatment 0.0385 0.0385 1.77 0.039 0.039 0.95 1.9188 0.9575 2141797 PK04_098224 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L07 mock treatment 0.0025 0.00249 0.11 0.002 0.00199 0.05 0.115 0.9266 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L08 mock treatment 0.0035 0.00349 0.16 0.003 0.00297 0.07 0.1643 0.9351 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L09 compound treatment 0.0335 0.0335 1.54 0.033 0.033 0.8 1.6535 0.9541 2142957 PK04_098225 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L10 compound treatment 0.0185 0.0185 0.85 0.025 0.025 0.61 1.0296 0.9866 3413983 PK04_098226 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L11 compound treatment 0.0947 0.0947 4.34 0.0955 0.0955 2.32 4.7125 0.957 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L12 compound treatment 0.0145 0.0145 0.67 0.014 0.014 0.34 0.7107 0.9515 3413985 PK04_098228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L13 compound treatment 0.108 0.108 4.95 0.1035 0.103 2.52 5.2813 0.9507 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L14 compound treatment 0.0275 0.0275 1.26 0.022 0.022 0.53 1.2698 0.927 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L15 mock treatment 0.0055 0.00549 0.25 0.001 9.87E-4 0.02 0.1951 0.771 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L16 mock treatment 0.0025 0.00249 0.11 0.001 9.87E-4 0.02 0.0978 0.8373 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L17 compound treatment 0.0325 0.0325 1.49 0.037 0.037 0.9 1.6898 0.9707 2143089 PK04_098231 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L18 compound treatment 0.0365 0.0365 1.67 0.035 0.035 0.85 1.7852 0.9507 3413990 PK04_098232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L19 compound treatment 0.067 0.067 3.07 0.071 0.071 1.73 3.3931 0.9628 2144137 PK04_098233 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L20 compound treatment 0.0175 0.0175 0.8 0.017 0.017 0.41 0.8596 0.9523 3413992 PK04_098234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L21 compound treatment 0.091 0.091 4.17 0.106 0.106 2.58 4.7731 0.9732 2143369 PK04_098235 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L22 compound treatment 0.0315 0.0315 1.44 0.035 0.035 0.85 1.623 0.9681 3413998 PK04_098236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5cccc(Br)c5)C/C=C/C[C@@H](Cc6cccc(Br)c6)C(=O)O[C@@H]14 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L23 mock treatment 0.0055 0.00549 0.25 0.005 0.00502 0.12 0.2644 0.9446 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 L24 mock treatment 0.0175 0.0175 0.8 0.024 0.024 0.58 0.9799 0.9877 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M01 compound treatment 0.128 0.128 5.87 0.17 0.17 4.13 7.0732 0.9853 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M02 compound treatment 0.0255 0.0255 1.17 0.032 0.032 0.78 1.3769 0.9804 2144277 PK04_098238 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M03 compound treatment 0.019 0.019 0.87 0.037 0.037 0.9 1.2521 0.9999 2143353 PK04_098239 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M04 compound treatment 0.028 0.028 1.28 0.06 0.06 1.46 1.9394 0.998 2142753 PK04_098240 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M05 compound treatment 0.0335 0.0335 1.54 0.035 0.035 0.85 1.6879 0.9611 2142713 PK04_098241 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M06 compound treatment 0.138 0.138 6.33 0.153 0.153 3.72 7.1051 0.9679 2143893 PK04_098242 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M07 compound treatment -0.0035 -0.0035 -0.16 -0.007 -0.00703 -0.17 -0.2343 -0.9995 2143173 PK04_098243 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M08 compound treatment 0.0567 0.0567 2.6 0.0555 0.0555 1.35 2.7926 0.9533 2143913 PK04_098244 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M09 mock treatment 0.0025 0.0025 0.11 -0.004 -0.00403 -0.1 0.0118 0.0783 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M10 mock treatment -0.0025 -0.0025 -0.11 0.002 0.00197 0.05 -0.0472 -0.38 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M11 compound treatment 0.0507 0.0507 2.33 0.0485 0.0485 1.18 2.4777 0.9505 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M12 compound treatment 0.0465 0.0465 2.13 0.042 0.042 1.02 2.2298 0.9431 2144453 PK04_098246 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M13 mock treatment -0.0035 -0.0035 -0.16 -0.003 -0.00303 -0.07 -0.1655 -0.9379 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M14 mock treatment -0.0025 -0.0025 -0.11 0.0 -3.28E-5 0.0 -0.0815 -0.712 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M15 compound treatment 0.06 0.06 2.75 0.0815 0.0815 1.98 3.3466 0.987 2142065 PK04_098247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M16 compound treatment 0.084 0.084 3.85 0.098 0.098 2.38 4.4085 0.9733 2143293 PK04_098248 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M17 compound treatment 0.066 0.066 3.03 0.089 0.089 2.16 3.6701 0.9865 2142857 PK04_098249 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M18 compound treatment 0.118 0.118 5.41 0.148 0.148 3.6 6.3707 0.9804 2142613 PK04_098250 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M19 compound treatment 0.0617 0.0617 2.83 0.0445 0.0445 1.08 2.7656 0.913 2142697 PK04_098251 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M20 compound treatment 0.097 0.097 4.45 0.09 0.09 2.19 4.6925 0.9466 2144821 PK04_098252 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M21 compound treatment -0.0065 -0.0065 -0.3 0.001 9.68E-4 0.02 -0.194 -0.6492 2142965 PK04_098253 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M22 compound treatment 0.0435 0.0435 1.99 0.049 0.049 1.19 2.2528 0.9696 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M23 compound treatment 0.0265 0.0265 1.22 0.024 0.024 0.58 1.2718 0.9434 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 M24 compound treatment 0.091 0.091 4.17 0.121 0.121 2.94 5.031 0.9854 2144937 PK04_098256 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N01 compound treatment 0.0907 0.0907 4.16 0.0935 0.0935 2.27 4.5484 0.9596 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N02 compound treatment 0.0295 0.0295 1.35 0.035 0.035 0.85 1.5582 0.975 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N03 compound treatment 0.046 0.046 2.11 0.08 0.08 1.94 2.8669 0.9992 2143297 PK04_098259 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N04 compound treatment 0.0275 0.0275 1.26 0.038 0.038 0.92 1.5449 0.9883 3414005 PK04_098260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N05 compound treatment 0.05 0.05 2.29 0.079 0.079 1.92 2.9794 0.9961 2142017 PK04_098261 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N06 compound treatment 0.0195 0.0195 0.89 0.027 0.027 0.66 1.0964 0.9884 3188747 PK04_098262 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)CCc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N07 compound treatment 0.0305 0.0305 1.4 0.042 0.042 1.02 1.711 0.988 2143017 PK04_098263 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N08 compound treatment 0.0175 0.0175 0.8 0.027 0.027 0.66 1.0315 0.995 3188748 PK04_098264 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N09 mock treatment -0.0085 -0.00851 -0.39 -0.01 -0.00998 -0.24 -0.4475 -0.9739 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N10 mock treatment -0.0025 -0.0025 -0.11 0.003 0.00297 0.07 -0.03 -0.2214 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N11 compound treatment 0.0235 0.0235 1.08 0.016 0.016 0.39 1.037 0.9051 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N12 compound treatment 0.0165 0.0165 0.76 0.017 0.017 0.41 0.8272 0.9594 3069249 PK04_098266 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3c(OC)cccc3OC)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N13 mock treatment -0.0025 -0.0025 -0.11 -0.007 -0.00703 -0.17 -0.2019 -0.981 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N14 mock treatment -5.0E-4 -4.97E-4 -0.02 -0.004 -0.00403 -0.1 -0.0855 -0.8489 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N15 compound treatment 0.0195 0.0195 0.89 0.026 0.026 0.63 1.0792 0.9855 2143165 PK04_098267 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N16 compound treatment 0.0325 0.0325 1.49 0.024 0.024 0.58 1.4663 0.9162 3188751 PK04_098268 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N17 compound treatment 0.0135 0.0135 0.62 0.012 0.012 0.29 0.6439 0.9409 2144365 PK04_098269 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N18 compound treatment 0.0495 0.0495 2.27 0.065 0.065 1.58 2.7225 0.9843 3188752 PK04_098270 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3cccc(F)c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N19 compound treatment 0.058 0.058 2.66 0.07 0.07 1.7 3.0841 0.9767 2142105 PK04_098271 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N20 compound treatment 0.0335 0.0335 1.54 0.033 0.033 0.8 1.6535 0.9541 3068687 PK04_098272 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N21 compound treatment 0.0065 0.0065 0.3 0.013 0.013 0.32 0.4341 0.9996 2144245 PK04_098273 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N22 compound treatment 0.0365 0.0365 1.67 0.061 0.061 1.48 2.2322 0.9982 3068689 PK04_098274 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N23 compound treatment 0.0235 0.0235 1.08 0.017 0.017 0.41 1.0541 0.9133 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 N24 compound treatment 0.0627 0.0627 2.88 0.055 0.055 1.34 2.9786 0.9393 3188876 PK04_098276 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O01 compound treatment 0.1187 0.119 5.44 0.1505 0.15 3.66 6.4363 0.9813 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O02 compound treatment 0.127 0.127 5.82 0.146 0.146 3.55 6.6281 0.9718 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O03 compound treatment 0.0075 0.0075 0.34 0.008 0.00797 0.19 0.3803 0.9631 2144345 PK04_098279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O04 compound treatment 0.0527 0.0527 2.42 0.0555 0.0555 1.35 2.6629 0.9621 2142673 PK04_098280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O05 compound treatment 0.0697 0.0697 3.2 0.0715 0.0715 1.74 3.4892 0.959 2143977 PK04_098281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O06 compound treatment 0.107 0.107 4.91 0.124 0.124 3.01 5.6013 0.9726 2142077 PK04_098282 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O07 compound treatment 0.064 0.064 2.93 0.0895 0.0895 2.18 3.6139 0.9892 2141985 PK04_098283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O08 compound treatment 0.063 0.063 2.89 0.0775 0.0775 1.88 3.3751 0.9785 2143485 PK04_098284 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O09 compound treatment 0.063 0.063 2.89 0.074 0.074 1.8 3.315 0.974 2144665 PK04_098285 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O10 compound treatment 0.089 0.089 4.08 0.0875 0.0875 2.13 4.3901 0.9539 2143273 PK04_098286 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O11 mock treatment 0.0085 0.0085 0.39 0.008 0.00797 0.19 0.4127 0.9479 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O12 mock treatment 0.0135 0.0135 0.62 0.018 0.018 0.44 0.7471 0.9855 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O13 compound treatment 0.0095 0.0095 0.44 0.009 0.00899 0.22 0.4626 0.9491 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O14 compound treatment 0.0777 0.0777 3.56 0.0825 0.0825 2.01 3.9378 0.963 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O15 compound treatment 0.0475 0.0475 2.18 0.038 0.038 0.92 2.1934 0.927 2144317 PK04_098289 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O16 compound treatment 0.0417 0.0417 1.91 0.0575 0.0575 1.4 2.3406 0.9881 2143905 PK04_098290 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O17 compound treatment 0.069 0.069 3.16 0.0945 0.0945 2.3 3.862 0.9876 2143917 PK04_098291 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O18 compound treatment 0.0035 0.0035 0.16 0.005 0.00502 0.12 0.1998 0.9908 2144253 PK04_098292 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O19 compound treatment 0.0817 0.0817 3.75 0.0815 0.0815 1.98 4.0503 0.9556 2144105 PK04_098293 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O20 compound treatment 0.0395 0.0395 1.81 0.039 0.039 0.95 1.9512 0.9544 2144293 PK04_098294 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O21 compound treatment 0.0657 0.0657 3.01 0.0705 0.0705 1.71 3.3423 0.9643 2142997 PK04_098295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O22 compound treatment 0.106 0.106 4.86 0.098 0.098 2.38 5.1219 0.9462 2144737 PK04_098296 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O23 compound treatment 0.0085 0.00849 0.39 0.007 0.00697 0.17 0.3952 0.9305 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 O24 compound treatment 0.0837 0.0837 3.84 0.1135 0.113 2.76 4.6653 0.9869 2142677 PK04_098298 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P01 compound treatment 0.0827 0.0827 3.79 0.0515 0.0515 1.25 3.5669 0.8931 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P02 compound treatment 0.0575 0.0575 2.64 0.0745 0.0745 1.81 3.1452 0.9832 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P03 compound treatment 0.081 0.081 3.71 0.093 0.093 2.26 4.2253 0.9717 2142593 PK04_098301 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P04 compound treatment 0.0495 0.0495 2.27 0.049 0.049 1.19 2.4474 0.9547 3000699 PK04_098302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P05 compound treatment 0.0475 0.0475 2.18 0.042 0.042 1.02 2.2622 0.9404 2144921 PK04_098303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P06 compound treatment 0.0625 0.0625 2.87 0.07 0.07 1.7 3.23 0.969 3000700 PK04_098304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P07 compound treatment 0.0737 0.0737 3.38 0.0905 0.0905 2.2 3.9456 0.9784 2143937 PK04_098305 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P08 compound treatment 0.0155 0.0155 0.71 0.016 0.016 0.39 0.7776 0.9597 3000701 PK04_098306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P09 compound treatment 0.0385 0.0385 1.77 0.04 0.04 0.97 1.936 0.9605 2144785 PK04_098307 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P10 compound treatment 0.0355 0.0355 1.63 0.036 0.036 0.88 1.7699 0.9576 3089322 PK04_098308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P11 mock treatment 0.0155 0.0155 0.71 0.012 0.012 0.29 0.7088 0.9225 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P12 mock treatment 0.0115 0.0115 0.53 0.017 0.017 0.41 0.665 0.9927 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P13 compound treatment 0.0577 0.0577 2.65 0.062 0.062 1.51 2.9368 0.9644 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P14 compound treatment 0.0635 0.0635 2.91 0.037 0.037 0.9 2.695 0.8843 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P15 compound treatment 0.0365 0.0365 1.67 0.043 0.043 1.05 1.9227 0.9743 2144225 PK04_098311 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P16 compound treatment 0.0675 0.0675 3.1 0.051 0.051 1.24 3.0654 0.9193 3000703 PK04_098312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P17 compound treatment 0.067 0.067 3.07 0.074 0.074 1.8 3.4447 0.9675 2141953 PK04_098313 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P18 compound treatment 0.0405 0.0405 1.86 0.045 0.045 1.09 2.0868 0.9681 3000704 PK04_098314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)c4cc5ccccc5[nH]4)[C@H]1OC(=O)c6cc7ccccc7[nH]6 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P19 compound treatment 0.068 0.068 3.12 0.059 0.059 1.43 3.2192 0.9379 2143337 PK04_098315 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P20 compound treatment 0.0515 0.0515 2.36 0.044 0.044 1.07 2.4263 0.9358 3089326 PK04_098316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P21 compound treatment 0.067 0.067 3.07 0.048 0.048 1.17 2.9976 0.9121 2143233 PK04_098317 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P22 compound treatment 0.0465 0.0465 2.13 0.042 0.042 1.02 2.2298 0.9431 3089328 PK04_098318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P23 compound treatment 0.0455 0.0455 2.09 0.047 0.047 1.14 2.2833 0.9598 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2098 P24 compound treatment 0.0335 0.0335 1.54 0.058 0.058 1.41 2.0833 0.9991 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A01 compound treatment -0.0188 -0.0188 -0.86 0.0045 0.00456 0.11 -0.5309 -0.611 3052787 PK04_100001 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A02 compound treatment 0.0102 0.0102 0.47 0.0315 0.0315 0.77 0.8732 0.972 3052649 PK04_100002 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A03 compound treatment 0.0022 0.00221 0.1 0.0065 0.00654 0.16 0.1839 0.9763 3176622 PK04_100003 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A04 compound treatment 0.0012 0.00121 0.06 0.0115 0.0115 0.28 0.2375 0.8306 3175961 PK04_100004 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A05 compound treatment 0.0042 0.00423 0.19 0.0045 0.00454 0.11 0.215 0.9643 3176556 PK04_100005 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A06 compound treatment 0.0052 0.00521 0.24 0.0055 0.00554 0.13 0.264 0.9632 3176630 PK04_100006 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A07 compound treatment 0.0032 0.00323 0.15 -0.0095 -0.00946 -0.23 -0.0581 -0.2124 3175901 PK04_100007 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A08 compound treatment -0.0098 -0.00977 -0.45 0.0026 0.00261 0.06 -0.2721 -0.6012 3176729 PK04_100008 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A09 compound treatment 0.0392 0.0392 1.8 0.0485 0.0485 1.18 2.1058 0.9792 3052580 PK04_100009 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A10 compound treatment -0.0028 -0.00279 -0.13 -0.0045 -0.00447 -0.11 -0.1673 -0.9966 3176731 PK04_100010 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A11 compound treatment 0.0432 0.0432 1.98 0.0325 0.0325 0.79 1.9604 0.9189 3176633 PK04_100011 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A12 compound treatment 0.0042 0.00423 0.19 -4.0E-4 -3.91E-4 -0.01 0.1303 0.6716 3176445 PK04_100012 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A13 mock treatment 0.0062 0.00623 0.29 0.0095 0.00954 0.23 0.3658 0.9947 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A14 mock treatment 0.0082 0.00821 0.38 -0.0045 -0.00447 -0.11 0.1893 0.4834 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A15 compound treatment 0.0707 0.0707 3.24 0.0565 0.0565 1.37 3.2647 0.927 3175963 PK04_100013 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A16 compound treatment 0.0172 0.0172 0.79 0.0195 0.0195 0.47 0.8938 0.9705 3052785 PK04_100014 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A17 compound treatment -0.0178 -0.0178 -0.82 -0.0275 -0.0275 -0.67 -1.0492 -0.9951 3052837 PK04_100015 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A18 compound treatment 0.0042 0.00423 0.19 0.0065 0.00656 0.16 0.2499 0.9954 3176262 PK04_100016 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A19 compound treatment -0.0058 -0.00577 -0.26 0.0026 0.00261 0.06 -0.1424 -0.5232 3176686 PK04_100017 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A20 compound treatment 0.0052 0.00521 0.24 -0.0075 -0.00747 -0.18 0.0405 0.135 3176371 PK04_100018 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A21 compound treatment -0.0108 -0.0108 -0.49 -0.0115 -0.0115 -0.28 -0.5471 -0.9631 3052829 PK04_100019 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A22 compound treatment 0.0072 0.00721 0.33 0.0035 0.00353 0.09 0.2945 0.8623 3052833 PK04_100020 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A23 compound treatment 0.0022 0.00223 0.1 -0.0055 -0.00543 -0.13 -0.0211 -0.1263 3052878 PK04_100021 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 A24 compound treatment -0.0018 -0.00179 -0.08 0.0125 0.0125 0.3 0.1574 0.4985 3052694 PK04_100022 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B01 compound treatment -0.0038 -0.00379 -0.17 -0.0155 -0.0155 -0.38 -0.3889 -0.9386 3052928 PK04_100023 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B02 compound treatment 0.0512 0.0512 2.35 0.0525 0.0525 1.28 2.5636 0.959 3052800 PK04_100024 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B03 compound treatment 0.0222 0.0222 1.02 0.0135 0.0135 0.33 0.9528 0.8903 3052842 PK04_100025 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B04 compound treatment -0.0658 -0.0658 -3.02 -0.0595 -0.0595 -1.45 -3.1558 -0.9433 3176782 PK04_100026 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B05 compound treatment -8.0E-4 -7.93E-4 -0.04 0.0045 0.00454 0.11 0.0523 0.45 3175971 PK04_100027 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B06 compound treatment 0.0172 0.0172 0.79 0.0215 0.0215 0.52 0.9282 0.9802 3176561 PK04_100028 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B07 compound treatment 0.0152 0.0152 0.7 0.0125 0.0125 0.3 0.7086 0.9311 3176369 PK04_100029 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B08 compound treatment 0.0022 0.00221 0.1 -0.0025 -0.00247 -0.06 0.0292 0.2481 3176441 PK04_100030 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B09 compound treatment 0.0497 0.0497 2.28 0.0588 0.0588 1.43 2.6233 0.9748 3052641 PK04_100031 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B10 compound treatment 0.0022 0.00221 0.1 0.0055 0.00554 0.13 0.1667 0.9901 3176555 PK04_100032 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B11 compound treatment 0.0597 0.0597 2.74 0.0418 0.0418 1.02 2.6553 0.9091 3176554 PK04_100033 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B12 compound treatment 0.0162 0.0162 0.74 0.0045 0.00454 0.11 0.6035 0.8032 3052747 PK04_100034 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B13 mock treatment 0.0142 0.0142 0.65 0.0195 0.0195 0.47 0.7965 0.9879 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B14 mock treatment 0.0122 0.0122 0.56 0.0025 0.00258 0.06 0.4401 0.7813 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B15 compound treatment -0.0568 -0.0568 -2.6 -0.0655 -0.0655 -1.59 -2.9671 -0.9721 3052707 PK04_100035 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B16 compound treatment 0.0607 0.0607 2.78 0.0165 0.0165 0.4 2.2527 0.8009 3176447 PK04_100036 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B17 compound treatment 0.0252 0.0252 1.16 0.0025 0.00253 0.06 0.8609 0.7438 3176194 PK04_100037 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B18 compound treatment 0.0042 0.00421 0.19 0.0075 0.00754 0.18 0.266 0.9997 3176504 PK04_100038 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B19 compound treatment 0.0072 0.00721 0.33 0.0075 0.00754 0.18 0.3632 0.9613 3176439 PK04_100039 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B20 compound treatment 0.0052 0.00523 0.24 0.0065 0.00658 0.16 0.2825 0.9806 3176678 PK04_100040 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B21 compound treatment 0.0162 0.0162 0.74 0.0115 0.0115 0.28 0.7238 0.9112 3176260 PK04_100041 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B22 compound treatment 0.0022 0.00223 0.1 0.0085 0.00857 0.21 0.2196 0.9461 3176621 PK04_100042 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B23 compound treatment -0.0148 -0.0148 -0.68 0.0125 0.0125 0.3 -0.2642 -0.3552 3176370 PK04_100043 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 B24 compound treatment 0.0557 0.0557 2.55 0.0788 0.0788 1.92 3.1617 0.99 3176636 PK04_100044 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C01 compound treatment 0.0052 0.00521 0.24 -0.0025 -0.00247 -0.06 0.1265 0.5137 3052532 PK04_100045 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C02 compound treatment -0.0098 -0.00977 -0.45 -0.0025 -0.00243 -0.06 -0.3586 -0.7933 3052638 PK04_100046 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C03 compound treatment -0.0128 -0.0128 -0.59 -0.0085 -0.00847 -0.21 -0.5604 -0.9013 3052540 PK04_100047 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C04 compound treatment -0.0018 -0.00177 -0.08 -0.0065 -0.00643 -0.16 -0.168 -0.9537 3052751 PK04_100048 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C05 compound treatment 0.0052 0.00521 0.24 -0.0045 -0.00447 -0.11 0.0921 0.351 3052702 PK04_100049 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C06 compound treatment -0.0068 -0.00677 -0.31 -0.0055 -0.00543 -0.13 -0.3129 -0.9273 3176680 PK04_100050 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C07 compound treatment -0.0018 -0.00179 -0.08 0.0015 0.00153 0.04 -0.0318 -0.3516 3052743 PK04_100051 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C08 compound treatment -0.0098 -0.00977 -0.45 -0.0044 -0.00439 -0.11 -0.3925 -0.8518 3176043 PK04_100052 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C09 compound treatment 0.0867 0.0867 3.98 0.0878 0.0878 2.14 4.3217 0.9575 3052925 PK04_100053 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C10 compound treatment -0.0058 -0.00577 -0.26 -0.0195 -0.0195 -0.47 -0.5219 -0.9623 3176324 PK04_100054 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C11 mock treatment -0.0068 -0.00677 -0.31 -0.0085 -0.00843 -0.2 -0.3645 -0.9796 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C12 mock treatment -0.0068 -0.00677 -0.31 -0.0085 -0.00843 -0.2 -0.3645 -0.9796 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C13 compound treatment 0.1277 0.128 5.86 0.0318 0.0318 0.77 4.6883 0.7937 3176376 PK04_100055 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C14 compound treatment -0.0108 -0.0108 -0.49 -0.0125 -0.0125 -0.3 -0.5643 -0.9723 3176324 PK04_100056 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C15 mock treatment -0.0108 -0.0108 -0.49 -0.0135 -0.0135 -0.33 -0.5815 -0.9799 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C16 mock treatment -0.0108 -0.0108 -0.49 -0.0145 -0.0145 -0.35 -0.5987 -0.986 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C17 compound treatment -0.0138 -0.0138 -0.63 -0.0144 -0.0144 -0.35 -0.6942 -0.9608 3052884 PK04_100057 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C18 compound treatment 0.0012 0.00121 0.06 0.0065 0.00654 0.16 0.1515 0.9003 3176562 PK04_100058 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C19 compound treatment -0.0188 -0.0188 -0.86 -0.0225 -0.0225 -0.55 -0.9956 -0.9758 3176124 PK04_100059 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C20 compound treatment -0.0038 -0.00379 -0.17 -0.0135 -0.0135 -0.33 -0.3545 -0.9562 3052784 PK04_100060 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C21 compound treatment -0.0118 -0.0118 -0.54 -0.0095 -0.00942 -0.23 -0.5444 -0.927 3052792 PK04_100061 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C22 compound treatment -0.0068 -0.00677 -0.31 -0.0085 -0.00847 -0.21 -0.3652 -0.98 3052749 PK04_100062 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C23 compound treatment -0.0118 -0.0118 -0.54 -0.0175 -0.0175 -0.42 -0.6827 -0.9928 3176204 PK04_100063 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 C24 compound treatment 0.0182 0.0182 0.83 0.0156 0.0156 0.38 0.8592 0.9366 3176041 PK04_100064 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D01 compound treatment -0.0818 -0.0818 -3.75 -0.0775 -0.0775 -1.88 -3.984 -0.9492 3052926 PK04_100065 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D02 compound treatment 0.0647 0.0647 2.97 0.0628 0.0628 1.53 3.1785 0.9524 3176201 PK04_100066 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D03 compound treatment -0.0378 -0.0378 -1.73 -0.0365 -0.0365 -0.89 -1.8524 -0.9516 3052885 PK04_100067 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D04 compound treatment -0.0568 -0.0568 -2.6 -0.0545 -0.0545 -1.32 -2.778 -0.9508 3176377 PK04_100068 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D05 compound treatment 0.0747 0.0747 3.43 0.0658 0.0658 1.6 3.5543 0.94 3052790 PK04_100069 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D06 compound treatment 0.0062 0.00623 0.29 0.0066 0.0066 0.16 0.3155 0.963 3052881 PK04_100070 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D07 compound treatment 0.085 0.085 3.9 0.041 0.041 1.0 3.4619 0.8604 3052536 PK04_100071 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D08 compound treatment 0.0122 0.0122 0.56 0.0135 0.0135 0.33 0.6285 0.9679 3052923 PK04_100072 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D09 compound treatment -0.0048 -0.00479 -0.22 -0.0095 -0.00946 -0.23 -0.3182 -0.9997 3052690 PK04_100073 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D10 compound treatment 0.0032 0.00323 0.15 0.0075 0.00758 0.18 0.2349 0.9941 3052841 PK04_100074 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D11 mock treatment 0.0122 0.0122 0.56 0.0105 0.0105 0.26 0.5769 0.9372 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D12 mock treatment 0.0032 0.00323 0.15 0.0065 0.00658 0.16 0.2177 0.9993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D13 compound treatment -0.0018 -0.00179 -0.08 -5.0E-4 -4.65E-4 -0.01 -0.0661 -0.7968 3176624 PK04_100075 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D14 compound treatment -0.0508 -0.0508 -2.33 -0.0395 -0.0395 -0.96 -2.3255 -0.9231 3176375 PK04_100076 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D15 mock treatment 0.0012 0.00123 0.06 0.0026 0.00261 0.06 0.0846 0.9983 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D16 mock treatment 0.0032 0.00321 0.15 0.0065 0.00654 0.16 0.2163 0.9993 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D17 compound treatment 0.0042 0.00421 0.19 5.0E-4 5.35E-4 0.01 0.1456 0.7531 3176503 PK04_100077 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D18 compound treatment 0.0052 0.00521 0.24 0.0055 0.00554 0.13 0.264 0.9632 3052543 PK04_100078 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D19 compound treatment -0.0018 -0.00177 -0.08 0.0046 0.0046 0.11 0.0217 0.1567 3052538 PK04_100079 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D20 compound treatment 0.0042 0.00421 0.19 -0.0034 -0.0034 -0.08 0.078 0.3719 3052705 PK04_100080 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D21 compound treatment -0.0178 -0.0178 -0.82 -0.0115 -0.0115 -0.28 -0.7741 -0.8977 3052691 PK04_100081 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D22 compound treatment -0.0018 -0.00177 -0.08 -0.0074 -0.00739 -0.18 -0.1846 -0.9356 3052534 PK04_100082 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D23 compound treatment 0.056 0.056 2.57 0.0778 0.0778 1.89 3.1543 0.9887 3176202 PK04_100083 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 D24 compound treatment 0.0102 0.0102 0.47 6.0E-4 6.05E-4 0.01 0.3414 0.729 3176197 PK04_100084 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E01 mock treatment 0.0092 0.00923 0.42 0.0325 0.0325 0.79 0.8586 0.957 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E02 mock treatment 0.0012 0.00121 0.06 0.0075 0.00754 0.18 0.1687 0.8814 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E03 compound treatment 0.0072 0.00723 0.33 0.0086 0.0086 0.21 0.3823 0.9754 3176672 PK04_100085 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E04 compound treatment -8.0E-4 -7.93E-4 -0.04 6.0E-4 6.05E-4 0.01 -0.0153 -0.3904 3052883 PK04_100086 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E05 compound treatment 0.0052 0.00523 0.24 0.0055 0.00558 0.14 0.2653 0.9636 3176126 PK04_100087 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E06 compound treatment -8.0E-4 -7.93E-4 -0.04 0.0025 0.00253 0.06 0.0179 0.2497 3052533 PK04_100088 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E07 compound treatment 0.0082 0.00821 0.38 0.0026 0.00261 0.06 0.3109 0.8147 3175839 PK04_100089 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E08 compound treatment 0.0152 0.0152 0.7 0.0035 0.00353 0.09 0.5539 0.7883 3052695 PK04_100090 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E09 mock treatment 0.0072 0.00723 0.33 -0.0024 -0.0024 -0.06 0.1932 0.5741 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E10 mock treatment 0.0052 0.00521 0.24 -5.0E-4 -4.35E-4 -0.01 0.1614 0.6751 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E11 compound treatment -0.0708 -0.0708 -3.25 -0.0675 -0.0675 -1.64 -3.4554 -0.95 3176568 PK04_100091 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E12 compound treatment 0.0072 0.00723 0.33 0.0056 0.0056 0.14 0.3307 0.9229 3176044 PK04_100092 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E13 compound treatment 0.062 0.062 2.84 0.0728 0.0728 1.77 3.2629 0.974 3052753 PK04_100093 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E14 compound treatment 2.0E-4 2.26E-4 0.01 0.0115 0.0115 0.28 0.2056 0.7327 3175962 PK04_100094 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E15 compound treatment -0.0278 -0.0278 -1.27 -0.0295 -0.0295 -0.72 -1.4078 -0.9629 3176325 PK04_100095 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E16 compound treatment 0.0122 0.0122 0.56 0.0085 0.00853 0.21 0.5426 0.9088 3052542 PK04_100096 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E17 mock treatment -8.0E-4 -7.93E-4 -0.04 -0.0035 -0.00347 -0.08 -0.0853 -0.9294 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E18 mock treatment 0.0122 0.0122 0.56 -0.0035 -0.00344 -0.08 0.3368 0.595 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E19 compound treatment -0.0848 -0.0848 -3.89 -0.0745 -0.0745 -1.81 -4.0297 -0.9395 3052746 PK04_100097 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E20 compound treatment 0.0082 0.00823 0.38 0.0255 0.0255 0.62 0.7058 0.9715 3176676 PK04_100098 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E21 compound treatment 0.0062 0.00623 0.29 -0.0044 -0.00439 -0.11 0.1263 0.4144 3052756 PK04_100099 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E22 compound treatment -8.0E-4 -7.73E-4 -0.04 0.0105 0.0105 0.26 0.1561 0.6035 3176560 PK04_100100 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E23 compound treatment 0.0052 0.00523 0.24 0.0086 0.0086 0.21 0.3174 0.9977 3052487 PK04_100101 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 E24 compound treatment 0.0112 0.0112 0.51 0.0095 0.00954 0.23 0.5273 0.9353 3176563 PK04_100102 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F01 mock treatment -0.0048 -0.00479 -0.22 -0.0045 -0.00447 -0.11 -0.2322 -0.9471 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F02 mock treatment -0.0038 -0.00377 -0.17 -0.0015 -0.00143 -0.03 -0.1468 -0.8322 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F03 compound treatment 0.0527 0.0527 2.42 0.0288 0.0288 0.7 2.2048 0.8761 3176684 PK04_100103 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F04 compound treatment 0.0687 0.0687 3.15 0.0618 0.0618 1.5 3.291 0.9427 3176121 PK04_100104 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F05 compound treatment 2.0E-4 2.27E-4 0.01 -0.0055 -0.00543 -0.13 -0.0859 -0.6493 3176435 PK04_100105 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F06 compound treatment -0.0108 -0.0108 -0.49 -0.0055 -0.00543 -0.13 -0.4434 -0.8656 3176627 PK04_100106 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F07 compound treatment -0.0158 -0.0158 -0.72 -0.0074 -0.00739 -0.18 -0.6392 -0.8567 3176774 PK04_100107 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F08 compound treatment -0.0128 -0.0128 -0.59 -0.0094 -0.0094 -0.23 -0.5764 -0.9155 3174822 PK04_100108 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F09 mock treatment -0.0108 -0.0108 -0.49 -0.0055 -0.00543 -0.13 -0.4432 -0.8654 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F10 mock treatment -0.0058 -0.00577 -0.26 -0.0095 -0.00942 -0.23 -0.3492 -0.9974 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F11 compound treatment -0.0238 -0.0238 -1.09 -0.0145 -0.0145 -0.35 -1.0202 -0.89 3176192 PK04_100109 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F12 compound treatment -0.0108 -0.0108 -0.49 -0.0075 -0.00743 -0.18 -0.4776 -0.9066 3052594 PK04_100110 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F13 compound treatment -0.0148 -0.0148 -0.68 -0.0054 -0.00539 -0.13 -0.5724 -0.8285 3052748 PK04_100111 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F14 compound treatment 0.0567 0.0567 2.6 0.0328 0.0328 0.8 2.4033 0.8835 3176567 PK04_100112 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F15 compound treatment -0.0178 -0.0178 -0.82 0.0066 0.0066 0.16 -0.4634 -0.5572 3052759 PK04_100113 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F16 compound treatment -0.0898 -0.0898 -4.12 -0.0815 -0.0815 -1.98 -4.3122 -0.9437 3176780 PK04_100114 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F17 mock treatment -0.0088 -0.00877 -0.4 -0.0024 -0.0024 -0.06 -0.3256 -0.8011 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F18 mock treatment -0.0098 -0.00977 -0.45 -0.0034 -0.0034 -0.08 -0.3753 -0.8235 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F19 compound treatment -0.0178 -0.0178 -0.82 -0.0064 -0.00639 -0.16 -0.6869 -0.827 3176625 PK04_100115 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F20 compound treatment -0.0198 -0.0198 -0.91 -0.0185 -0.0185 -0.45 -0.9593 -0.9473 3052750 PK04_100116 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F21 compound treatment -0.0298 -0.0298 -1.37 -0.0115 -0.0115 -0.28 -1.1632 -0.8342 3052889 PK04_100117 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F22 compound treatment -0.0228 -0.0228 -1.05 -0.0095 -0.00942 -0.23 -0.9011 -0.8421 3052696 PK04_100118 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F23 compound treatment -0.0058 -0.00577 -0.26 -0.0015 -0.00146 -0.04 -0.2124 -0.7951 3176674 PK04_100119 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 F24 compound treatment -0.0018 -0.00179 -0.08 -0.0055 -0.00547 -0.13 -0.1521 -0.9734 3176436 PK04_100120 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G01 compound treatment 0.0212 0.0212 0.97 0.0105 0.0105 0.26 0.8688 0.8639 3052845 PK04_100121 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G02 compound treatment 0.0042 0.00423 0.19 0.0076 0.0076 0.18 0.2678 0.9997 3052835 PK04_100122 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G03 mock treatment 0.0012 0.00123 0.06 0.0026 0.00261 0.06 0.0846 0.9983 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G04 mock treatment 0.0012 0.00121 0.06 -0.0024 -0.0024 -0.06 -0.002 -0.0254 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G05 compound treatment 0.0082 0.00823 0.38 6.0E-4 6.05E-4 0.01 0.2772 0.7341 3176502 PK04_100123 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G06 compound treatment 2.0E-4 2.07E-4 0.01 -5.0E-4 -4.65E-4 -0.01 -0.0013 -0.0872 3176265 PK04_100124 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G07 compound treatment -0.0408 -0.0408 -1.87 -0.0395 -0.0395 -0.96 -2.0013 -0.9519 3052742 PK04_100125 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G08 compound treatment 0.0012 0.00121 0.06 0.0016 0.00161 0.04 0.0667 0.9854 3052639 PK04_100126 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G09 compound treatment 0.1287 0.129 5.9 0.1008 0.101 2.45 5.907 0.9243 3176200 PK04_100127 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G10 compound treatment 0.0022 0.00223 0.1 0.0026 0.00261 0.06 0.117 0.9736 3052650 PK04_100128 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G11 compound treatment 0.1267 0.127 5.81 0.1008 0.101 2.45 5.8422 0.9264 3176683 PK04_100129 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G12 compound treatment -8.0E-4 -7.73E-4 -0.04 0.0035 0.00358 0.09 0.0364 0.3877 3176631 PK04_100130 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G13 compound treatment 0.0867 0.0867 3.98 0.0368 0.0368 0.9 3.4448 0.8452 3176045 PK04_100131 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G14 compound treatment 0.0032 0.00321 0.15 5.0E-4 5.35E-4 0.01 0.1132 0.7667 3176196 PK04_100132 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G15 compound treatment -0.0868 -0.0868 -3.98 -0.0855 -0.0855 -2.08 -4.2837 -0.9541 3176446 PK04_100133 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G16 compound treatment 2.0E-4 2.07E-4 0.01 0.0035 0.00353 0.09 0.0675 0.7804 3052834 PK04_100134 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G17 compound treatment -0.0078 -0.00779 -0.36 -0.0075 -0.00747 -0.18 -0.381 -0.9507 3052640 PK04_100135 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G18 compound treatment 0.0062 0.00621 0.28 0.0065 0.00658 0.16 0.3143 0.9628 3176727 PK04_100136 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G19 mock treatment -0.0048 -0.00479 -0.22 0.0066 0.0066 0.16 -0.0419 -0.1538 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G20 mock treatment -0.0038 -0.00377 -0.17 -0.0024 -0.0024 -0.06 -0.1635 -0.8957 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G21 compound treatment -0.0058 -0.00577 -0.26 -0.0054 -0.00539 -0.13 -0.28 -0.9475 3176272 PK04_100137 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G22 compound treatment 0.0072 0.00723 0.33 0.0096 0.00961 0.23 0.3995 0.9853 3176261 PK04_100138 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G23 compound treatment 0.0032 0.00323 0.15 -0.0024 -0.0024 -0.06 0.0635 0.399 3176513 PK04_100139 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 G24 compound treatment 0.0072 0.00721 0.33 0.0036 0.00361 0.09 0.2957 0.8648 3052924 PK04_100140 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H01 compound treatment 0.0022 0.00223 0.1 0.0105 0.0105 0.26 0.2533 0.9187 3176557 PK04_100141 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H02 compound treatment 0.0487 0.0487 2.23 0.0428 0.0428 1.04 2.3158 0.9397 3052875 PK04_100142 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H03 mock treatment 0.0012 0.00123 0.06 0.0036 0.00361 0.09 0.1018 0.977 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H04 mock treatment 0.0052 0.00523 0.24 5.0E-4 5.35E-4 0.01 0.1787 0.7444 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H05 compound treatment 0.0787 0.0787 3.61 0.0618 0.0618 1.5 3.6152 0.9246 3052652 PK04_100143 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H06 compound treatment 0.0102 0.0102 0.47 0.0125 0.0125 0.3 0.5465 0.9784 3052786 PK04_100144 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H07 compound treatment -0.0808 -0.0808 -3.7 -0.0835 -0.0835 -2.03 -4.0548 -0.9599 3176328 PK04_100145 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H08 compound treatment 0.0072 0.00723 0.33 0.0055 0.00554 0.13 0.3295 0.9212 3176321 PK04_100146 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H09 compound treatment -0.0588 -0.0588 -2.7 -0.0585 -0.0585 -1.42 -2.9116 -0.9553 3176735 PK04_100147 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H10 compound treatment 0.0042 0.00421 0.19 0.0065 0.00654 0.16 0.2488 0.9954 3175969 PK04_100148 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H11 compound treatment 2.0E-4 2.07E-4 0.01 -0.0015 -0.00146 -0.04 -0.0185 -0.5013 3176193 PK04_100149 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H12 compound treatment 0.0112 0.0112 0.51 0.0105 0.0105 0.26 0.5445 0.9483 3176050 PK04_100150 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H13 compound treatment 0.0887 0.0887 4.07 0.0838 0.0838 2.04 4.3177 0.949 3176569 PK04_100151 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H14 compound treatment 0.0437 0.0437 2.0 0.0488 0.0488 1.19 2.2568 0.9688 3052874 PK04_100152 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H15 compound treatment 0.0012 0.00121 0.06 -5.0E-4 -4.65E-4 -0.01 0.0311 0.5513 3052832 PK04_100153 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H16 compound treatment 0.0427 0.0427 1.96 0.0638 0.0638 1.55 2.4823 0.9934 3176267 PK04_100154 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H17 compound treatment -0.0478 -0.0478 -2.19 -0.0525 -0.0525 -1.28 -2.4518 -0.9668 3176378 PK04_100155 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H18 compound treatment 0.0012 0.00121 0.06 0.0025 0.00253 0.06 0.0827 0.9986 3176322 PK04_100156 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H19 mock treatment 0.0112 0.0112 0.51 0.0035 0.00358 0.09 0.4249 0.8151 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H20 mock treatment 2.0E-4 2.27E-4 0.01 -0.0014 -0.0014 -0.03 -0.0166 -0.4687 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H21 compound treatment 0.109 0.109 5.0 0.088 0.088 2.14 5.0482 0.9284 3052801 PK04_100157 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H22 compound treatment 0.0032 0.00323 0.15 0.0036 0.00361 0.09 0.1666 0.9688 3176726 PK04_100158 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H23 compound treatment -0.0038 -0.00379 -0.17 -0.0015 -0.00146 -0.04 -0.1482 -0.8346 3176558 PK04_100159 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 H24 compound treatment 0.0162 0.0162 0.74 0.0046 0.0046 0.11 0.6047 0.8046 3052704 PK04_100160 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I01 compound treatment -0.0058 -0.00579 -0.27 -0.0075 -0.00747 -0.18 -0.3162 -0.9828 3052648 PK04_100161 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I02 compound treatment -0.0188 -0.0188 -0.86 -0.0165 -0.0165 -0.4 -0.8925 -0.9392 3176506 PK04_100162 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I03 compound treatment -0.0148 -0.0148 -0.68 -0.0195 -0.0195 -0.47 -0.8143 -0.9845 3176274 PK04_100163 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I04 compound treatment -0.0168 -0.0168 -0.77 -0.0265 -0.0265 -0.64 -0.9995 -0.996 3176679 PK04_100164 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I05 mock treatment -0.0168 -0.0168 -0.77 -0.0145 -0.0145 -0.35 -0.7932 -0.937 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I06 mock treatment -0.0218 -0.0218 -1.0 -0.0265 -0.0265 -0.64 -1.1617 -0.9773 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I07 compound treatment 0.0767 0.0767 3.52 0.0268 0.0268 0.65 2.9486 0.8242 3052930 PK04_100165 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I08 compound treatment -0.0168 -0.0168 -0.77 -0.0185 -0.0185 -0.45 -0.862 -0.967 3176444 PK04_100166 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I09 compound treatment 0.0567 0.0567 2.6 0.0165 0.0165 0.4 2.123 0.8068 3052697 PK04_100167 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I10 compound treatment -0.0188 -0.0188 -0.86 -0.0145 -0.0145 -0.35 -0.8581 -0.9219 3176731 PK04_100168 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I11 compound treatment 0.0967 0.0967 4.43 0.0528 0.0528 1.28 4.0442 0.8759 3052535 PK04_100169 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I12 compound treatment -0.0148 -0.0148 -0.68 -0.0155 -0.0155 -0.38 -0.7456 -0.9613 3176198 PK04_100170 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I13 compound treatment 0.0437 0.0437 2.0 0.0205 0.0205 0.5 1.7703 0.8571 3176119 PK04_100171 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I14 compound treatment -0.0158 -0.0158 -0.72 -0.0195 -0.0195 -0.47 -0.8468 -0.9787 3176442 PK04_100172 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I15 compound treatment 0.0437 0.0437 2.0 0.0498 0.0498 1.21 2.274 0.971 3176566 PK04_100173 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I16 compound treatment -0.0218 -0.0218 -1.0 -0.0235 -0.0235 -0.57 -1.1101 -0.9647 3052844 PK04_100174 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I17 compound treatment -0.0168 -0.0168 -0.77 -0.0185 -0.0185 -0.45 -0.862 -0.967 3176781 PK04_100175 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I18 compound treatment -0.0078 -0.00779 -0.36 -0.0155 -0.0155 -0.38 -0.5186 -0.9997 3052891 PK04_100176 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I19 compound treatment -0.0148 -0.0148 -0.68 -0.0135 -0.0135 -0.33 -0.7112 -0.9442 3052840 PK04_100177 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I20 compound treatment -0.0188 -0.0188 -0.86 -0.0185 -0.0185 -0.45 -0.9268 -0.9538 3174821 PK04_100178 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I21 mock treatment -0.0218 -0.0218 -1.0 5.0E-4 5.35E-4 0.01 -0.6975 -0.6978 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I22 mock treatment -0.0188 -0.0188 -0.86 -0.0265 -0.0265 -0.64 -1.0644 -0.9896 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I23 compound treatment -0.0158 -0.0158 -0.72 -0.0215 -0.0215 -0.52 -0.8812 -0.9871 3176670 PK04_100179 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 I24 compound treatment -0.0128 -0.0128 -0.59 -0.0125 -0.0125 -0.3 -0.6291 -0.9528 3176728 PK04_100180 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J01 compound treatment -0.0468 -0.0468 -2.15 -0.0435 -0.0435 -1.06 -2.2646 -0.9468 3176783 PK04_100181 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J02 compound treatment 0.0337 0.0337 1.55 0.0295 0.0295 0.72 1.6008 0.9392 3176448 PK04_100182 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J03 compound treatment 0.0547 0.0547 2.51 0.0588 0.0588 1.43 2.7855 0.9645 3176047 PK04_100183 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J04 compound treatment 0.0377 0.0377 1.73 0.0378 0.0378 0.92 1.8732 0.9564 3176269 PK04_100184 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J05 mock treatment 0.0012 0.00123 0.06 0.0066 0.0066 0.16 0.1533 0.9011 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J06 mock treatment 0.0052 0.00523 0.24 0.0015 0.00158 0.04 0.1966 0.8098 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J07 compound treatment 0.086 0.086 3.94 0.0908 0.0908 2.21 4.3505 0.9625 3176635 PK04_100185 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J08 compound treatment 0.0072 0.00721 0.33 0.0105 0.0105 0.26 0.4148 0.9921 3176114 PK04_100186 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J09 compound treatment 0.025 0.025 1.15 0.043 0.043 1.05 1.5508 0.999 3175966 PK04_100187 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J10 compound treatment -0.0068 -0.00677 -0.31 -0.0014 -0.0014 -0.03 -0.2436 -0.7797 3052757 PK04_100188 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J11 compound treatment -0.0068 -0.00679 -0.31 0.0025 0.00253 0.06 -0.1767 -0.5564 3174819 PK04_100189 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J12 compound treatment -0.0088 -0.00877 -0.4 -0.0015 -0.00146 -0.04 -0.3097 -0.7667 3176738 PK04_100190 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J13 compound treatment -0.0208 -0.0208 -0.95 -0.0195 -0.0195 -0.47 -1.0089 -0.9478 3176380 PK04_100191 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J14 compound treatment 0.0577 0.0577 2.65 0.0578 0.0578 1.41 2.8655 0.9562 3176199 PK04_100192 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J15 compound treatment -0.0088 -0.00879 -0.4 -0.0084 -0.00839 -0.2 -0.4295 -0.9502 3176623 PK04_100193 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J16 compound treatment 0.0747 0.0747 3.43 0.0448 0.0448 1.09 3.1933 0.8882 3176632 PK04_100194 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J17 compound treatment -0.0098 -0.00979 -0.45 -0.0045 -0.00443 -0.11 -0.3938 -0.8527 3052795 PK04_100195 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J18 compound treatment 0.0062 0.00623 0.29 -0.0024 -0.0024 -0.06 0.1607 0.5515 3052636 PK04_100196 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J19 compound treatment 0.0687 0.0687 3.15 0.0768 0.0768 1.87 3.5489 0.9689 3052591 PK04_100197 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J20 compound treatment -0.0048 -0.00479 -0.22 -0.0025 -0.00247 -0.06 -0.1978 -0.8682 3176629 PK04_100198 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J21 mock treatment -0.0028 -0.00277 -0.13 -0.0014 -0.0014 -0.03 -0.1139 -0.8655 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J22 mock treatment -0.0038 -0.00377 -0.17 -0.0024 -0.0024 -0.06 -0.1635 -0.8957 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J23 compound treatment -0.0038 -0.00377 -0.17 -0.0064 -0.00639 -0.16 -0.2323 -0.9986 3176776 PK04_100199 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 J24 compound treatment 0.0022 0.00221 0.1 -0.0115 -0.0115 -0.28 -0.1256 -0.4234 3052544 PK04_100200 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K01 compound treatment 0.0032 0.00321 0.15 0.0845 0.0845 2.06 1.5574 0.7558 3176739 PK04_100201 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K02 compound treatment -0.0088 -0.00877 -0.4 -4.0E-4 -3.95E-4 -0.01 -0.2913 -0.7238 3176042 PK04_100202 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K03 compound treatment -0.0078 -0.00779 -0.36 -0.0065 -0.00647 -0.16 -0.3638 -0.932 3052528 PK04_100203 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K04 compound treatment -0.0108 -0.0108 -0.49 -0.0105 -0.0105 -0.25 -0.5299 -0.9522 3176564 PK04_100204 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K05 compound treatment 0.0032 0.00323 0.15 -0.0054 -0.00539 -0.13 0.0119 0.0601 3176329 PK04_100205 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K06 compound treatment -0.0098 -0.00977 -0.45 -0.0135 -0.0135 -0.33 -0.5484 -0.9881 3052588 PK04_100206 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K07 mock treatment -0.0118 -0.0118 -0.54 -4.0E-4 -3.95E-4 -0.01 -0.3892 -0.7196 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K08 mock treatment -0.0078 -0.00777 -0.36 -0.0064 -0.00639 -0.16 -0.362 -0.9309 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K09 compound treatment -0.0818 -0.0818 -3.75 -0.0845 -0.0845 -2.05 -4.1044 -0.9598 3176733 PK04_100207 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K10 compound treatment 0.0022 0.00221 0.1 -0.0035 -0.00347 -0.08 0.012 0.091 3052589 PK04_100208 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K11 compound treatment 0.0342 0.0342 1.57 0.0385 0.0385 0.94 1.7717 0.9697 3052651 PK04_100209 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K12 compound treatment -0.0098 -0.00977 -0.45 -0.0145 -0.0145 -0.35 -0.5656 -0.9928 3176507 PK04_100210 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K13 compound treatment 0.0587 0.0587 2.69 0.036 0.036 0.88 2.5231 0.8912 3052706 PK04_100211 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K14 compound treatment -0.0038 -0.00377 -0.17 -0.0104 -0.0104 -0.25 -0.3006 -0.9832 3175959 PK04_100212 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K15 mock treatment -0.0068 -0.00677 -0.31 -0.0054 -0.00539 -0.13 -0.3124 -0.9265 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K16 mock treatment -0.0028 -0.00277 -0.13 -0.0044 -0.00439 -0.11 -0.1655 -0.9963 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K17 compound treatment -0.0118 -0.0118 -0.54 -0.0105 -0.0105 -0.25 -0.5623 -0.9409 3174817 PK04_100213 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K18 compound treatment -0.0038 -0.00377 -0.17 -0.0065 -0.00643 -0.16 -0.2328 -0.9987 3176725 PK04_100214 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K19 compound treatment -0.0018 -0.00177 -0.08 -0.0085 -0.00843 -0.2 -0.2023 -0.9181 3052537 PK04_100215 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K20 compound treatment -0.0068 -0.00679 -0.31 -0.0055 -0.00543 -0.13 -0.3135 -0.9269 3052596 PK04_100216 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K21 compound treatment -0.0108 -0.0108 -0.49 -0.0165 -0.0165 -0.4 -0.6331 -0.9945 3176049 PK04_100217 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K22 compound treatment -0.0058 -0.00577 -0.26 -0.0084 -0.00839 -0.2 -0.3315 -0.9917 3052637 PK04_100218 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K23 mock treatment -0.0108 -0.0108 -0.49 -0.0135 -0.0135 -0.33 -0.5815 -0.9799 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 K24 mock treatment 0.0202 0.0202 0.93 0.0135 0.0135 0.33 0.8879 0.903 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L01 compound treatment -0.0078 -0.00779 -0.36 5.0E-4 5.35E-4 0.01 -0.2435 -0.6809 3052595 PK04_100219 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L02 compound treatment 0.0482 0.0482 2.21 0.0555 0.0555 1.35 2.518 0.972 3176046 PK04_100220 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L03 compound treatment -0.0088 -0.00879 -0.4 -0.0075 -0.00747 -0.18 -0.4135 -0.935 3052585 PK04_100221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L04 compound treatment -0.0388 -0.0388 -1.78 -0.0305 -0.0305 -0.74 -1.7817 -0.9246 3176734 PK04_100222 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L05 compound treatment -0.0058 -0.00579 -0.27 -0.0065 -0.00647 -0.16 -0.299 -0.9686 3176688 PK04_100223 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L06 compound treatment 0.0062 0.00623 0.29 0.0115 0.0115 0.28 0.4002 1.0 3176372 PK04_100224 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L07 mock treatment 0.0092 0.00923 0.42 0.0085 0.00857 0.21 0.4466 0.9468 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L08 mock treatment 0.0012 0.00123 0.06 0.0026 0.00261 0.06 0.0846 0.9983 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L09 compound treatment -0.0158 -0.0158 -0.72 -0.0095 -0.00946 -0.23 -0.6748 -0.8881 3176559 PK04_100225 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L10 compound treatment 0.0062 0.00623 0.29 0.0025 0.00258 0.06 0.2462 0.8421 3052527 PK04_100226 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L11 compound treatment -0.0118 -0.0118 -0.54 -0.0035 -0.00347 -0.08 -0.442 -0.8075 3176432 PK04_100227 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L12 compound treatment -0.0518 -0.0518 -2.38 -0.0475 -0.0475 -1.15 -2.4955 -0.945 3176326 PK04_100228 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L13 compound treatment 0.0122 0.0122 0.56 0.0115 0.0115 0.28 0.5941 0.949 3176737 PK04_100229 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L14 compound treatment 0.0517 0.0517 2.37 0.014 0.014 0.34 1.9179 0.8006 3175964 PK04_100230 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L15 mock treatment 0.0022 0.00221 0.1 -0.0144 -0.0144 -0.35 -0.1754 -0.4824 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L16 mock treatment 0.0082 0.00823 0.38 0.0075 0.00754 0.18 0.3963 0.945 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L17 compound treatment -0.0128 -0.0128 -0.59 -0.0145 -0.0145 -0.35 -0.6635 -0.9701 3176787 PK04_100231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L18 compound treatment 0.0052 0.00521 0.24 -0.0025 -0.00247 -0.06 0.1265 0.5137 3175960 PK04_100232 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L19 compound treatment 0.0102 0.0102 0.47 0.0036 0.00361 0.09 0.3929 0.8252 3176273 PK04_100233 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L20 compound treatment -0.0068 -0.00679 -0.31 -0.0125 -0.0125 -0.3 -0.4346 -0.9999 3052882 PK04_100234 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L21 compound treatment -0.0098 -0.00979 -0.45 -0.0055 -0.00543 -0.13 -0.411 -0.878 3176053 PK04_100235 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L22 compound treatment -0.0018 -0.00177 -0.08 -0.0034 -0.0034 -0.08 -0.1159 -1.0 3052696 PK04_100236 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L23 mock treatment 0.0052 0.00523 0.24 0.0095 0.00958 0.23 0.3341 0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 L24 mock treatment 0.0292 0.0292 1.34 0.0146 0.0146 0.36 1.1987 0.865 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M01 compound treatment 0.0082 0.00821 0.38 0.0145 0.0145 0.35 0.516 0.9995 3176052 PK04_100237 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M02 compound treatment -0.0068 -0.00677 -0.31 -0.0034 -0.0034 -0.08 -0.278 -0.865 3176323 PK04_100238 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M03 compound treatment 0.0012 0.00123 0.06 0.0026 0.00261 0.06 0.0846 0.9983 3176206 PK04_100239 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M04 compound treatment -0.0058 -0.00577 -0.26 -0.0044 -0.00439 -0.11 -0.2628 -0.9204 3052883 PK04_100240 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M05 compound treatment 0.0042 0.00423 0.19 -0.0044 -0.00439 -0.11 0.0615 0.2778 3052744 PK04_100241 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M06 compound treatment 0.0012 0.00123 0.06 -0.0044 -0.00439 -0.11 -0.0358 -0.2963 3176505 PK04_100242 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M07 compound treatment -0.0338 -0.0338 -1.55 -0.0365 -0.0365 -0.89 -1.7227 -0.9649 3176434 PK04_100243 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M08 compound treatment -0.0068 -0.00677 -0.31 -0.0044 -0.00439 -0.11 -0.2952 -0.8987 3176729 PK04_100244 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M09 mock treatment -8.0E-4 -7.73E-4 -0.04 -0.0014 -0.0014 -0.03 -0.0491 -0.9998 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M10 mock treatment -0.0048 -0.00477 -0.22 -4.0E-4 -3.95E-4 -0.01 -0.1616 -0.7374 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M11 compound treatment -0.0708 -0.0708 -3.25 -0.0705 -0.0705 -1.71 -3.507 -0.9554 3052590 PK04_100245 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M12 compound treatment -0.0078 -0.00777 -0.36 -0.0094 -0.0094 -0.23 -0.4136 -0.9769 3176565 PK04_100246 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M13 mock treatment -0.0058 -0.00577 -0.26 -4.0E-4 -3.95E-4 -0.01 -0.194 -0.7323 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M14 mock treatment -0.0078 -0.00777 -0.36 -4.0E-4 -3.95E-4 -0.01 -0.2588 -0.7259 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M15 compound treatment -0.0538 -0.0538 -2.47 -0.0505 -0.0505 -1.23 -2.6119 -0.948 3176508 PK04_100247 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M16 compound treatment 0.0272 0.0272 1.25 0.0255 0.0255 0.62 1.3212 0.9481 3052587 PK04_100248 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M17 compound treatment -0.0158 -0.0158 -0.72 -0.0195 -0.0195 -0.47 -0.8468 -0.9787 3052643 PK04_100249 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M18 compound treatment 0.0042 0.00423 0.19 0.0086 0.0086 0.21 0.285 0.9993 3176777 PK04_100250 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M19 compound treatment -8.0E-4 -7.73E-4 -0.04 -0.0044 -0.00439 -0.11 -0.1006 -0.8938 3052583 PK04_100251 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M20 compound treatment 0.0062 0.00623 0.29 0.0056 0.0056 0.14 0.2983 0.9427 3052586 PK04_100252 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M21 compound treatment -0.0038 -0.00377 -0.17 -0.0034 -0.0034 -0.08 -0.1807 -0.9427 3052593 PK04_100253 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M22 compound treatment -0.0098 -0.00977 -0.45 -0.0055 -0.00543 -0.13 -0.4103 -0.8782 3176374 PK04_100254 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M23 compound treatment -0.0058 -0.00577 -0.26 -0.0114 -0.0114 -0.28 -0.3826 -0.9998 3052699 PK04_100255 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 M24 compound treatment 0.0092 0.00923 0.42 0.0066 0.0066 0.16 0.4127 0.912 3176628 PK04_100256 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N01 compound treatment -0.0028 -0.00277 -0.13 -4.0E-4 -3.91E-4 -0.01 -0.0966 -0.7579 3052530 PK04_100257 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N02 compound treatment 0.0847 0.0847 3.88 0.0625 0.0625 1.52 3.8218 0.9162 3176510 PK04_100258 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N03 compound treatment 0.0042 0.00423 0.19 0.0026 0.00261 0.06 0.1818 0.8918 3052646 PK04_100259 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N04 compound treatment -0.0028 -0.00279 -0.13 0.0075 0.00758 0.18 0.0397 0.1768 3176040 PK04_100260 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N05 compound treatment 0.0657 0.0657 3.01 0.0798 0.0798 1.94 3.5032 0.9774 3052838 PK04_100261 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N06 compound treatment -0.0018 -0.00177 -0.08 0.0066 0.0066 0.16 0.0561 0.3115 3176263 PK04_100262 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N07 compound treatment 0.0497 0.0497 2.28 0.0888 0.0888 2.16 3.1391 0.9996 3176511 PK04_100263 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N08 compound treatment -0.0028 -0.00277 -0.13 0.0056 0.0056 0.14 0.0064 0.0346 3052644 PK04_100264 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N09 mock treatment -0.0068 -0.00677 -0.31 -0.0044 -0.00439 -0.11 -0.2952 -0.8987 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N10 mock treatment 2.0E-4 2.27E-4 0.01 0.0026 0.00261 0.06 0.0521 0.8124 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N11 compound treatment -0.0108 -0.0108 -0.49 -0.0134 -0.0134 -0.32 -0.5798 -0.9792 3052880 PK04_100265 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N12 compound treatment -0.0448 -0.0448 -2.05 -0.0475 -0.0475 -1.15 -2.2685 -0.9628 3176732 PK04_100266 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N13 mock treatment -0.0018 -0.00177 -0.08 -0.0014 -0.0014 -0.03 -0.0815 -0.9248 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N14 mock treatment 0.0072 0.00723 0.33 -0.0024 -0.0024 -0.06 0.1932 0.5741 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N15 compound treatment -0.0178 -0.0178 -0.82 -0.0165 -0.0165 -0.4 -0.86 -0.9463 3052703 PK04_100267 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N16 compound treatment 0.1027 0.103 4.71 0.0858 0.0858 2.09 4.8061 0.933 3176120 PK04_100268 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N17 compound treatment 2.0E-4 2.27E-4 0.01 -0.0074 -0.00739 -0.18 -0.1198 -0.6651 3052843 PK04_100269 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N18 compound treatment 0.0022 0.00221 0.1 0.0035 0.00353 0.09 0.1323 0.9967 3176116 PK04_100270 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N19 compound treatment 0.0052 0.00523 0.24 -0.0024 -0.0024 -0.06 0.1283 0.5202 3176319 PK04_100271 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N20 compound treatment 0.0022 0.00221 0.1 0.0055 0.00554 0.13 0.1667 0.9901 3052797 PK04_100272 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N21 compound treatment 0.0577 0.0577 2.65 0.0758 0.0758 1.84 3.175 0.9844 3052581 PK04_100273 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N22 compound treatment 0.0022 0.00223 0.1 -0.0034 -0.0034 -0.08 0.0138 0.1054 3176118 PK04_100274 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N23 compound treatment 0.0042 0.00423 0.19 0.0036 0.00361 0.09 0.199 0.9357 3176207 PK04_100275 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 N24 compound treatment 0.0052 0.00523 0.24 0.0015 0.00153 0.04 0.1959 0.8075 3176266 PK04_100276 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O01 compound treatment 0.0092 0.00921 0.42 0.0176 0.0176 0.43 0.6017 1.0 3176687 PK04_100277 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O02 compound treatment -0.0048 -0.00479 -0.22 -0.0044 -0.00439 -0.11 -0.231 -0.9451 3176323 PK04_100278 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O03 compound treatment 0.0082 0.00823 0.38 0.0096 0.00961 0.23 0.4319 0.9734 3176438 PK04_100279 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O04 compound treatment 0.0092 0.00923 0.42 0.0086 0.0086 0.21 0.4471 0.9473 3176117 PK04_100280 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O05 compound treatment 0.0112 0.0112 0.51 0.0016 0.00161 0.04 0.391 0.7586 3176384 PK04_100281 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O06 compound treatment 0.0092 0.00923 0.42 -0.0055 -0.00547 -0.13 0.2052 0.4627 3052695 PK04_100282 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O07 compound treatment 0.0607 0.0607 2.78 0.0738 0.0738 1.8 3.2379 0.9775 3052929 PK04_100283 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O08 compound treatment 2.0E-4 2.07E-4 0.01 -4.0E-4 -3.95E-4 -0.01 -1.0E-4 -0.0062 3052798 PK04_100284 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O09 compound treatment 0.0477 0.0477 2.19 0.0498 0.0498 1.21 2.4037 0.9612 3176509 PK04_100285 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O10 compound treatment 0.0122 0.0122 0.56 0.0106 0.0106 0.26 0.5787 0.9385 3176681 PK04_100286 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O11 mock treatment 0.0092 0.00923 0.42 0.0106 0.0106 0.26 0.482 0.9721 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O12 mock treatment 0.0032 0.00323 0.15 0.0036 0.00361 0.09 0.1666 0.9688 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O13 compound treatment 0.0687 0.0687 3.15 0.0808 0.0808 1.97 3.6177 0.9742 3176682 PK04_100287 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O14 compound treatment 0.0182 0.0182 0.83 0.0046 0.0046 0.11 0.6695 0.7948 3176320 PK04_100288 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O15 compound treatment 0.0517 0.0517 2.37 0.1108 0.111 2.69 3.5822 0.998 3176268 PK04_100289 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O16 compound treatment 0.0132 0.0132 0.61 0.0125 0.0125 0.3 0.6438 0.9495 3176373 PK04_100290 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O17 compound treatment -0.0028 -0.00279 -0.13 -0.0025 -0.00244 -0.06 -0.1324 -0.9385 3052700 PK04_100291 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O18 compound treatment 0.0062 0.00623 0.29 0.0026 0.00261 0.06 0.2467 0.8435 3176275 PK04_100292 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O19 compound treatment 0.0042 0.00423 0.19 6.0E-4 6.13E-4 0.01 0.1476 0.7592 3052887 PK04_100293 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O20 compound treatment 0.0162 0.0162 0.74 0.0156 0.0156 0.38 0.7943 0.9515 3176039 PK04_100294 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O21 compound treatment 0.0092 0.00923 0.42 0.0036 0.00361 0.09 0.3612 0.8358 3176637 PK04_100295 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O22 compound treatment 0.0172 0.0172 0.79 0.0175 0.0175 0.43 0.8594 0.9582 3176115 PK04_100296 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O23 compound treatment 0.0062 0.00621 0.28 5.0E-4 5.35E-4 0.01 0.2105 0.7387 3052755 PK04_100297 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 O24 compound treatment 0.0082 0.00823 0.38 6.0E-4 6.05E-4 0.01 0.2772 0.7341 3176443 PK04_100298 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P01 compound treatment -0.0628 -0.0628 -2.88 -0.0605 -0.0605 -1.47 -3.0757 -0.9513 3052698 PK04_100299 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P02 compound treatment 0.0857 0.0857 3.93 0.0788 0.0788 1.92 4.1345 0.9455 3176634 PK04_100300 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P03 compound treatment 0.0112 0.0112 0.51 0.0115 0.0115 0.28 0.5617 0.9594 3174820 PK04_100301 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P04 compound treatment 0.0092 0.00921 0.42 0.0075 0.00754 0.18 0.4281 0.9302 3052597 PK04_100302 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P05 compound treatment 0.0657 0.0657 3.01 0.0808 0.0808 1.97 3.5204 0.9786 3176270 PK04_100303 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P06 compound treatment 0.0152 0.0152 0.7 0.0135 0.0135 0.33 0.7258 0.9413 3176677 PK04_100304 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P07 compound treatment 0.0797 0.0797 3.66 0.0738 0.0738 1.8 3.854 0.9464 3176122 PK04_100305 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P08 compound treatment 0.0012 0.00121 0.06 0.0085 0.00853 0.21 0.1859 0.8654 3052701 PK04_100306 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P09 compound treatment 0.0132 0.0132 0.61 0.0195 0.0195 0.47 0.7641 0.9928 3175972 PK04_100307 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P10 compound treatment 0.0092 0.00923 0.42 0.0095 0.00958 0.23 0.4638 0.9604 3052830 PK04_100308 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P11 mock treatment 0.0152 0.0152 0.7 0.0066 0.0066 0.16 0.6066 0.8478 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P12 mock treatment 0.0082 0.00823 0.38 0.0145 0.0145 0.35 0.5167 0.9995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P13 compound treatment 0.0072 0.00723 0.33 0.0125 0.0125 0.3 0.4499 0.9991 3052541 PK04_100309 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P14 compound treatment 0.0587 0.0587 2.69 0.0888 0.0888 2.16 3.431 0.994 3052545 PK04_100310 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P15 compound treatment -0.0098 -0.00979 -0.45 -0.0065 -0.00647 -0.16 -0.4287 -0.901 3176381 PK04_100311 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P16 compound treatment 0.0647 0.0647 2.97 0.0868 0.0868 2.11 3.5911 0.9861 3052789 PK04_100312 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P17 compound treatment 0.0072 0.00723 0.33 0.0056 0.0056 0.14 0.3307 0.9229 3052890 PK04_100313 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P18 compound treatment 0.0052 0.00523 0.24 0.0075 0.00758 0.18 0.2997 0.9915 3176779 PK04_100314 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P19 compound treatment 0.0457 0.0457 2.1 0.0488 0.0488 1.19 2.3217 0.9638 3052876 PK04_100315 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P20 compound treatment 0.0152 0.0152 0.7 0.0135 0.0135 0.33 0.7258 0.9413 3176264 PK04_100316 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P21 compound treatment -0.0048 -0.00479 -0.22 -0.0125 -0.0125 -0.3 -0.3697 -0.9875 3052692 PK04_100317 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P22 compound treatment 0.0062 0.00623 0.29 -4.0E-4 -3.91E-4 -0.01 0.1952 0.6832 3176051 PK04_100318 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P23 compound treatment 0.0697 0.0697 3.2 0.0178 0.0178 0.43 2.5669 0.7957 3052754 PK04_100319 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2100 P24 compound treatment 0.0062 0.00623 0.29 -0.0065 -0.00643 -0.16 0.0914 0.2809 3176127 PK04_100320 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A01 compound treatment 0.0262 0.0268 1.23 0.0158 0.0153 0.37 1.131 0.8816 3189007 PK04_101001 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A02 compound treatment -0.0068 -0.00619 -0.28 0.0138 0.0133 0.32 0.0276 0.0642 3069619 PK04_101002 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A03 compound treatment 0.0112 0.0118 0.54 0.0318 0.0313 0.76 0.9198 0.9859 3189008 PK04_101003 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A04 compound treatment 0.0032 0.00374 0.17 0.0058 0.00529 0.13 0.2122 0.9901 3189009 PK04_101004 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A05 compound treatment 0.0052 0.00578 0.26 0.0088 0.00829 0.2 0.3299 0.9909 3069620 PK04_101005 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A06 compound treatment 0.0132 0.0138 0.63 0.0118 0.0113 0.27 0.6407 0.9303 3189010 PK04_101006 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A07 compound treatment 0.0142 0.0148 0.68 0.0238 0.0233 0.57 0.8795 0.996 3189011 PK04_101007 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A08 compound treatment 0.0052 0.00574 0.26 0.0068 0.00629 0.15 0.2942 0.9668 3069621 PK04_101008 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A09 compound treatment 0.0192 0.0198 0.91 -0.0062 -0.0067 -0.16 0.5262 0.571 3189120 PK04_101009 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A10 compound treatment 0.0032 0.00378 0.17 0.0078 0.00728 0.18 0.2477 0.9999 3069622 PK04_101010 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A11 compound treatment 0.0202 0.0208 0.95 0.0038 0.00328 0.08 0.7302 0.7637 3189121 PK04_101011 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A12 compound treatment 0.0132 0.0138 0.63 -0.0042 -0.00469 -0.11 0.3662 0.5704 3069678 PK04_101012 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A13 mock treatment 0.0042 0.00474 0.22 0.0208 0.0203 0.49 0.5024 0.9321 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A14 mock treatment 0.0062 0.00678 0.31 0.0018 0.00128 0.03 0.2418 0.7743 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A15 compound treatment 0.0072 0.00774 0.35 0.0108 0.0103 0.25 0.4277 0.9853 3189122 PK04_101013 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A16 compound treatment 0.0062 0.00677 0.31 0.0058 0.00529 0.13 0.3105 0.9241 3069679 PK04_101014 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A17 compound treatment -0.0158 -0.0152 -0.7 0.0168 0.0163 0.4 -0.2136 -0.2662 3189123 PK04_101015 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A18 compound treatment 0.0082 0.00874 0.4 0.0168 0.0163 0.4 0.5633 1.0 3189124 PK04_101016 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A19 compound treatment -0.0048 -0.00419 -0.19 0.0068 0.00628 0.15 -0.0279 -0.1136 3069680 PK04_101017 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A20 compound treatment 0.0092 0.00974 0.45 0.0058 0.00528 0.13 0.4066 0.8751 3189125 PK04_101018 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A21 compound treatment -0.0138 -0.0132 -0.61 -0.0072 -0.00772 -0.19 -0.5614 -0.8845 3069681 PK04_101019 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A22 compound treatment 0.0072 0.00778 0.36 -0.0012 -0.00172 -0.04 0.2227 0.6202 3189126 PK04_101020 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A23 compound treatment 0.0062 0.00678 0.31 0.0198 0.0193 0.47 0.5513 0.98 3189127 PK04_101021 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 A24 compound treatment 0.0052 0.00578 0.26 0.0098 0.00928 0.23 0.347 0.9968 3069682 PK04_101022 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B01 compound treatment 0.0162 0.0168 0.77 -2.0E-4 -7.15E-4 -0.02 0.5317 0.6909 3189128 PK04_101023 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B02 compound treatment 0.0112 0.0118 0.54 0.0108 0.0103 0.25 0.5587 0.9388 3189129 PK04_101024 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B03 compound treatment 0.0152 0.0158 0.72 0.0168 0.0163 0.4 0.7916 0.9598 3069683 PK04_101025 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B04 compound treatment 0.0032 0.00378 0.17 0.0098 0.0093 0.23 0.2824 0.9913 3189130 PK04_101026 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B05 compound treatment 0.0052 0.00578 0.26 0.0178 0.0173 0.42 0.4845 0.9752 3069684 PK04_101027 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B06 compound treatment -0.0028 -0.00223 -0.1 0.0028 0.00231 0.06 -0.0326 -0.2791 3189131 PK04_101028 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B07 compound treatment 0.0192 0.0198 0.91 0.0238 0.0233 0.57 1.0416 0.9743 3189132 PK04_101029 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B08 compound treatment -0.0038 -0.00322 -0.15 0.0068 0.00628 0.15 0.0035 0.0167 3069685 PK04_101030 OCc1cccc(Cl)c1N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B09 compound treatment 0.0112 0.0118 0.54 0.0088 0.00828 0.2 0.5243 0.9096 3189133 PK04_101031 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B10 compound treatment 0.0042 0.00478 0.22 0.0058 0.0053 0.13 0.2461 0.9681 3189129 PK04_101032 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B11 compound treatment 0.0112 0.0118 0.54 0.0058 0.0053 0.13 0.4731 0.852 3189134 PK04_101033 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B12 compound treatment 2.0E-4 7.77E-4 0.04 0.0078 0.0073 0.18 0.1508 0.8324 3069686 PK04_101034 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B13 mock treatment -8.0E-4 -2.23E-4 -0.01 0.0188 0.0183 0.44 0.3071 0.6907 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B14 mock treatment 0.0012 0.00178 0.08 0.0158 0.0153 0.37 0.3204 0.8421 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B15 compound treatment 0.0122 0.0128 0.59 0.0058 0.0053 0.13 0.5055 0.8426 3189135 PK04_101035 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B16 compound treatment 0.0032 0.00378 0.17 0.0138 0.0133 0.32 0.3509 0.9573 3069686 PK04_101036 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B17 compound treatment 0.0052 0.00578 0.26 0.0278 0.0273 0.66 0.6564 0.9189 3189136 PK04_101037 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B18 compound treatment 0.0082 0.00878 0.4 0.0078 0.0073 0.18 0.4102 0.9324 3069687 PK04_101038 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5ccc(CCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B19 compound treatment -0.0058 -0.00522 -0.24 -0.0042 -0.00472 -0.11 -0.2504 -0.9431 3189137 PK04_101039 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B20 compound treatment 0.0042 0.00481 0.22 0.0098 0.0093 0.23 0.3158 0.9999 3069688 PK04_101040 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B21 compound treatment 0.0032 0.00378 0.17 -0.0012 -0.00169 -0.04 0.0935 0.5253 3189138 PK04_101041 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B22 compound treatment 0.0152 0.0158 0.72 0.0078 0.0073 0.18 0.6372 0.8553 3189139 PK04_101042 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B23 compound treatment -0.0028 -0.00222 -0.1 0.0138 0.0133 0.32 0.1563 0.4615 3069689 PK04_101043 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 B24 compound treatment 0.0432 0.0438 2.01 0.0358 0.0353 0.86 2.0261 0.9281 3189140 PK04_101044 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C01 compound treatment -0.0048 -0.00422 -0.19 8.0E-4 2.85E-4 0.01 -0.132 -0.6814 3189247 PK04_101045 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C02 compound treatment -0.0088 -0.00819 -0.38 8.0E-4 3.15E-4 0.01 -0.2603 -0.6926 3069724 PK04_101046 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C03 compound treatment -0.0018 -0.00123 -0.06 -0.0092 -0.0097 -0.24 -0.2067 -0.8525 3189248 PK04_101047 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C04 compound treatment -0.0038 -0.00323 -0.15 -0.0042 -0.00469 -0.11 -0.1854 -0.9915 3189249 PK04_101048 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C05 compound treatment -0.0098 -0.0092 -0.42 -0.0032 -0.00369 -0.09 -0.3618 -0.8386 3069725 PK04_101049 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C06 compound treatment -0.0078 -0.00719 -0.33 -0.0112 -0.0117 -0.28 -0.4347 -0.9973 3189250 PK04_101050 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C07 compound treatment -0.0058 -0.00523 -0.24 -0.0052 -0.00569 -0.14 -0.2674 -0.9657 3069726 PK04_101051 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C08 compound treatment -0.0108 -0.0102 -0.47 -2.0E-4 -6.85E-4 -0.02 -0.3433 -0.7318 3189251 PK04_101052 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C09 compound treatment -0.0138 -0.0132 -0.61 -0.0052 -0.00569 -0.14 -0.5265 -0.8466 3189252 PK04_101053 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C10 compound treatment -0.0078 -0.00723 -0.33 -0.0082 -0.00869 -0.21 -0.3839 -0.9762 3069727 PK04_101054 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C11 mock treatment 2.0E-4 7.77E-4 0.04 -0.0032 -0.00372 -0.09 -0.0387 -0.3984 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C12 mock treatment -0.0028 -0.00223 -0.1 -2.0E-4 -6.85E-4 -0.02 -0.0842 -0.8115 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C13 compound treatment -0.0138 -0.0132 -0.61 0.0088 0.00831 0.2 -0.2858 -0.4471 3189253 PK04_101055 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C14 compound treatment -0.0078 -0.00723 -0.33 -0.0082 -0.0087 -0.21 -0.384 -0.9764 3069728 PK04_101056 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C15 mock treatment -0.0018 -0.00122 -0.06 8.0E-4 2.85E-4 0.01 -0.0348 -0.6152 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C16 mock treatment -0.0048 -0.00419 -0.19 -0.0072 -0.0077 -0.19 -0.2683 -0.9999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C17 compound treatment -0.0148 -0.0142 -0.65 -0.0112 -0.0117 -0.28 -0.6626 -0.931 3189254 PK04_101057 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C18 compound treatment -0.0118 -0.0112 -0.51 -0.0172 -0.0177 -0.43 -0.6685 -0.9961 3189255 PK04_101058 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C19 compound treatment -0.0098 -0.0092 -0.42 -0.0162 -0.0167 -0.41 -0.5858 -0.9998 3069729 PK04_101059 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C20 compound treatment -0.0168 -0.0162 -0.74 -0.0122 -0.0127 -0.31 -0.7447 -0.9243 3189256 PK04_101060 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C21 compound treatment -0.0148 -0.0142 -0.65 -0.0082 -0.00869 -0.21 -0.6105 -0.8905 3189257 PK04_101061 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C22 compound treatment -0.0098 -0.00919 -0.42 -0.0132 -0.0137 -0.33 -0.5339 -0.9933 3069730 PK04_101062 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C23 compound treatment -0.0068 -0.00619 -0.28 -0.0112 -0.0117 -0.28 -0.4022 -1.0 3189258 PK04_101063 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 C24 compound treatment 0.0092 0.00974 0.45 0.0208 0.0203 0.49 0.6645 0.9988 3069731 PK04_101064 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D01 compound treatment 2.0E-4 7.77E-4 0.04 0.0098 0.0093 0.23 0.1852 0.8085 3189259 PK04_101065 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D02 compound treatment 0.0052 0.00581 0.27 0.0068 0.0063 0.15 0.2967 0.9656 3069687 PK04_101066 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5ccc(CCO)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D03 compound treatment -0.0068 -0.00626 -0.29 0.0388 0.0383 0.93 0.4552 0.4672 3189260 PK04_101067 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D04 compound treatment 0.0022 0.00277 0.13 8.0E-4 2.85E-4 0.01 0.0946 0.7446 3069688 PK04_101068 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D05 compound treatment 0.0032 0.00378 0.17 -2.0E-4 -7.15E-4 -0.02 0.1102 0.6329 3069732 PK04_101069 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D06 compound treatment -0.0018 -0.00123 -0.06 0.0078 0.0073 0.18 0.0856 0.4593 3189139 PK04_101070 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D07 compound treatment 0.0042 0.00478 0.22 0.0018 0.00128 0.03 0.177 0.7998 3189261 PK04_101071 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D08 compound treatment -8.0E-4 -2.23E-4 -0.01 0.0048 0.0043 0.1 0.0668 0.635 3069733 PK04_101072 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D09 compound treatment 0.0012 0.00178 0.08 0.0018 0.00128 0.03 0.0797 0.9134 3189262 PK04_101073 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D10 compound treatment -8.0E-4 -2.33E-4 -0.01 0.0028 0.0023 0.06 0.0321 0.5621 3069733 PK04_101074 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D11 mock treatment -8.0E-4 -2.23E-4 -0.01 0.0088 0.00828 0.2 0.1352 0.6703 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D12 mock treatment 2.0E-4 7.77E-4 0.04 0.0058 0.0053 0.13 0.1164 0.8698 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D13 compound treatment 2.0E-4 7.77E-4 0.04 0.0108 0.0103 0.25 0.202 0.7998 3189263 PK04_101075 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D14 compound treatment 2.0E-4 7.67E-4 0.04 -2.0E-4 -7.15E-4 -0.02 0.0126 0.3204 3069734 PK04_101076 CC(C)(C)N(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D15 mock treatment -8.0E-4 -2.23E-4 -0.01 0.0018 0.00131 0.03 0.0154 0.4579 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D16 mock treatment -0.0038 -0.00322 -0.15 8.0E-4 2.85E-4 0.01 -0.0996 -0.6733 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D17 compound treatment -0.0068 -0.00622 -0.29 -0.0072 -0.00772 -0.19 -0.3344 -0.9793 3189264 PK04_101077 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D18 compound treatment 2.0E-4 7.77E-4 0.04 0.0058 0.00528 0.13 0.1161 0.8703 3069734 PK04_101078 CC(C)(C)N(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D19 compound treatment 0.0042 0.00481 0.22 8.0E-4 3.15E-4 0.01 0.1613 0.7312 3069735 PK04_101079 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D20 compound treatment -8.0E-4 -2.23E-4 -0.01 0.0058 0.0053 0.13 0.084 0.649 3189265 PK04_101080 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D21 compound treatment 0.0022 0.00277 0.13 -0.0012 -0.00169 -0.04 0.0607 0.4556 3189266 PK04_101081 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D22 compound treatment 0.0092 0.00981 0.45 0.0118 0.0113 0.27 0.512 0.9719 3189265 PK04_101082 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D23 compound treatment 0.0112 0.0118 0.54 0.0028 0.00231 0.06 0.4217 0.7766 3069736 PK04_101083 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 D24 compound treatment 0.0262 0.0268 1.23 0.0188 0.0183 0.44 1.1826 0.9056 3189267 PK04_101084 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E01 mock treatment 0.0082 0.00877 0.4 0.0248 0.0243 0.59 0.7018 0.9824 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E02 mock treatment 0.0092 0.00981 0.45 0.0038 0.00331 0.08 0.375 0.8208 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E03 compound treatment 0.0052 0.00581 0.27 0.0088 0.0083 0.2 0.3311 0.9907 3189373 PK04_101085 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E04 compound treatment 0.0042 0.00481 0.22 0.0068 0.0063 0.15 0.2643 0.9842 3189374 PK04_101086 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E05 compound treatment 0.0082 0.00881 0.4 -0.0052 -0.00572 -0.14 0.1873 0.4386 3069761 PK04_101087 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E06 compound treatment -0.0058 -0.00526 -0.24 -0.0082 -0.00871 -0.21 -0.3203 -0.9979 3189375 PK04_101088 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E07 compound treatment 0.0072 0.00778 0.36 0.0088 0.00828 0.2 0.3946 0.9634 3189376 PK04_101089 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E08 compound treatment 0.0272 0.0278 1.27 0.0208 0.0203 0.49 1.2494 0.9147 3069762 PK04_101090 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E09 mock treatment -0.0038 -0.00323 -0.15 0.0108 0.0103 0.25 0.072 0.2476 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E10 mock treatment 0.0102 0.0108 0.49 0.0188 0.0183 0.44 0.6638 0.9986 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E11 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0082 -0.00871 -0.21 -0.1572 -0.7419 3189377 PK04_101091 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E12 compound treatment 0.0152 0.0158 0.72 -0.0032 -0.00372 -0.09 0.4477 0.614 3069763 PK04_101092 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E13 compound treatment -0.0028 -0.00222 -0.1 0.0118 0.0113 0.27 0.1219 0.4166 3189378 PK04_101093 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E14 compound treatment 0.0142 0.0148 0.68 8.0E-4 2.85E-4 0.01 0.484 0.7143 3189379 PK04_101094 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E15 compound treatment 0.0062 0.00678 0.31 0.0178 0.0173 0.42 0.5169 0.989 3069764 PK04_101095 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E16 compound treatment -8.0E-4 -2.23E-4 -0.01 -0.0012 -0.00172 -0.04 -0.0367 -0.8552 3189380 PK04_101096 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E17 mock treatment 0.0082 0.00881 0.4 -0.0022 -0.00272 -0.07 0.2389 0.5838 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E18 mock treatment 0.0112 0.0118 0.54 0.0108 0.0103 0.25 0.5587 0.9388 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E19 compound treatment -0.0028 -0.00223 -0.1 -0.0102 -0.0107 -0.26 -0.2566 -0.9168 3069765 PK04_101097 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E20 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0062 -0.00669 -0.16 -0.1225 -0.752 3189381 PK04_101098 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E21 compound treatment 0.0012 0.00177 0.08 8.0E-4 3.15E-4 0.01 0.0627 0.7705 3189382 PK04_101099 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E22 compound treatment -0.0018 -0.00122 -0.06 0.0068 0.00628 0.15 0.0684 0.4202 3069730 PK04_101100 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E23 compound treatment 0.0112 0.0118 0.54 0.0288 0.0283 0.69 0.8682 0.9928 3069766 PK04_101101 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 E24 compound treatment 0.0062 0.00674 0.31 0.0148 0.0143 0.35 0.464 0.9983 3069731 PK04_101102 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F01 mock treatment -0.0078 -0.00722 -0.33 -0.0122 -0.0127 -0.31 -0.4528 -0.9994 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F02 mock treatment -0.0098 -0.0092 -0.42 -0.0102 -0.0107 -0.26 -0.4826 -0.9731 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F03 compound treatment -0.0128 -0.0122 -0.56 -0.0122 -0.0127 -0.31 -0.615 -0.9607 3189383 PK04_101103 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F04 compound treatment -0.0128 -0.0122 -0.56 -0.0092 -0.0097 -0.24 -0.563 -0.9259 3189267 PK04_101104 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F05 compound treatment -0.0098 -0.00923 -0.42 -0.0082 -0.00869 -0.21 -0.4487 -0.9484 3189384 PK04_101105 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F06 compound treatment -0.0118 -0.0112 -0.51 -0.0052 -0.00569 -0.14 -0.4617 -0.8663 3069767 PK04_101106 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F07 compound treatment 0.0042 0.00477 0.22 -0.0102 -0.0107 -0.26 -0.0297 -0.0872 3189385 PK04_101107 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F08 compound treatment -0.0068 -0.00623 -0.29 -2.0E-4 -6.84E-4 -0.02 -0.2139 -0.747 3069767 PK04_101108 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F09 mock treatment -0.0218 -0.0212 -0.97 -0.0232 -0.0237 -0.58 -1.0959 -0.9688 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F10 mock treatment 0.0412 0.0418 1.92 -0.0032 -0.00369 -0.09 1.2913 0.6733 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F11 compound treatment -0.0128 -0.0122 -0.56 -0.0082 -0.00869 -0.21 -0.5457 -0.911 3069768 PK04_101109 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F12 compound treatment -0.0118 -0.0112 -0.51 -0.0072 -0.0077 -0.19 -0.4962 -0.9062 3189386 PK04_101110 CCCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F13 compound treatment -0.0078 -0.00723 -0.33 -0.0042 -0.00469 -0.11 -0.3151 -0.8985 3189387 PK04_101111 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F14 compound treatment -0.0118 -0.0112 -0.51 -0.0112 -0.0117 -0.28 -0.5653 -0.9611 3189386 PK04_101112 CCCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F15 compound treatment -0.0138 -0.0132 -0.61 -0.0152 -0.0157 -0.38 -0.699 -0.9752 3069769 PK04_101113 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F16 compound treatment -0.0118 -0.0112 -0.51 -0.0142 -0.0147 -0.36 -0.6169 -0.9842 3189388 PK04_101114 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F17 mock treatment -0.0088 -0.00823 -0.38 -0.0082 -0.00869 -0.21 -0.4163 -0.9623 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F18 mock treatment 0.0102 0.0108 0.49 -0.0152 -0.0157 -0.38 0.0792 0.1269 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F19 compound treatment -0.0118 -0.0112 -0.51 -0.0112 -0.0117 -0.28 -0.5653 -0.9611 3189389 PK04_101115 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F20 compound treatment -0.0108 -0.0102 -0.47 -0.0102 -0.0107 -0.26 -0.5157 -0.9616 3189388 PK04_101116 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F21 compound treatment -0.0148 -0.0142 -0.65 -0.0202 -0.0207 -0.5 -0.8174 -0.9918 3069770 PK04_101117 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F22 compound treatment -0.0058 -0.00519 -0.24 -0.0082 -0.0087 -0.21 -0.3179 -0.9982 3189390 PK04_101118 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F23 compound treatment -0.0098 -0.00923 -0.42 -0.0082 -0.0087 -0.21 -0.4489 -0.9485 3189391 PK04_101119 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 F24 compound treatment -0.0048 -0.00422 -0.19 8.0E-4 2.85E-4 0.01 -0.132 -0.6814 3189390 PK04_101120 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G01 compound treatment 0.0102 0.0108 0.49 0.0128 0.0123 0.3 0.5607 0.9709 3189392 PK04_101121 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G02 compound treatment -0.0078 -0.00726 -0.33 -0.0052 -0.00569 -0.14 -0.3333 -0.9242 3189374 PK04_101122 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G03 mock treatment 2.0E-4 7.67E-4 0.04 -0.0032 -0.00369 -0.09 -0.0385 -0.3999 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G04 mock treatment 0.0042 0.00481 0.22 0.0038 0.0033 0.08 0.2127 0.9065 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G05 compound treatment -0.0028 -0.00223 -0.1 -2.0E-4 -7.15E-4 -0.02 -0.0847 -0.8155 3069794 PK04_101123 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G06 compound treatment -0.0068 -0.00626 -0.29 -0.0092 -0.00971 -0.24 -0.3699 -0.9952 3189375 PK04_101124 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G07 compound treatment 0.0012 0.00178 0.08 -0.0032 -0.00372 -0.09 -0.0063 -0.0515 3189393 PK04_101125 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G08 compound treatment -0.0018 -0.00122 -0.06 0.0078 0.00728 0.18 0.0856 0.4607 3069762 PK04_101126 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G09 compound treatment 2.0E-4 7.67E-4 0.04 0.0018 0.00131 0.03 0.0475 0.9989 3069795 PK04_101127 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G10 compound treatment -0.0088 -0.00822 -0.38 -0.0042 -0.00472 -0.11 -0.3477 -0.8822 3069763 PK04_101128 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G11 compound treatment 2.0E-4 7.67E-4 0.04 -0.0032 -0.00371 -0.09 -0.0388 -0.4016 3189504 PK04_101129 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G12 compound treatment -0.0028 -0.00222 -0.1 -0.0022 -0.00272 -0.07 -0.1188 -0.9779 3189379 PK04_101130 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G13 compound treatment 0.0022 0.00278 0.13 0.0078 0.0073 0.18 0.2156 0.9867 3069796 PK04_101131 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G14 compound treatment -0.0058 -0.00526 -0.24 -0.0032 -0.00372 -0.09 -0.2345 -0.9101 3189380 PK04_101132 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G15 compound treatment -0.0018 -0.00126 -0.06 0.0028 0.0023 0.06 -0.0013 -0.0165 3189505 PK04_101133 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G16 compound treatment -0.0108 -0.0102 -0.47 -0.0052 -0.00572 -0.14 -0.4298 -0.8789 3189381 PK04_101134 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G17 compound treatment 0.0012 0.00178 0.08 0.0018 0.00128 0.03 0.0797 0.9134 3189506 PK04_101135 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G18 compound treatment -0.0068 -0.00622 -0.29 -0.0092 -0.00972 -0.24 -0.3688 -0.9956 3069797 PK04_101136 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G19 mock treatment 0.0112 0.0118 0.54 0.0108 0.0103 0.25 0.5587 0.9388 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G20 mock treatment 0.0052 0.00577 0.26 8.0E-4 3.15E-4 0.01 0.1924 0.7273 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G21 compound treatment -0.0018 -0.00123 -0.06 0.0168 0.0163 0.4 0.24 0.6 3189507 PK04_101137 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G22 compound treatment -0.0018 -0.00123 -0.06 -0.0032 -0.00371 -0.09 -0.1037 -0.9748 3189508 PK04_101138 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G23 compound treatment -0.0038 -0.00323 -0.15 -0.0072 -0.00769 -0.19 -0.237 -0.9934 3069798 PK04_101139 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 G24 compound treatment -0.0018 -0.00122 -0.06 -0.0022 -0.00272 -0.07 -0.0863 -0.9967 3189509 PK04_101140 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H01 compound treatment 0.0042 0.00481 0.22 0.0028 0.00231 0.06 0.1957 0.8601 3069799 PK04_101141 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H02 compound treatment 0.0032 0.00381 0.17 -2.0E-4 -6.85E-4 -0.02 0.1117 0.6367 3189510 PK04_101142 CC(C)(CO)N1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H03 mock treatment 0.0012 0.00178 0.08 0.0018 0.00128 0.03 0.0797 0.9134 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H04 mock treatment 0.0042 0.00478 0.22 8.0E-4 2.85E-4 0.01 0.1598 0.7291 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H05 compound treatment 0.0072 0.00778 0.36 0.0018 0.00128 0.03 0.2743 0.7661 3189511 PK04_101143 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H06 compound treatment 0.0022 0.00278 0.13 -0.0042 -0.00472 -0.11 0.009 0.0524 3069800 PK04_101144 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H07 compound treatment 0.0042 0.00478 0.22 -0.0012 -0.00172 -0.04 0.1254 0.5624 3189512 PK04_101145 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H08 compound treatment 0.0012 0.00178 0.08 -2.0E-4 -7.15E-4 -0.02 0.0453 0.5439 3069800 PK04_101146 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H09 compound treatment 0.0062 0.00678 0.31 0.0108 0.0103 0.25 0.3966 0.9942 3189513 PK04_101147 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H10 compound treatment 0.0012 0.00178 0.08 -0.0012 -0.00172 -0.04 0.0281 0.3073 3189510 PK04_101148 CC(C)(CO)N1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H11 compound treatment 2.0E-4 7.77E-4 0.04 0.0068 0.00628 0.15 0.1332 0.8492 3069801 PK04_101149 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H12 compound treatment -8.0E-4 -2.63E-4 -0.01 0.0028 0.00228 0.06 0.0308 0.5409 3189514 PK04_101150 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H13 compound treatment 0.0082 0.00878 0.4 0.0098 0.00928 0.23 0.4442 0.9626 3189515 PK04_101151 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H14 compound treatment 0.0052 0.00581 0.27 0.0048 0.00428 0.1 0.262 0.9161 3189514 PK04_101152 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H15 compound treatment 0.0022 0.00278 0.13 0.0028 0.00228 0.06 0.1293 0.9309 3069802 PK04_101153 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H16 compound treatment -0.0038 -0.00326 -0.15 -2.0E-4 -7.15E-4 -0.02 -0.1181 -0.784 3189516 PK04_101154 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H17 compound treatment 0.0022 0.00278 0.13 0.0058 0.00528 0.13 0.1809 1.0 3189517 PK04_101155 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H18 compound treatment 0.0012 0.00178 0.08 0.0018 0.00128 0.03 0.0797 0.9134 3189516 PK04_101156 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H19 mock treatment -8.0E-4 -2.23E-4 -0.01 -0.0022 -0.00272 -0.07 -0.0539 -0.807 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H20 mock treatment -8.0E-4 -2.23E-4 -0.01 0.0028 0.00228 0.06 0.032 0.5674 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H21 compound treatment 0.0072 0.00781 0.36 0.0048 0.00428 0.1 0.3268 0.8765 3069803 PK04_101157 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H22 compound treatment 0.0102 0.0108 0.49 0.0098 0.0093 0.23 0.5094 0.9373 3189518 PK04_101158 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H23 compound treatment 0.0082 0.00881 0.4 0.0018 0.00128 0.03 0.3077 0.7595 3069804 PK04_101159 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 H24 compound treatment 0.0232 0.0238 1.09 0.0338 0.0333 0.81 1.3432 0.9892 3189518 PK04_101160 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I01 compound treatment -0.0168 -0.0162 -0.74 -0.0212 -0.0217 -0.53 -0.8994 -0.9859 3189519 PK04_101161 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I02 compound treatment -0.0268 -0.0262 -1.2 -0.0162 -0.0167 -0.41 -1.1377 -0.8963 3189520 PK04_101162 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I03 compound treatment -0.0198 -0.0192 -0.88 -0.0152 -0.0157 -0.38 -0.8935 -0.93 3069839 PK04_101163 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I04 compound treatment -0.0288 -0.0282 -1.29 -0.0422 -0.0427 -1.04 -1.6496 -0.9941 3189521 PK04_101164 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I05 mock treatment -0.0148 -0.0142 -0.65 -0.0322 -0.0327 -0.8 -1.0237 -0.9951 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I06 mock treatment -0.0218 -0.0212 -0.97 -0.0082 -0.00872 -0.21 -0.838 -0.8414 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I07 compound treatment -0.0188 -0.0182 -0.84 -0.0262 -0.0267 -0.65 -1.0502 -0.9922 3069840 PK04_101165 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I08 compound treatment -0.0218 -0.0212 -0.97 -0.0132 -0.0137 -0.33 -0.924 -0.8981 3189522 PK04_101166 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I09 compound treatment -0.0208 -0.0202 -0.93 -0.0172 -0.0177 -0.43 -0.9603 -0.9392 3189523 PK04_101167 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I10 compound treatment -0.0208 -0.0202 -0.93 -0.0242 -0.0247 -0.6 -1.0807 -0.9779 3069841 PK04_101168 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I11 compound treatment -0.0198 -0.0192 -0.88 -0.0192 -0.0197 -0.48 -0.9623 -0.959 3189524 PK04_101169 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I12 compound treatment -0.0188 -0.0182 -0.84 -0.0282 -0.0287 -0.7 -1.0846 -0.996 3189640 PK04_101170 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I13 compound treatment -0.0178 -0.0172 -0.79 -0.0152 -0.0157 -0.38 -0.8287 -0.9445 3069842 PK04_101171 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I14 compound treatment -0.0198 -0.0192 -0.88 -0.0192 -0.0197 -0.48 -0.9623 -0.959 3189641 PK04_101172 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I15 compound treatment -0.0248 -0.0242 -1.11 -0.0292 -0.0297 -0.72 -1.2963 -0.9783 3069843 PK04_101173 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I16 compound treatment -0.0318 -0.0312 -1.43 -0.0292 -0.0297 -0.72 -1.5233 -0.9498 3189642 PK04_101174 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I17 compound treatment -0.0258 -0.0252 -1.16 -0.0192 -0.0197 -0.48 -1.1568 -0.924 3069844 PK04_101175 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I18 compound treatment -0.0188 -0.0182 -0.84 -0.0182 -0.0187 -0.46 -0.9127 -0.9592 3189643 PK04_101176 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I19 compound treatment -0.0218 -0.0212 -0.97 -0.0202 -0.0207 -0.5 -1.0443 -0.953 3069845 PK04_101177 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I20 compound treatment -0.0258 -0.0252 -1.16 -0.0282 -0.0287 -0.7 -1.3116 -0.9708 3189644 PK04_101178 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I21 mock treatment -0.0118 -0.0112 -0.51 -0.0102 -0.0107 -0.26 -0.5481 -0.9502 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I22 mock treatment -0.0038 -0.00322 -0.15 -0.0082 -0.00872 -0.21 -0.2544 -0.9845 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I23 compound treatment -0.0198 -0.0192 -0.88 -0.0172 -0.0177 -0.43 -0.9279 -0.9458 3189645 PK04_101179 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 I24 compound treatment -0.0248 -0.0242 -1.11 -0.0032 -0.00372 -0.09 -0.8493 -0.7621 3069846 PK04_101180 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J01 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0012 -0.00169 -0.04 -0.0365 -0.8627 3189646 PK04_101181 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J02 compound treatment 0.0072 0.00777 0.36 -0.0082 -0.00869 -0.21 0.1025 0.2476 3189647 PK04_101182 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J03 compound treatment -8.0E-4 -2.33E-4 -0.01 0.0038 0.00331 0.08 0.0494 0.608 3069847 PK04_101183 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J04 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0082 -0.00869 -0.21 -0.1569 -0.7419 3189647 PK04_101184 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J05 mock treatment -0.0028 -0.00223 -0.1 -0.0072 -0.00769 -0.19 -0.2045 -0.9599 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J06 mock treatment -8.0E-4 -2.42E-4 -0.01 -0.0132 -0.0137 -0.33 -0.2437 -0.7302 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J07 compound treatment 0.0042 0.00477 0.22 0.0118 0.0113 0.27 0.3486 0.9937 3189648 PK04_101185 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J08 compound treatment -8.0E-4 -2.33E-4 -0.01 0.0028 0.00231 0.06 0.0322 0.5628 3189649 PK04_101186 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J09 compound treatment 0.0072 0.00781 0.36 8.0E-4 3.15E-4 0.01 0.2586 0.7221 3069848 PK04_101187 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J10 compound treatment 0.0072 0.00777 0.36 -0.0062 -0.00669 -0.16 0.1369 0.3497 3189649 PK04_101188 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J11 compound treatment 2.0E-4 7.67E-4 0.04 8.0E-4 3.15E-4 0.01 0.0303 0.8413 3189650 PK04_101189 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J12 compound treatment -8.0E-4 -2.37E-4 -0.01 -0.0102 -0.0107 -0.26 -0.1919 -0.736 3189651 PK04_101190 CCCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J13 compound treatment 0.0052 0.00577 0.26 0.0038 0.00331 0.08 0.244 0.8825 3069849 PK04_101191 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J14 compound treatment -0.0078 -0.00723 -0.33 -0.0032 -0.00369 -0.09 -0.2979 -0.8671 3189651 PK04_101192 CCCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J15 compound treatment -0.0018 -0.00124 -0.06 0.0048 0.00431 0.1 0.0339 0.2837 3189652 PK04_101193 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J16 compound treatment -0.0088 -0.00823 -0.38 -0.0092 -0.00969 -0.24 -0.4335 -0.9742 3069850 PK04_101194 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J17 compound treatment -0.0048 -0.00426 -0.2 0.0068 0.0063 0.15 -0.0298 -0.1201 3189653 PK04_101195 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J18 compound treatment -0.0048 -0.00423 -0.19 8.0E-4 3.15E-4 0.01 -0.1318 -0.6787 3069850 PK04_101196 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J19 compound treatment 0.0022 0.00278 0.13 0.0068 0.0063 0.15 0.1984 0.9957 3189654 PK04_101197 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J20 compound treatment 0.0072 0.00781 0.36 8.0E-4 3.15E-4 0.01 0.2586 0.7221 3069851 PK04_101198 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J21 mock treatment -0.0038 -0.00323 -0.15 -0.0072 -0.00769 -0.19 -0.237 -0.9934 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J22 mock treatment -0.0048 -0.00423 -0.19 -0.0032 -0.00369 -0.09 -0.2006 -0.9384 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J23 compound treatment -0.0068 -0.00624 -0.29 -0.0092 -0.00969 -0.24 -0.369 -0.9953 3189655 PK04_101199 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 J24 compound treatment 0.0322 0.0328 1.5 0.0278 0.0273 0.66 1.5319 0.9324 3069851 PK04_101200 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K01 compound treatment 0.0012 0.00178 0.08 -0.0182 -0.0187 -0.46 -0.2642 -0.5714 3189656 PK04_101201 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K02 compound treatment -0.0148 -0.0142 -0.65 -0.0112 -0.0117 -0.28 -0.6626 -0.931 3189657 PK04_101202 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K03 compound treatment -0.0178 -0.0172 -0.79 -0.0062 -0.0067 -0.16 -0.6736 -0.8353 3069890 PK04_101203 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K04 compound treatment -0.0108 -0.0102 -0.47 -0.0192 -0.0197 -0.48 -0.6705 -0.9999 3189658 PK04_101204 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K05 compound treatment -0.0108 -0.0102 -0.47 -0.0172 -0.0177 -0.43 -0.6361 -0.9991 3069891 PK04_101205 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K06 compound treatment -0.0118 -0.0112 -0.51 -0.0152 -0.0157 -0.38 -0.6341 -0.9893 3189659 PK04_101206 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K07 mock treatment -0.0038 -0.00322 -0.15 -0.0102 -0.0107 -0.26 -0.2887 -0.9639 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K08 mock treatment -0.0038 -0.00323 -0.15 -0.0062 -0.00669 -0.16 -0.2198 -0.9989 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K09 compound treatment -0.0128 -0.0122 -0.56 -0.0112 -0.0117 -0.28 -0.5978 -0.9507 3187684 PK04_101207 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K10 compound treatment -0.0108 -0.0102 -0.47 -0.0142 -0.0147 -0.36 -0.5845 -0.9911 3069892 PK04_101208 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K11 compound treatment -0.0058 -0.00523 -0.24 -0.0072 -0.00769 -0.19 -0.3018 -0.9924 3187685 PK04_101209 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K12 compound treatment -0.0098 -0.00923 -0.42 -0.0132 -0.0137 -0.33 -0.5352 -0.993 3187686 PK04_101210 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K13 compound treatment -0.0108 -0.0102 -0.47 -0.0202 -0.0207 -0.5 -0.6877 -0.9994 3069893 PK04_101211 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K14 compound treatment -0.0168 -0.0162 -0.74 -0.0102 -0.0107 -0.26 -0.7103 -0.9011 3187687 PK04_101212 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K15 mock treatment 0.0042 0.00474 0.22 0.0068 0.00629 0.15 0.2618 0.9853 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K16 mock treatment -0.0028 -0.00219 -0.1 -0.0042 -0.0047 -0.11 -0.1518 -0.998 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K17 compound treatment -0.0188 -0.0182 -0.84 -0.0182 -0.0187 -0.46 -0.9127 -0.9592 3069894 PK04_101213 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K18 compound treatment -0.0078 -0.00723 -0.33 -0.0052 -0.00569 -0.14 -0.3323 -0.9247 3187688 PK04_101214 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K19 compound treatment -0.0168 -0.0162 -0.74 -0.0102 -0.0107 -0.26 -0.7103 -0.9011 3069895 PK04_101215 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K20 compound treatment -0.0098 -0.00923 -0.42 -0.0162 -0.0167 -0.41 -0.5868 -0.9998 3187689 PK04_101216 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K21 compound treatment -0.0128 -0.0122 -0.56 -0.0102 -0.0107 -0.26 -0.5806 -0.9393 3187690 PK04_101217 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K22 compound treatment -0.0048 -0.00423 -0.19 -0.0042 -0.00469 -0.11 -0.2178 -0.9677 3069896 PK04_101218 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K23 mock treatment -0.0018 -0.00122 -0.06 0.0028 0.00228 0.06 -4.0E-4 -0.0048 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 K24 mock treatment -0.0068 -0.00622 -0.29 0.0208 0.0203 0.49 0.147 0.2579 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L01 compound treatment 0.0162 0.0168 0.77 0.0118 0.0113 0.27 0.738 0.9036 3187691 PK04_101219 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L02 compound treatment 0.0042 0.00481 0.22 8.0E-4 3.15E-4 0.01 0.1613 0.7312 3187692 PK04_101220 OCc1cccc(Cl)c1N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L03 compound treatment 0.0042 0.00481 0.22 0.0028 0.0023 0.06 0.1955 0.8595 3069897 PK04_101221 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L04 compound treatment 0.0052 0.00581 0.27 0.0068 0.00631 0.15 0.2969 0.9658 3187693 PK04_101222 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L05 compound treatment 0.0062 0.00681 0.31 0.0018 0.00128 0.03 0.2428 0.774 3187694 PK04_101223 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L06 compound treatment 0.0072 0.00781 0.36 -0.0032 -0.00372 -0.09 0.1893 0.5126 3187693 PK04_101224 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L07 mock treatment 0.0012 0.00178 0.08 -0.0022 -0.00272 -0.07 0.0109 0.1042 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L08 mock treatment -0.0028 -0.00222 -0.1 0.0078 0.0073 0.18 0.0535 0.2613 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L09 compound treatment 0.0032 0.00378 0.17 0.0098 0.00928 0.23 0.2821 0.9914 3069898 PK04_101225 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L10 compound treatment 0.0012 0.00178 0.08 8.0E-4 3.15E-4 0.01 0.063 0.7701 3187692 PK04_101226 OCc1cccc(Cl)c1N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L11 compound treatment 0.0052 0.00578 0.26 0.0038 0.00328 0.08 0.2438 0.8811 3187695 PK04_101227 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L12 compound treatment 0.0062 0.00681 0.31 0.0018 0.00131 0.03 0.2433 0.7755 3187696 PK04_101228 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L13 compound treatment 0.0072 0.00778 0.36 0.0048 0.00428 0.1 0.3258 0.877 3069899 PK04_101229 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L14 compound treatment 0.0022 0.00277 0.13 -0.0012 -0.00172 -0.04 0.0602 0.4509 3187696 PK04_101230 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L15 mock treatment 0.0042 0.00478 0.22 -0.0022 -0.00272 -0.07 0.1082 0.473 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L16 mock treatment -0.0028 -0.00226 -0.1 -0.0032 -0.00372 -0.09 -0.1373 -0.9976 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L17 compound treatment 0.0082 0.00878 0.4 0.0048 0.00428 0.1 0.3583 0.8617 3187697 PK04_101231 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L18 compound treatment 0.0102 0.0108 0.49 0.0078 0.00728 0.18 0.4747 0.9042 3187698 PK04_101232 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L19 compound treatment 0.0022 0.00278 0.13 0.0058 0.00528 0.13 0.1809 1.0 3069900 PK04_101233 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L20 compound treatment 0.0102 0.0108 0.49 0.0098 0.00928 0.23 0.5091 0.937 3187698 PK04_101234 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L21 compound treatment -0.0038 -0.00323 -0.15 -0.0022 -0.00271 -0.07 -0.1513 -0.9331 3187699 PK04_101235 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L22 compound treatment 0.0072 0.00778 0.36 0.0108 0.0103 0.25 0.429 0.9849 3187700 PK04_101236 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2ccc(CCO)cc2)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L23 mock treatment 0.0052 0.00578 0.26 0.0038 0.0033 0.08 0.2441 0.8819 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 L24 mock treatment 0.0392 0.0398 1.82 0.0418 0.0413 1.0 1.9996 0.9604 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M01 compound treatment -0.0128 -0.0122 -0.56 -0.0102 -0.0107 -0.26 -0.5806 -0.9393 3187701 PK04_101237 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M02 compound treatment 0.0012 0.00177 0.08 0.0068 0.00631 0.15 0.1659 0.9554 3069926 PK04_101238 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M03 compound treatment -0.0068 -0.00623 -0.29 -0.0052 -0.00569 -0.14 -0.2999 -0.9444 3187702 PK04_101239 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M04 compound treatment 0.0052 0.00577 0.26 0.0018 0.00131 0.03 0.2096 0.7869 3069927 PK04_101240 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M05 compound treatment -0.0048 -0.00423 -0.19 -0.0052 -0.00571 -0.14 -0.2354 -0.9864 3187703 PK04_101241 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M06 compound treatment 0.0082 0.00877 0.4 -0.0012 -0.00169 -0.04 0.2553 0.6318 3187824 PK04_101242 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M07 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0072 -0.00769 -0.19 -0.1397 -0.7463 3069928 PK04_101243 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M08 compound treatment -8.0E-4 -2.33E-4 -0.01 -2.0E-4 -6.85E-4 -0.02 -0.0193 -0.977 3187825 PK04_101244 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M09 mock treatment -0.0028 -0.00224 -0.1 -2.0E-4 -6.85E-4 -0.02 -0.0845 -0.8111 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M10 mock treatment -0.0028 -0.00223 -0.1 0.0028 0.00231 0.06 -0.0326 -0.2791 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M11 compound treatment -0.0018 -0.00123 -0.06 -0.0032 -0.00369 -0.09 -0.1033 -0.9754 3187826 PK04_101245 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M12 compound treatment 0.0022 0.00277 0.13 -2.0E-4 -6.85E-4 -0.02 0.0779 0.609 3069929 PK04_101246 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M13 mock treatment -8.0E-4 -2.33E-4 -0.01 -0.0052 -0.00569 -0.14 -0.1053 -0.7595 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M14 mock treatment 0.0012 0.00176 0.08 -0.0042 -0.00469 -0.11 -0.0236 -0.169 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M15 compound treatment -0.0038 -0.00324 -0.15 -0.0032 -0.00369 -0.09 -0.1685 -0.9706 3187827 PK04_101247 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M16 compound treatment -0.0028 -0.00223 -0.1 -0.0062 -0.00669 -0.16 -0.1874 -0.9752 3187828 PK04_101248 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M17 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0062 -0.00669 -0.16 -0.1225 -0.752 3069930 PK04_101249 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M18 compound treatment 0.0052 0.00581 0.27 0.0018 0.00131 0.03 0.2109 0.7863 3187829 PK04_101250 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M19 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0032 -0.00369 -0.09 -0.0709 -0.7859 3069931 PK04_101251 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M20 compound treatment 0.0032 0.00377 0.17 8.0E-4 3.15E-4 0.01 0.1276 0.7377 3187830 PK04_101252 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M21 compound treatment 2.0E-4 7.67E-4 0.04 -0.0012 -0.00169 -0.04 -0.0041 -0.0761 3187831 PK04_101253 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M22 compound treatment 0.0032 0.00377 0.17 0.0018 0.00131 0.03 0.1447 0.824 3069932 PK04_101254 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M23 compound treatment 0.0022 0.00277 0.13 -0.0032 -0.00369 -0.09 0.0264 0.1697 3187832 PK04_101255 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 M24 compound treatment 0.0132 0.0138 0.63 0.0278 0.0273 0.66 0.9158 0.9997 3187833 PK04_101256 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N01 compound treatment 0.0092 0.00978 0.45 0.0238 0.0233 0.57 0.7174 0.9933 3069933 PK04_101257 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N02 compound treatment -8.0E-4 -2.33E-4 -0.01 8.0E-4 3.15E-4 0.01 -0.0021 -0.1634 3187700 PK04_101258 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2ccc(CCO)cc2)c3cccs3 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N03 compound treatment -8.0E-4 -2.37E-4 -0.01 0.0038 0.00331 0.08 0.0493 0.6062 3187834 PK04_101259 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N04 compound treatment -0.0048 -0.00424 -0.19 -0.0062 -0.0067 -0.16 -0.2527 -0.9961 3069934 PK04_101260 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N05 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0062 -0.00669 -0.16 -0.1225 -0.752 3187835 PK04_101261 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N06 compound treatment -0.0068 -0.00624 -0.29 -0.0072 -0.00769 -0.19 -0.3346 -0.9786 3069934 PK04_101262 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N07 compound treatment 2.0E-4 7.67E-4 0.04 -0.0082 -0.00869 -0.21 -0.1245 -0.5813 3187836 PK04_101263 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N08 compound treatment -0.0088 -0.00819 -0.38 -0.0152 -0.0157 -0.38 -0.5359 -1.0 3069935 PK04_101264 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N09 mock treatment -0.0078 -0.00719 -0.33 -0.0062 -0.0067 -0.16 -0.3484 -0.947 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N10 mock treatment 0.0042 0.00477 0.22 -0.0052 -0.00569 -0.14 0.0568 0.2197 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N11 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0052 -0.00569 -0.14 -0.1053 -0.7595 3187837 PK04_101265 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N12 compound treatment -0.0028 -0.00223 -0.1 -0.0042 -0.00469 -0.11 -0.153 -0.9986 3069935 PK04_101266 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N13 mock treatment -0.0038 -0.00323 -0.15 -0.0092 -0.00971 -0.24 -0.2717 -0.9749 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N14 mock treatment -0.0028 -0.00224 -0.1 -0.0072 -0.00769 -0.19 -0.2049 -0.9604 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N15 compound treatment -0.0108 -0.0102 -0.47 -0.0072 -0.00769 -0.19 -0.4636 -0.9187 3069936 PK04_101267 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N16 compound treatment -0.0048 -0.00424 -0.19 -0.0112 -0.0117 -0.28 -0.339 -0.9827 3187838 PK04_101268 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N17 compound treatment -0.0078 -0.00726 -0.33 -0.0082 -0.00869 -0.21 -0.3848 -0.9758 3187839 PK04_101269 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N18 compound treatment -0.0058 -0.00523 -0.24 -0.0022 -0.00269 -0.07 -0.2159 -0.8679 3187838 PK04_101270 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N19 compound treatment -0.0098 -0.00923 -0.42 -0.0072 -0.00769 -0.19 -0.4315 -0.9324 3187840 PK04_101271 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N20 compound treatment -0.0068 -0.00623 -0.29 -0.0062 -0.00669 -0.16 -0.3171 -0.9642 3187841 PK04_101272 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N21 compound treatment -0.0138 -0.0132 -0.61 -0.0152 -0.0157 -0.38 -0.699 -0.9752 3069973 PK04_101273 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N22 compound treatment -8.0E-4 -2.33E-4 -0.01 -0.0022 -0.00269 -0.07 -0.0537 -0.812 3187841 PK04_101274 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N23 compound treatment -0.0148 -0.0142 -0.65 -0.0132 -0.0137 -0.33 -0.697 -0.9515 3187842 PK04_101275 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 N24 compound treatment -0.0088 -0.00819 -0.38 0.0338 0.0333 0.81 0.3066 0.3436 3187843 PK04_101276 COc1ccc(cc1)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O01 compound treatment 0.0082 0.00877 0.4 0.0138 0.0133 0.32 0.5127 0.9941 3069974 PK04_101277 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O02 compound treatment 0.0102 0.0108 0.49 0.0108 0.0103 0.25 0.5263 0.9502 3187957 PK04_101278 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O03 compound treatment 0.0032 0.00377 0.17 0.0078 0.0073 0.18 0.2477 0.9999 3187958 PK04_101279 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O04 compound treatment 0.0172 0.0178 0.82 0.0098 0.0093 0.23 0.7364 0.8705 3069975 PK04_101280 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O05 compound treatment 0.0032 0.00377 0.17 8.0E-4 3.15E-4 0.01 0.1276 0.7377 3187959 PK04_101281 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O06 compound treatment 0.0082 0.00877 0.4 -2.0E-4 -7.15E-4 -0.02 0.272 0.6759 3187960 PK04_101282 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O07 compound treatment 0.0022 0.00277 0.13 -0.0022 -0.00269 -0.07 0.0435 0.3052 3069976 PK04_101283 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O08 compound treatment 0.0092 0.00981 0.45 0.0118 0.0113 0.27 0.512 0.9719 3187961 PK04_101284 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O09 compound treatment 0.0022 0.00277 0.13 -2.0E-4 -6.85E-4 -0.02 0.0779 0.609 3069977 PK04_101285 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O10 compound treatment 0.0102 0.0108 0.49 0.0108 0.0103 0.25 0.5263 0.9502 3187962 PK04_101286 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O11 mock treatment 0.0052 0.00577 0.26 0.0028 0.00231 0.06 0.2268 0.8388 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O12 mock treatment 0.0122 0.0128 0.59 0.0098 0.0093 0.23 0.5743 0.9144 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O13 compound treatment 0.0052 0.00577 0.26 -0.0052 -0.00571 -0.14 0.0889 0.2977 3187963 PK04_101287 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O14 compound treatment 0.0052 0.00581 0.27 0.0098 0.00928 0.23 0.3479 0.9966 3069978 PK04_101288 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O15 compound treatment 0.0052 0.00581 0.27 0.0088 0.0083 0.2 0.3311 0.9907 3187964 PK04_101289 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O16 compound treatment 0.0042 0.00477 0.22 -0.0042 -0.00471 -0.11 0.0737 0.2986 3187965 PK04_101290 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O17 compound treatment 0.0052 0.00578 0.26 -0.0012 -0.00172 -0.04 0.1578 0.5885 3069979 PK04_101291 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O18 compound treatment 0.0042 0.00477 0.22 0.0128 0.0123 0.3 0.3658 0.9882 3187966 PK04_101292 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O19 compound treatment 0.0022 0.00277 0.13 8.0E-4 3.15E-4 0.01 0.0951 0.7484 3187967 PK04_101293 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O20 compound treatment 0.0032 0.00377 0.17 0.0068 0.0063 0.15 0.2305 0.9982 3069980 PK04_101294 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O21 compound treatment 0.0012 0.00178 0.08 0.0048 0.0043 0.1 0.1316 0.9923 3187968 PK04_101295 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O22 compound treatment 0.0022 0.00277 0.13 0.0028 0.00231 0.06 0.1295 0.9331 3069981 PK04_101296 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O23 compound treatment 0.0032 0.00378 0.17 0.0048 0.00428 0.1 0.1961 0.9704 3187969 PK04_101297 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 O24 compound treatment 0.0072 0.00781 0.36 0.0128 0.0123 0.3 0.4644 0.9959 3187970 PK04_101298 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P01 compound treatment -0.0038 -0.00323 -0.15 -0.0082 -0.00869 -0.21 -0.2542 -0.985 3069982 PK04_101299 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P02 compound treatment 0.0122 0.0128 0.59 0.0138 0.0133 0.32 0.6427 0.9606 3187843 PK04_101300 COc1ccc(cc1)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P03 compound treatment 0.0062 0.00681 0.31 0.0028 0.0023 0.06 0.2603 0.8209 3187971 PK04_101301 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P04 compound treatment 0.0132 0.0138 0.63 0.0078 0.0073 0.18 0.5723 0.8721 3069983 PK04_101302 OCCOCCN(C(C(=O)N(CC=C)Cc1ccccc1)c2cccs2)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P05 compound treatment 0.0102 0.0108 0.49 0.0118 0.0113 0.27 0.5435 0.9615 3187972 PK04_101303 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P06 compound treatment 0.0112 0.0118 0.54 0.0048 0.0043 0.1 0.4559 0.8287 3187973 PK04_101304 OCCOCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P07 compound treatment 0.0092 0.00981 0.45 0.0108 0.0103 0.25 0.4948 0.9616 3069985 PK04_101305 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P08 compound treatment 0.0062 0.00677 0.31 0.0128 0.0123 0.3 0.4306 0.9998 3187974 PK04_101306 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P09 compound treatment 0.0072 0.00778 0.36 0.0148 0.0143 0.35 0.4978 0.9999 3187975 PK04_101307 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P10 compound treatment 0.0142 0.0148 0.68 0.0148 0.0143 0.35 0.7247 0.9518 3187974 PK04_101308 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P11 mock treatment 0.0032 0.00377 0.17 0.0058 0.00531 0.13 0.2135 0.9898 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P12 mock treatment 0.0072 0.00777 0.36 0.0078 0.00731 0.18 0.3776 0.9485 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P13 compound treatment 0.0132 0.0138 0.63 0.0048 0.00431 0.1 0.5209 0.8134 3069986 PK04_101309 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P14 compound treatment 0.0142 0.0148 0.68 0.0188 0.0183 0.44 0.7935 0.9791 3069301 PK04_101310 CCCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P15 compound treatment 0.0082 0.00881 0.4 0.0098 0.0093 0.23 0.4455 0.9625 3187976 PK04_101311 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P16 compound treatment 0.0092 0.00981 0.45 0.0138 0.0133 0.32 0.5464 0.9868 3069301 PK04_101312 CCCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P17 compound treatment 0.0022 0.00278 0.13 0.0158 0.0153 0.37 0.3528 0.8981 3187977 PK04_101313 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P18 compound treatment 0.0162 0.0168 0.77 8.0E-4 3.15E-4 0.01 0.5494 0.7141 3069302 PK04_101314 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P19 compound treatment 0.0072 0.00777 0.36 0.0058 0.00531 0.13 0.3432 0.9059 3189130 PK04_101315 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P20 compound treatment 0.0092 0.00977 0.45 0.0048 0.00431 0.1 0.3909 0.8497 3069302 PK04_101316 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P21 compound treatment 0.0192 0.0198 0.91 0.0038 0.00331 0.08 0.6983 0.7669 3189131 PK04_101317 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P22 compound treatment 0.0072 0.00777 0.36 0.0188 0.0183 0.44 0.5662 0.994 3069303 PK04_101318 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P23 compound treatment 0.0032 0.00377 0.17 0.0078 0.00729 0.18 0.2476 0.9999 3069685 PK04_101319 OCc1cccc(Cl)c1N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.2101 P24 compound treatment 0.0122 0.0128 0.59 0.0298 0.0293 0.71 0.9178 0.9953 3069303 PK04_101320 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A01 mock treatment 0.0189 0.0165 0.76 0.029 0.0247 0.6 0.9591 0.9936 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A02 mock treatment 0.0299 0.0275 1.26 0.012 0.00773 0.19 1.0235 0.8037 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A03 mock treatment 0.0239 0.0215 0.98 -0.009 -0.0133 -0.32 0.4679 0.4517 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A04 mock treatment 0.0209 0.0185 0.85 -0.009 -0.0133 -0.32 0.3706 0.409 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A05 mock treatment 0.0209 0.0185 0.85 -0.012 -0.0163 -0.4 0.319 0.3413 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A06 mock treatment 0.0249 0.0225 1.03 -0.015 -0.0193 -0.47 0.3971 0.3509 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A07 mock treatment 0.0239 0.0215 0.98 -0.025 -0.0293 -0.71 0.1928 0.1587 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A08 mock treatment 0.0339 0.0315 1.44 0.007 0.00273 0.07 1.0672 0.7389 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A09 mock treatment 0.0159 0.0135 0.62 -0.01 -0.0143 -0.35 0.1913 0.27 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A10 mock treatment 0.0189 0.0165 0.76 0.008 0.00373 0.09 0.598 0.7864 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A11 mock treatment -0.0021 -0.00454 -0.21 -0.001 -0.00527 -0.13 -0.2377 -0.9729 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A12 mock treatment 0.0109 0.00846 0.39 -0.02 -0.0243 -0.59 -0.1428 -0.2022 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A13 mock treatment 0.0049 0.00246 0.11 -0.038 -0.0423 -1.03 -0.6468 -0.6256 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A14 mock treatment 0.0389 0.0365 1.67 -0.007 -0.0113 -0.27 0.9886 0.5834 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A15 mock treatment 0.0099 0.00746 0.34 -0.009 -0.0133 -0.32 0.0139 0.0295 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A16 mock treatment 0.0299 0.0275 1.26 0.008 0.00373 0.09 0.9547 0.7561 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A17 mock treatment 0.0079 0.00546 0.25 -0.019 -0.0233 -0.57 -0.2229 -0.3602 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A18 mock treatment 0.0239 0.0215 0.98 -0.019 -0.0233 -0.57 0.2959 0.2606 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A19 mock treatment 0.0159 0.0135 0.62 -0.013 -0.0173 -0.42 0.1397 0.1871 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A20 mock treatment 0.0359 0.0335 1.53 -0.008 -0.0123 -0.3 0.8741 0.5592 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A21 mock treatment 0.0269 0.0245 1.12 -0.021 -0.0253 -0.61 0.3588 0.2805 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A22 mock treatment 0.0239 0.0215 0.98 0.007 0.00273 0.07 0.7429 0.7531 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A23 mock treatment 0.0169 0.0145 0.66 0.004 -2.7E-4 -0.01 0.4644 0.7001 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base A24 mock treatment 0.0129 0.0105 0.48 0.018 0.0137 0.33 0.5754 0.9843 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B01 mock treatment 0.0479 0.0455 2.08 0.011 0.00673 0.16 1.5899 0.7603 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B02 mock treatment 0.001 -0.00148 -0.07 -0.013 -0.0173 -0.42 -0.345 -0.8111 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B03 mock treatment 0.0119 0.00946 0.43 -0.021 -0.0253 -0.61 -0.1276 -0.1696 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B04 mock treatment 0.005 0.00252 0.12 -0.022 -0.0263 -0.64 -0.3698 -0.5697 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B05 mock treatment 0.0079 0.0055 0.25 -0.016 -0.0203 -0.49 -0.17 -0.307 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B06 mock treatment 0.011 0.00856 0.39 -0.021 -0.0253 -0.61 -0.1568 -0.215 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B07 mock treatment 0.0239 0.0215 0.98 -0.024 -0.0283 -0.69 0.21 0.1749 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B08 mock treatment 0.0149 0.0125 0.57 -0.021 -0.0253 -0.61 -0.0303 -0.0361 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B09 mock treatment 0.0029 5.05E-4 0.02 -0.015 -0.0193 -0.47 -0.3149 -0.6714 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B10 mock treatment 0.0119 0.00946 0.43 -0.021 -0.0253 -0.61 -0.1276 -0.1696 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B11 mock treatment 0.0039 0.0015 0.07 -0.02 -0.0243 -0.59 -0.3685 -0.6202 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B12 mock treatment 0.0069 0.0045 0.21 -0.02 -0.0243 -0.59 -0.2712 -0.4338 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B13 mock treatment 0.0199 0.0175 0.8 -0.026 -0.0303 -0.74 0.0459 0.0422 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B14 mock treatment -0.002 -0.00448 -0.21 -0.03 -0.0343 -0.83 -0.7343 -0.8557 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B15 mock treatment 0.01 0.00752 0.35 -0.021 -0.0253 -0.61 -0.1905 -0.2703 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B16 mock treatment 9.0E-4 -0.00154 -0.07 -0.029 -0.0333 -0.81 -0.6218 -0.7657 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B17 mock treatment 0.0029 4.65E-4 0.02 -0.016 -0.0203 -0.49 -0.3334 -0.6759 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B18 mock treatment 0.001 -0.00148 -0.07 -0.024 -0.0283 -0.69 -0.5339 -0.773 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B19 mock treatment 0.0259 0.0235 1.08 -0.009 -0.0133 -0.32 0.5322 0.4737 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B20 mock treatment 0.0089 0.0065 0.3 -0.011 -0.0153 -0.37 -0.0516 -0.1084 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B21 mock treatment 0.0149 0.0125 0.57 -0.017 -0.0213 -0.52 0.0385 0.0499 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B22 mock treatment 0.0189 0.0165 0.76 -0.016 -0.0203 -0.49 0.1854 0.2056 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B23 mock treatment 0.004 0.00152 0.07 -0.019 -0.0233 -0.57 -0.3506 -0.615 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base B24 mock treatment 0.0289 0.0265 1.21 0.017 0.0127 0.31 1.077 0.8599 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C01 mock treatment 0.0229 0.0205 0.94 -0.014 -0.0183 -0.44 0.3495 0.3366 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C02 mock treatment -0.0091 -0.0115 -0.53 -0.039 -0.0433 -1.05 -1.118 -0.9494 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C03 mock treatment -0.0161 -0.0185 -0.85 -0.031 -0.0353 -0.86 -1.2074 -1.0 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C04 mock treatment -0.0151 -0.0175 -0.8 -0.031 -0.0353 -0.86 -1.175 -0.9995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C05 mock treatment -0.0131 -0.0155 -0.71 -0.039 -0.0433 -1.05 -1.2477 -0.982 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C06 mock treatment -0.0081 -0.0105 -0.48 -0.032 -0.0363 -0.88 -0.9639 -0.9594 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C07 mock treatment -0.0101 -0.0125 -0.57 -0.039 -0.0433 -1.05 -1.1504 -0.9596 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C08 mock treatment -0.0091 -0.0115 -0.53 -0.031 -0.0353 -0.86 -0.9788 -0.9726 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C09 mock treatment -0.0091 -0.0115 -0.53 -0.038 -0.0423 -1.03 -1.0995 -0.9519 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C10 mock treatment -0.0021 -0.0045 -0.21 -0.02 -0.0243 -0.59 -0.563 -0.9007 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C11 mock treatment -0.0151 -0.0175 -0.8 -0.037 -0.0413 -1.0 -1.2781 -0.994 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C12 mock treatment -0.0051 -0.0075 -0.34 -0.036 -0.0403 -0.98 -0.9354 -0.9014 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C13 mock treatment -0.0081 -0.0105 -0.48 -0.042 -0.0463 -1.13 -1.1358 -0.9282 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C14 mock treatment -0.0121 -0.0145 -0.67 -0.028 -0.0323 -0.78 -1.0261 -0.9967 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C15 mock treatment -0.0121 -0.0145 -0.67 -0.035 -0.0393 -0.95 -1.1465 -0.9846 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C16 mock treatment -0.013 -0.0154 -0.71 -0.032 -0.0363 -0.88 -1.1241 -0.9941 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C17 mock treatment -0.01 -0.0124 -0.57 -0.033 -0.0373 -0.91 -1.044 -0.9751 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C18 mock treatment -0.0171 -0.0195 -0.9 -0.035 -0.0393 -0.95 -1.3086 -0.9995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C19 mock treatment -0.0141 -0.0165 -0.76 -0.04 -0.0443 -1.08 -1.2973 -0.9853 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C20 mock treatment -0.0171 -0.0195 -0.9 -0.031 -0.0353 -0.86 -1.2398 -0.9998 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C21 mock treatment -0.0111 -0.0135 -0.62 -0.034 -0.0383 -0.93 -1.0969 -0.9806 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C22 mock treatment -0.0021 -0.00454 -0.21 -0.022 -0.0263 -0.64 -0.5987 -0.8913 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C23 mock treatment -0.0151 -0.0175 -0.8 -0.041 -0.0453 -1.1 -1.3469 -0.9881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base C24 mock treatment 0.0289 0.0265 1.21 -0.004 -0.00827 -0.2 0.7159 0.582 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D01 mock treatment 0.0339 0.0315 1.44 0.004 -2.7E-4 -0.01 1.0156 0.7039 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D02 mock treatment 0.003 5.25E-4 0.02 -0.022 -0.0263 -0.64 -0.4346 -0.68 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D03 mock treatment 0.0029 5.05E-4 0.02 -0.005 -0.0093 -0.23 -0.1435 -0.6314 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D04 mock treatment 0.0029 5.05E-4 0.02 -0.002 -0.0063 -0.15 -0.0919 -0.5935 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D05 mock treatment 9.0E-4 -0.00154 -0.07 0.034 0.0297 0.72 0.4614 0.6352 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D06 mock treatment 0.0 -0.00248 -0.11 0.052 0.0477 1.16 0.7404 0.6349 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D07 mock treatment 0.0049 0.0025 0.11 0.061 0.0567 1.38 1.0566 0.7633 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D08 mock treatment 9.0E-4 -0.00154 -0.07 0.073 0.0687 1.67 1.1319 0.6767 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D09 mock treatment 0.005 0.00252 0.12 0.055 0.0507 1.23 0.9541 0.7701 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D10 mock treatment 0.002 -4.75E-4 -0.02 0.042 0.0377 0.92 0.6333 0.6901 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D11 mock treatment -0.0011 -0.00352 -0.16 0.043 0.0387 0.94 0.5519 0.5777 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D12 mock treatment -0.001 -0.00348 -0.16 0.057 0.0527 1.28 0.7939 0.6145 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D13 mock treatment -0.006 -0.00848 -0.39 0.0865 0.0822 2.0 1.139 0.5592 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D14 mock treatment -0.0021 -0.00454 -0.21 0.0925 0.0882 2.15 1.3699 0.6356 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D15 mock treatment -0.006 -0.00848 -0.39 0.062 0.0577 1.4 0.7178 0.4928 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D16 mock treatment 0.0019 -5.35E-4 -0.02 0.07 0.0657 1.6 1.1128 0.6962 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D17 mock treatment -0.0021 -0.00454 -0.21 0.074 0.0697 1.7 1.0518 0.6158 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D18 mock treatment -0.0011 -0.00354 -0.16 0.062 0.0577 1.4 0.8779 0.6213 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D19 mock treatment -0.0011 -0.00352 -0.16 0.045 0.0407 0.99 0.5863 0.5843 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D20 mock treatment -0.009 -0.0115 -0.53 0.014 0.00973 0.24 -0.2048 -0.355 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D21 mock treatment 0.007 0.00452 0.21 -0.012 -0.0163 -0.4 -0.133 -0.2978 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D22 mock treatment 0.0 -0.00248 -0.11 -0.012 -0.0163 -0.4 -0.36 -0.8747 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D23 mock treatment 0.0019 -4.95E-4 -0.02 -0.014 -0.0183 -0.44 -0.3302 -0.7423 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base D24 mock treatment 0.0569 0.0545 2.5 0.011 0.00673 0.16 1.8818 0.7518 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E01 mock treatment 0.0179 0.0155 0.71 0.017 0.0127 0.31 0.7203 0.9309 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E02 mock treatment 0.0039 0.0015 0.07 -0.02 -0.0243 -0.59 -0.3685 -0.6202 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E03 mock treatment 9.0E-4 -0.0015 -0.07 -0.024 -0.0283 -0.69 -0.5345 -0.7738 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E04 mock treatment 0.001 -0.00148 -0.07 -0.022 -0.0263 -0.64 -0.4995 -0.7776 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E05 mock treatment -0.0031 -0.00552 -0.25 0.043 0.0387 0.94 0.4871 0.4995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E06 mock treatment 0.0059 0.0035 0.16 0.077 0.0727 1.77 1.3641 0.7682 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E07 mock treatment 0.001 -0.00148 -0.07 0.08 0.0757 1.84 1.2542 0.6807 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E08 mock treatment 0.0099 0.0075 0.34 0.024 0.0197 0.48 0.5826 0.9867 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E09 mock treatment -0.001 -0.00348 -0.16 0.054 0.0497 1.21 0.7423 0.6087 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E10 mock treatment 0.0059 0.0035 0.16 0.04 0.0357 0.87 0.728 0.8239 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E11 mock treatment -0.001 -0.00348 -0.16 0.043 0.0387 0.94 0.5532 0.5792 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E12 mock treatment -0.0021 -0.00454 -0.21 0.069 0.0647 1.57 0.9659 0.6084 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E13 mock treatment -0.006 -0.00848 -0.39 0.1055 0.101 2.46 1.4657 0.5882 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E14 mock treatment -0.0051 -0.00752 -0.34 0.069 0.0647 1.57 0.8692 0.5395 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E15 mock treatment 0.0039 0.0015 0.07 0.072 0.0677 1.65 1.2133 0.7361 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E16 mock treatment 0.0199 0.0175 0.8 0.0955 0.0912 2.22 2.1348 0.9052 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E17 mock treatment -0.0061 -0.00854 -0.39 0.081 0.0767 1.87 1.0425 0.5469 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E18 mock treatment -0.0011 -0.00354 -0.16 0.078 0.0737 1.79 1.153 0.6406 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E19 mock treatment 0.0 -0.00248 -0.11 0.078 0.0737 1.79 1.1874 0.661 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E20 mock treatment 0.012 0.00956 0.44 0.077 0.0727 1.77 1.5606 0.8565 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E21 mock treatment -0.0041 -0.00652 -0.3 0.021 0.0167 0.41 0.0764 0.1514 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E22 mock treatment 0.0109 0.00846 0.39 -0.018 -0.0223 -0.54 -0.1084 -0.1627 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E23 mock treatment 0.0119 0.00946 0.43 -0.026 -0.0303 -0.74 -0.2135 -0.2499 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base E24 mock treatment 0.0219 0.0195 0.89 0.011 0.00673 0.16 0.7469 0.823 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F01 mock treatment -0.0021 -0.00454 -0.21 -0.028 -0.0323 -0.78 -0.7019 -0.8647 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F02 mock treatment -0.0051 -0.00754 -0.35 -0.035 -0.0393 -0.95 -0.9195 -0.9055 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F03 mock treatment 0.106 0.104 4.75 -0.036 -0.0403 -0.98 2.667 0.5498 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F04 mock treatment -0.0071 -0.0095 -0.44 -0.003 -0.0073 -0.18 -0.4334 -0.9217 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F05 mock treatment -0.0131 -0.0155 -0.71 0.091 0.0867 2.11 0.9874 0.4436 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F06 mock treatment -0.004 -0.00648 -0.3 0.059 0.0547 1.33 0.731 0.5361 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F07 mock treatment 0.0349 0.0325 1.49 0.046 0.0417 1.01 1.7702 0.9825 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F08 mock treatment -0.0111 -0.0135 -0.62 0.063 0.0587 1.43 0.5709 0.3666 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F09 mock treatment -0.0141 -0.0165 -0.76 0.061 0.0567 1.38 0.4392 0.279 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F10 mock treatment -0.0161 -0.0185 -0.85 0.06 0.0557 1.36 0.3572 0.2233 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F11 mock treatment -0.0221 -0.0245 -1.13 0.084 0.0797 1.94 0.5753 0.2566 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F12 mock treatment -0.0061 -0.0085 -0.39 0.066 0.0617 1.5 0.7859 0.5068 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F13 mock treatment 0.112 0.11 5.03 0.0935 0.0892 2.17 5.0881 0.9294 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F14 mock treatment -0.0121 -0.0145 -0.67 0.065 0.0607 1.48 0.5728 0.3536 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F15 mock treatment 0.001 -0.00148 -0.07 0.057 0.0527 1.28 0.8588 0.6689 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F16 mock treatment 0.001 -0.00148 -0.07 0.0985 0.0942 2.29 1.5721 0.6859 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F17 mock treatment -0.017 -0.0194 -0.89 0.071 0.0667 1.62 0.5171 0.2793 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F18 mock treatment 0.001 -0.00148 -0.07 0.086 0.0817 1.99 1.3574 0.6826 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F19 mock treatment -0.0151 -0.0175 -0.8 0.055 0.0507 1.23 0.3036 0.2062 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F20 mock treatment 0.0129 0.0105 0.48 0.055 0.0507 1.23 1.2115 0.9154 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F21 mock treatment 0.0039 0.00146 0.07 -0.025 -0.0293 -0.71 -0.4557 -0.6375 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F22 mock treatment -0.0061 -0.00854 -0.39 -0.029 -0.0333 -0.81 -0.8488 -0.9445 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F23 mock treatment -0.0091 -0.0115 -0.53 -0.024 -0.0283 -0.69 -0.8601 -0.9916 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base F24 mock treatment 0.0099 0.00746 0.34 -0.01 -0.0143 -0.35 -0.0033 -0.0068 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G01 mock treatment 0.0079 0.00546 0.25 -0.014 -0.0183 -0.44 -0.1369 -0.2685 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G02 mock treatment 0.001 -0.00148 -0.07 -0.014 -0.0183 -0.44 -0.362 -0.8055 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G03 mock treatment -0.003 -0.00548 -0.25 -0.019 -0.0233 -0.57 -0.5776 -0.9331 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G04 mock treatment 0.002 -4.75E-4 -0.02 0.035 0.0307 0.75 0.5129 0.6862 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G05 mock treatment 0.004 0.00152 0.07 0.1205 0.116 2.83 2.0476 0.7244 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G06 mock treatment 0.0169 0.0145 0.66 0.079 0.0747 1.82 1.7539 0.9067 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G07 mock treatment 0.0079 0.0055 0.25 0.0985 0.0942 2.29 1.7986 0.7803 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G08 mock treatment 0.006 0.00352 0.16 0.057 0.0527 1.28 1.0209 0.79 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G09 mock treatment 0.012 0.00956 0.44 0.059 0.0547 1.33 1.2511 0.8929 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G10 mock treatment 0.004 0.00152 0.07 0.052 0.0477 1.16 0.8701 0.7484 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G11 mock treatment 0.006 0.00352 0.16 0.084 0.0797 1.94 1.4851 0.7634 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G12 mock treatment 0.0049 0.0025 0.11 0.1115 0.107 2.61 1.9249 0.7375 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G13 mock treatment 0.001 -0.00148 -0.07 0.1065 0.102 2.49 1.7097 0.6876 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G14 mock treatment 0.0239 0.0215 0.98 0.058 0.0537 1.31 1.6198 0.9903 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G15 mock treatment 0.002 -4.75E-4 -0.02 0.08 0.0757 1.84 1.2866 0.6987 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G16 mock treatment 0.008 0.00552 0.25 0.1155 0.111 2.7 2.0916 0.77 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G17 mock treatment 0.0089 0.0065 0.3 0.1025 0.0982 2.39 1.8998 0.7893 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G18 mock treatment 0.009 0.00652 0.3 0.0825 0.0782 1.9 1.5566 0.8084 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G19 mock treatment 0.0109 0.00846 0.39 0.079 0.0747 1.82 1.5593 0.8392 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G20 mock treatment 0.0209 0.0185 0.85 0.079 0.0747 1.82 1.8836 0.9396 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G21 mock treatment 0.0189 0.0165 0.76 0.022 0.0177 0.43 0.8387 0.9647 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G22 mock treatment 0.0239 0.0215 0.98 -0.014 -0.0183 -0.44 0.3819 0.3536 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G23 mock treatment 0.0179 0.0155 0.71 -0.018 -0.0223 -0.54 0.1186 0.1329 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base G24 mock treatment 0.0359 0.0335 1.53 0.008 0.00373 0.09 1.1492 0.7476 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H01 mock treatment 0.0259 0.0235 1.08 0.008 0.00373 0.09 0.825 0.764 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H02 mock treatment 0.0039 0.0015 0.07 -0.019 -0.0233 -0.57 -0.3513 -0.6163 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H03 mock treatment -0.0031 -0.00552 -0.25 -0.022 -0.0263 -0.64 -0.6305 -0.9178 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H04 mock treatment -0.0011 -0.00354 -0.16 -0.022 -0.0263 -0.64 -0.5663 -0.8593 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H05 mock treatment 0.0039 0.0015 0.07 0.083 0.0787 1.91 1.4024 0.7321 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H06 mock treatment 0.0049 0.00246 0.11 0.079 0.0747 1.82 1.3648 0.7496 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H07 mock treatment 0.0099 0.00746 0.34 0.0845 0.0802 1.95 1.6215 0.8187 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H08 mock treatment 9.0E-4 -0.00154 -0.07 0.078 0.0737 1.79 1.2179 0.6788 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H09 mock treatment -0.0031 -0.00552 -0.25 0.0845 0.0802 1.95 1.2006 0.6103 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H10 mock treatment 0.0059 0.00346 0.16 0.082 0.0777 1.89 1.4488 0.7639 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H11 mock treatment 0.0029 5.05E-4 0.02 0.1035 0.0992 2.41 1.7225 0.7139 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H12 mock treatment -0.0031 -0.00554 -0.25 0.1195 0.115 2.8 1.8015 0.6404 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H13 mock treatment -0.0091 -0.0115 -0.53 0.1195 0.115 2.8 1.6078 0.5639 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H14 mock treatment 0.0049 0.00246 0.11 0.063 0.0587 1.43 1.0897 0.7607 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H15 mock treatment -0.0041 -0.00654 -0.3 0.1175 0.113 2.75 1.7349 0.6264 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H16 mock treatment -0.0061 -0.00854 -0.39 0.1305 0.126 3.07 1.8936 0.612 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H17 mock treatment -0.0041 -0.00654 -0.3 0.1215 0.117 2.85 1.8037 0.6293 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H18 mock treatment -0.0061 -0.00854 -0.39 0.082 0.0777 1.89 1.0597 0.549 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H19 mock treatment 9.0E-4 -0.00154 -0.07 0.067 0.0627 1.53 1.0288 0.6738 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H20 mock treatment -0.003 -0.00548 -0.25 0.065 0.0607 1.48 0.8666 0.5786 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H21 mock treatment -0.001 -0.00348 -0.16 0.054 0.0497 1.21 0.7423 0.6087 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H22 mock treatment -0.002 -0.00448 -0.21 -0.019 -0.0233 -0.57 -0.5452 -0.9058 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H23 mock treatment -0.0041 -0.00654 -0.3 -0.016 -0.0203 -0.49 -0.5604 -0.9716 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base H24 mock treatment 0.0279 0.0255 1.17 -0.005 -0.00927 -0.23 0.6663 0.5603 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I01 mock treatment 0.0019 -5.35E-4 -0.02 -0.003 -0.00727 -0.18 -0.1423 -0.7976 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I02 mock treatment -0.0241 -0.0265 -1.22 -0.034 -0.0383 -0.93 -1.5184 -0.9912 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I03 mock treatment -0.0281 -0.0305 -1.4 -0.05 -0.0543 -1.32 -1.9232 -0.9996 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I04 mock treatment -0.0261 -0.0285 -1.31 -0.042 -0.0463 -1.13 -1.7208 -0.9972 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I05 mock treatment -0.0171 -0.0195 -0.9 0.011 0.00673 0.16 -0.5177 -0.5685 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I06 mock treatment -0.0191 -0.0215 -0.99 0.047 0.0427 1.04 0.0364 0.0254 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I07 mock treatment -0.0131 -0.0155 -0.71 0.053 0.0487 1.18 0.3341 0.2417 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I08 mock treatment -0.0251 -0.0275 -1.26 0.026 0.0217 0.53 -0.5192 -0.3793 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I09 mock treatment -0.0251 -0.0275 -1.26 0.015 0.0107 0.26 -0.7084 -0.5494 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I10 mock treatment -0.0211 -0.0235 -1.08 0.055 0.0507 1.23 0.1091 0.0666 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I11 mock treatment -0.0221 -0.0245 -1.13 0.04 0.0357 0.87 -0.1812 -0.1275 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I12 mock treatment -0.0231 -0.0255 -1.17 0.024 0.0197 0.48 -0.4888 -0.3862 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I13 mock treatment -0.0211 -0.0235 -1.08 0.054 0.0497 1.21 0.0919 0.0567 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I14 mock treatment -0.0241 -0.0265 -1.22 0.019 0.0147 0.36 -0.6072 -0.4787 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I15 mock treatment -0.0071 -0.00954 -0.44 0.074 0.0697 1.7 0.8897 0.5081 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I16 mock treatment -0.0221 -0.0245 -1.13 0.075 0.0707 1.72 0.4205 0.2046 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I17 mock treatment -0.0201 -0.0225 -1.03 0.069 0.0647 1.57 0.3822 0.203 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I18 mock treatment -0.0191 -0.0215 -0.99 0.066 0.0617 1.5 0.3631 0.2021 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I19 mock treatment -0.0171 -0.0195 -0.9 0.033 0.0287 0.7 -0.1395 -0.1228 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I20 mock treatment -0.0201 -0.0225 -1.03 0.018 0.0137 0.33 -0.4946 -0.4555 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I21 mock treatment -0.0151 -0.0175 -0.8 -0.021 -0.0253 -0.61 -1.0031 -0.9912 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I22 mock treatment -1.0E-4 -0.00254 -0.12 -0.044 -0.0483 -1.17 -0.9121 -0.7734 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I23 mock treatment -0.0111 -0.0135 -0.62 -0.044 -0.0483 -1.17 -1.2688 -0.9556 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base I24 mock treatment 0.0079 0.00546 0.25 -0.058 -0.0623 -1.51 -0.8934 -0.5822 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J01 mock treatment 0.0169 0.0145 0.66 -0.002 -0.00627 -0.15 0.3612 0.5308 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J02 mock treatment 0.0 -0.00248 -0.11 -0.024 -0.0283 -0.69 -0.5666 -0.8132 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J03 mock treatment -0.003 -0.00548 -0.25 -0.028 -0.0323 -0.78 -0.7324 -0.889 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J04 mock treatment -0.005 -0.00748 -0.34 -0.018 -0.0223 -0.54 -0.6253 -0.9757 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J05 mock treatment 0.0 -0.00248 -0.11 0.06 0.0557 1.36 0.8779 0.6456 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J06 mock treatment 9.0E-4 -0.0015 -0.07 0.071 0.0667 1.62 1.0988 0.6766 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J07 mock treatment -0.0051 -0.00752 -0.34 0.088 0.0837 2.04 1.1959 0.5792 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J08 mock treatment -0.003 -0.00548 -0.25 0.068 0.0637 1.55 0.9182 0.5849 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J09 mock treatment -0.001 -0.00348 -0.16 0.047 0.0427 1.04 0.622 0.5917 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J10 mock treatment -0.009 -0.0115 -0.53 0.087 0.0827 2.01 1.0503 0.5051 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J11 mock treatment 0.008 0.00552 0.25 0.045 0.0407 0.99 0.8794 0.8603 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J12 mock treatment 0.002 -4.75E-4 -0.02 0.065 0.0607 1.48 1.0287 0.6966 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J13 mock treatment -0.001 -0.00348 -0.16 0.073 0.0687 1.67 1.069 0.6368 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J14 mock treatment -0.005 -0.00748 -0.34 0.094 0.0897 2.18 1.3004 0.5888 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J15 mock treatment -0.003 -0.00548 -0.25 0.084 0.0797 1.94 1.1933 0.6104 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J16 mock treatment -0.0031 -0.00552 -0.25 0.1075 0.103 2.51 1.5959 0.6326 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J17 mock treatment 0.001 -0.00148 -0.07 0.0825 0.0782 1.9 1.2972 0.6815 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J18 mock treatment -0.006 -0.00848 -0.39 0.068 0.0637 1.55 0.8209 0.5138 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J19 mock treatment 0.0 -0.00248 -0.11 0.084 0.0797 1.94 1.2906 0.6646 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J20 mock treatment -0.009 -0.0115 -0.53 0.081 0.0767 1.87 0.9472 0.4886 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J21 mock treatment -0.003 -0.00548 -0.25 0.004 -3.0E-4 -0.01 -0.1827 -0.7273 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J22 mock treatment 0.0 -0.00248 -0.11 -0.031 -0.0353 -0.86 -0.6867 -0.7938 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J23 mock treatment 0.008 0.00552 0.25 -0.037 -0.0413 -1.0 -0.5304 -0.5125 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base J24 mock treatment 0.0409 0.0385 1.76 -0.021 -0.0253 -0.61 0.8128 0.4351 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K01 mock treatment 0.0149 0.0125 0.57 -0.01 -0.0143 -0.35 0.1588 0.2375 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K02 mock treatment -0.0101 -0.0125 -0.57 -0.028 -0.0323 -0.78 -0.9613 -0.9883 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K03 mock treatment -0.005 -0.00748 -0.34 -0.033 -0.0373 -0.91 -0.8832 -0.9115 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K04 mock treatment -0.0141 -0.0165 -0.76 -0.02 -0.0243 -0.59 -0.9534 -0.9923 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K05 mock treatment -0.01 -0.0124 -0.57 0.05 0.0457 1.11 0.383 0.3065 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K06 mock treatment -0.003 -0.00548 -0.25 0.062 0.0577 1.4 0.815 0.5716 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K07 mock treatment -0.005 -0.00748 -0.34 0.055 0.0507 1.23 0.6298 0.492 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K08 mock treatment -0.005 -0.00748 -0.34 0.039 0.0347 0.84 0.3547 0.3892 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K09 mock treatment -0.0071 -0.0095 -0.44 0.023 0.0187 0.46 0.0141 0.0225 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K10 mock treatment -0.005 -0.00748 -0.34 0.016 0.0117 0.29 -0.0407 -0.0913 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K11 mock treatment -0.0101 -0.0125 -0.57 0.041 0.0367 0.89 0.2251 0.2119 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K12 mock treatment -0.015 -0.0174 -0.8 0.037 0.0327 0.8 -0.0026 -0.0023 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K13 mock treatment -0.014 -0.0164 -0.75 0.05 0.0457 1.11 0.2533 0.1886 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K14 mock treatment -0.011 -0.0134 -0.62 0.04 0.0357 0.87 0.1787 0.1678 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K15 mock treatment -0.013 -0.0154 -0.71 0.06 0.0557 1.36 0.4577 0.2994 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K16 mock treatment -0.007 -0.00948 -0.43 0.1085 0.104 2.53 1.4846 0.5774 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K17 mock treatment -0.0201 -0.0225 -1.03 0.084 0.0797 1.94 0.6401 0.2914 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K18 mock treatment -0.0041 -0.0065 -0.3 0.074 0.0697 1.7 0.9883 0.5741 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K19 mock treatment -0.0111 -0.0135 -0.62 0.047 0.0427 1.04 0.2958 0.2444 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K20 mock treatment -0.0171 -0.0195 -0.9 0.044 0.0397 0.97 0.0497 0.0377 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K21 mock treatment -0.0061 -0.00854 -0.39 -0.002 -0.0063 -0.15 -0.3851 -0.9162 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K22 mock treatment -0.0101 -0.0125 -0.57 -0.031 -0.0353 -0.86 -1.0129 -0.9811 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K23 mock treatment -0.0241 -0.0265 -1.22 -0.04 -0.0443 -1.08 -1.6216 -0.9981 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base K24 mock treatment 0.0329 0.0305 1.4 -0.025 -0.0293 -0.71 0.4846 0.3091 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L01 mock treatment 0.0029 4.65E-4 0.02 0.024 0.0197 0.48 0.3543 0.7378 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L02 mock treatment 0.002 -4.75E-4 -0.02 -0.018 -0.0223 -0.54 -0.3983 -0.735 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L03 mock treatment 0.0109 0.00846 0.39 -0.019 -0.0233 -0.57 -0.1256 -0.1831 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L04 mock treatment -0.0021 -0.00452 -0.21 -0.019 -0.0233 -0.57 -0.5465 -0.907 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L05 mock treatment 0.0129 0.0105 0.48 -0.001 -0.0053 -0.13 0.2482 0.4995 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L06 mock treatment 0.0079 0.00546 0.25 0.043 0.0387 0.94 0.8431 0.8652 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L07 mock treatment 0.0089 0.0065 0.3 0.039 0.0347 0.84 0.808 0.9022 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L08 mock treatment 0.0099 0.0075 0.34 0.031 0.0267 0.65 0.7029 0.9558 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L09 mock treatment 0.0019 -4.95E-4 -0.02 0.072 0.0677 1.65 1.1484 0.6973 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L10 mock treatment 0.0049 0.0025 0.11 0.071 0.0667 1.62 1.2285 0.7553 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L11 mock treatment 0.0069 0.00446 0.2 0.057 0.0527 1.28 1.0514 0.8098 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L12 mock treatment 0.0049 0.00246 0.11 0.042 0.0377 0.92 0.7286 0.7883 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L13 mock treatment -1.0E-4 -0.00254 -0.12 0.063 0.0587 1.43 0.9276 0.6474 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L14 mock treatment 0.0029 4.65E-4 0.02 0.066 0.0617 1.5 1.0764 0.7171 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L15 mock treatment 0.0019 -5.35E-4 -0.02 0.0925 0.0882 2.15 1.4996 0.699 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L16 mock treatment 0.0029 4.65E-4 0.02 0.075 0.0707 1.72 1.2312 0.7158 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L17 mock treatment 0.0029 4.65E-4 0.02 0.079 0.0747 1.82 1.2999 0.7154 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L18 mock treatment -0.0031 -0.00552 -0.25 0.081 0.0767 1.87 1.1404 0.6057 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L19 mock treatment 0.0079 0.0055 0.25 0.072 0.0677 1.65 1.343 0.8061 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L20 mock treatment -0.0011 -0.00354 -0.16 0.063 0.0587 1.43 0.8951 0.6228 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L21 mock treatment 0.0019 -5.35E-4 -0.02 0.037 0.0327 0.8 0.5454 0.685 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L22 mock treatment 0.0069 0.0045 0.21 -0.015 -0.0193 -0.47 -0.1852 -0.3618 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L23 mock treatment 0.0149 0.0125 0.57 -0.014 -0.0183 -0.44 0.0901 0.1244 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base L24 mock treatment 0.0459 0.0435 1.99 0.001 -0.00327 -0.08 1.3531 0.6784 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M01 mock treatment 0.0299 0.0275 1.26 0.015 0.0107 0.26 1.075 0.8358 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M02 mock treatment -0.005 -0.00748 -0.34 -0.014 -0.0183 -0.44 -0.5565 -0.9918 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M03 mock treatment 0.007 0.00452 0.21 -0.019 -0.0233 -0.57 -0.2534 -0.4204 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M04 mock treatment 0.003 5.25E-4 0.02 -0.017 -0.0213 -0.52 -0.3487 -0.6735 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M05 mock treatment 0.008 0.00552 0.25 -0.018 -0.0223 -0.54 -0.2037 -0.3408 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M06 mock treatment 0.002 -4.75E-4 -0.02 -0.013 -0.0173 -0.42 -0.3123 -0.7428 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M07 mock treatment 0.008 0.00552 0.25 -0.026 -0.0303 -0.74 -0.3413 -0.4385 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M08 mock treatment 0.002 -4.75E-4 -0.02 -0.004 -0.0083 -0.2 -0.1581 -0.7789 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M09 mock treatment -0.006 -0.00848 -0.39 0.013 0.00873 0.21 -0.1247 -0.2816 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M10 mock treatment -0.01 -0.0124 -0.57 0.026 0.0217 0.53 -0.0296 -0.0381 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M11 mock treatment -0.005 -0.00748 -0.34 0.005 7.0E-4 0.02 -0.2303 -0.6712 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M12 mock treatment -0.016 -0.0184 -0.85 -0.005 -0.0093 -0.23 -0.7577 -0.8658 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M13 mock treatment -0.0121 -0.0145 -0.67 0.037 0.0327 0.8 0.0914 0.0881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M14 mock treatment -0.009 -0.0115 -0.53 0.056 0.0517 1.26 0.5173 0.3794 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M15 mock treatment -0.01 -0.0124 -0.57 0.059 0.0547 1.33 0.5378 0.3714 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M16 mock treatment -0.002 -0.00448 -0.21 0.02 0.0157 0.38 0.1253 0.2888 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M17 mock treatment -0.009 -0.0115 -0.53 0.041 0.0367 0.89 0.2594 0.2503 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M18 mock treatment -1.0E-4 -0.00254 -0.12 0.008 0.00372 0.09 -0.0182 -0.1238 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M19 mock treatment -0.012 -0.0144 -0.66 0.004 -2.8E-4 -0.01 -0.4729 -0.7143 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M20 mock treatment -0.009 -0.0115 -0.53 -0.013 -0.0173 -0.42 -0.669 -0.9937 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M21 mock treatment 0.002 -4.75E-4 -0.02 -0.014 -0.0183 -0.44 -0.3295 -0.7409 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M22 mock treatment 0.0 -0.00248 -0.11 -0.027 -0.0313 -0.76 -0.6179 -0.8038 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M23 mock treatment 0.001 -0.00148 -0.07 -0.025 -0.0293 -0.71 -0.5512 -0.771 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base M24 mock treatment 0.0479 0.0455 2.08 -0.003 -0.00727 -0.18 1.3492 0.6448 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N01 mock treatment 0.0229 0.0205 0.94 0.026 0.0217 0.53 1.0372 0.9631 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N02 mock treatment 0.004 0.00152 0.07 -0.034 -0.0383 -0.93 -0.6085 -0.6521 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N03 mock treatment -0.001 -0.00348 -0.16 -0.026 -0.0303 -0.74 -0.6331 -0.8407 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N04 mock treatment -0.0021 -0.00449 -0.21 -0.031 -0.0353 -0.86 -0.7518 -0.8525 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N05 mock treatment 9.0E-4 -0.0015 -0.07 -0.018 -0.0223 -0.54 -0.4314 -0.7903 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N06 mock treatment 0.0029 5.05E-4 0.02 -0.022 -0.0263 -0.64 -0.4353 -0.681 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N07 mock treatment -0.001 -0.00348 -0.16 -0.026 -0.0303 -0.74 -0.6331 -0.8407 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N08 mock treatment -0.002 -0.00448 -0.21 -0.02 -0.0243 -0.59 -0.5624 -0.9001 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N09 mock treatment -0.007 -0.00948 -0.43 -0.024 -0.0283 -0.69 -0.7933 -0.9755 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N10 mock treatment -0.001 -0.00348 -0.16 -0.022 -0.0263 -0.64 -0.5643 -0.8572 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N11 mock treatment -0.001 -0.00348 -0.16 -0.029 -0.0333 -0.81 -0.6847 -0.8304 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N12 mock treatment -0.004 -0.00648 -0.3 -0.025 -0.0293 -0.71 -0.7132 -0.9249 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N13 mock treatment -0.0091 -0.0115 -0.53 -0.02 -0.0243 -0.59 -0.7907 -0.9985 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N14 mock treatment 0.0 -0.00248 -0.11 -0.023 -0.0273 -0.66 -0.5491 -0.8163 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N15 mock treatment -0.0031 -0.00552 -0.25 -0.008 -0.0123 -0.3 -0.39 -0.9966 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N16 mock treatment -0.0031 -0.00552 -0.25 -0.017 -0.0213 -0.52 -0.5445 -0.9459 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N17 mock treatment -0.006 -0.00848 -0.39 -0.031 -0.0353 -0.86 -0.8812 -0.9359 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N18 mock treatment 0.0 -0.00248 -0.11 -0.023 -0.0273 -0.66 -0.5491 -0.8163 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N19 mock treatment -0.006 -0.00848 -0.39 -0.033 -0.0373 -0.91 -0.9156 -0.9286 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N20 mock treatment 0.0 -0.00248 -0.11 -0.024 -0.0283 -0.69 -0.5663 -0.8129 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N21 mock treatment 0.004 0.00152 0.07 -0.017 -0.0213 -0.52 -0.3163 -0.606 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N22 mock treatment -0.004 -0.00648 -0.3 -0.021 -0.0253 -0.61 -0.6444 -0.9443 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N23 mock treatment 0.004 0.00152 0.07 -0.023 -0.0273 -0.66 -0.4194 -0.6291 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base N24 mock treatment 0.0279 0.0255 1.17 0.008 0.00373 0.09 0.8898 0.7597 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O01 mock treatment 0.0459 0.0435 1.99 0.011 0.00673 0.16 1.5251 0.7626 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O02 mock treatment 0.0119 0.00946 0.43 -0.019 -0.0233 -0.57 -0.0932 -0.1307 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O03 mock treatment 0.01 0.00752 0.35 -0.009 -0.0133 -0.32 0.0157 0.0332 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O04 mock treatment 0.0049 0.0025 0.11 -0.017 -0.0213 -0.52 -0.2845 -0.537 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O05 mock treatment 0.0059 0.0035 0.16 -0.008 -0.0123 -0.3 -0.0978 -0.2881 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O06 mock treatment 0.0029 4.65E-4 0.02 0.0 -0.0043 -0.1 -0.0589 -0.5516 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O07 mock treatment 0.0079 0.0055 0.25 -0.005 -0.0093 -0.23 0.0186 0.0549 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O08 mock treatment -0.0031 -0.00554 -0.25 0.009 0.00472 0.11 -0.0983 -0.353 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O09 mock treatment 0.0079 0.0055 0.25 -0.011 -0.0153 -0.37 -0.084 -0.1872 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O10 mock treatment 0.0289 0.0265 1.21 -0.009 -0.0133 -0.32 0.6295 0.5012 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O11 mock treatment 0.0159 0.0135 0.62 -0.02 -0.0243 -0.59 0.0193 0.0226 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O12 mock treatment 0.006 0.00352 0.16 -0.017 -0.0213 -0.52 -0.2514 -0.464 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O13 mock treatment 0.0129 0.0105 0.48 0.006 0.0017 0.04 0.3686 0.7652 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O14 mock treatment 0.0179 0.0155 0.71 0.002 -0.0023 -0.06 0.4619 0.6493 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O15 mock treatment 0.0119 0.00946 0.43 -0.011 -0.0153 -0.37 0.0444 0.0777 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O16 mock treatment 0.0049 0.00246 0.11 -0.01 -0.0143 -0.35 -0.1654 -0.4533 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O17 mock treatment 0.0219 0.0195 0.89 -0.012 -0.0163 -0.4 0.3514 0.3599 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O18 mock treatment 9.0E-4 -0.0015 -0.07 -0.018 -0.0223 -0.54 -0.4314 -0.7903 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O19 mock treatment 0.005 0.00252 0.12 -0.016 -0.0203 -0.49 -0.2666 -0.5267 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O20 mock treatment 0.0 -0.00248 -0.11 -0.01 -0.0143 -0.35 -0.3256 -0.8919 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O21 mock treatment -0.001 -0.00348 -0.16 -0.023 -0.0273 -0.66 -0.5815 -0.8528 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O22 mock treatment 0.0179 0.0155 0.71 -0.009 -0.0133 -0.32 0.2728 0.35 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O23 mock treatment 0.0169 0.0145 0.66 -0.02 -0.0243 -0.59 0.0517 0.0583 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base O24 mock treatment 0.0419 0.0395 1.81 0.003 -0.00127 -0.03 1.2578 0.6949 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P01 mock treatment 0.0279 0.0255 1.17 0.003 -0.00127 -0.03 0.8039 0.6882 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P02 mock treatment 0.0309 0.0285 1.31 0.005 7.1E-4 0.02 0.9352 0.7164 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P03 mock treatment 0.0239 0.0215 0.98 -0.001 -0.0053 -0.13 0.6049 0.6093 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P04 mock treatment 0.0329 0.0305 1.4 -0.001 -0.0053 -0.13 0.8967 0.6392 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P05 mock treatment 0.0349 0.0325 1.49 0.004 -3.0E-4 -0.01 1.0475 0.7036 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P06 mock treatment 0.0279 0.0255 1.17 0.004 -3.0E-4 -0.01 0.8205 0.7027 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P07 mock treatment 0.0499 0.0475 2.18 0.005 7.0E-4 0.02 1.5511 0.7126 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P08 mock treatment 0.0299 0.0275 1.26 -0.001 -0.0053 -0.13 0.7994 0.6315 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P09 mock treatment 0.0459 0.0435 1.99 -0.008 -0.0123 -0.3 1.1979 0.5944 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P10 mock treatment 0.0409 0.0385 1.76 0.002 -0.0023 -0.06 1.2077 0.6843 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P11 mock treatment 0.0349 0.0325 1.49 -0.008 -0.0123 -0.3 0.8412 0.554 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P12 mock treatment 0.0479 0.0455 2.08 0.002 -0.0023 -0.06 1.4347 0.6879 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P13 mock treatment 0.0509 0.0485 2.22 -0.004 -0.0083 -0.2 1.4288 0.6403 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P14 mock treatment 0.0569 0.0545 2.5 0.006 0.0017 0.04 1.7953 0.7187 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P15 mock treatment 0.0569 0.0545 2.5 -0.012 -0.0163 -0.4 1.4863 0.5878 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P16 mock treatment 0.0289 0.0265 1.21 -0.005 -0.0093 -0.23 0.6982 0.5656 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P17 mock treatment 0.0409 0.0385 1.76 -0.018 -0.0223 -0.54 0.8643 0.4685 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P18 mock treatment 0.0199 0.0175 0.8 0.004 -3.0E-4 -0.01 0.5611 0.7006 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P19 mock treatment 0.0239 0.0215 0.98 -0.019 -0.0233 -0.57 0.2959 0.2606 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P20 mock treatment 0.0269 0.0245 1.12 -0.003 -0.0073 -0.18 0.6678 0.5879 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P21 mock treatment 0.0249 0.0225 1.03 -0.005 -0.00928 -0.23 0.5689 0.5394 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P22 mock treatment 0.0329 0.0305 1.4 -0.005 -0.00927 -0.23 0.8285 0.5854 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P23 mock treatment 0.0259 0.0235 1.08 -0.001 -0.00527 -0.13 0.6702 0.6185 1051.0006 Calc(E1-E2)(1051.0006) HemeDetoxification 1051.0006.Base P24 mock treatment 0.0269 0.0245 1.12 0.02 0.0157 0.38 1.0637 0.8975