smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1F ZINC000001539013 562920810 /nfs/dbraw/zinc/92/08/10/562920810.db2.gz LYVGOAYMIAQLHI-UHFFFAOYSA-N -1 3 461.497 4.012 10 0 in-man JIAEHM CCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1F ZINC000001539013 562920812 /nfs/dbraw/zinc/92/08/12/562920812.db2.gz LYVGOAYMIAQLHI-UHFFFAOYSA-N -1 3 461.497 4.012 10 0 in-man JIAEHM CCCNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)Cc4ccccc4F)ccc3n2C)cc1 ZINC000033277045 519898081 /nfs/dbraw/zinc/89/80/81/519898081.db2.gz SLSBDCJIDWKHCQ-UHFFFAOYSA-N -1 3 480.565 4.461 10 0 JIAEHM COCCCN(Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C[C@H](O)Cc1ccccc1 ZINC000036205520 523269694 /nfs/dbraw/zinc/26/96/94/523269694.db2.gz SUHFKZDBYSYUDG-OAQYLSRUSA-N -1 3 463.603 4.094 10 0 JIAEHM CC(C)(C)c1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4cccs4)C2)[n-]c3=O)cc1 ZINC000015907273 563011803 /nfs/dbraw/zinc/01/18/03/563011803.db2.gz HLZDNZROQGLYLE-KRWDZBQOSA-N -1 3 476.606 4.354 10 0 JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)C[C@H]1C ZINC000004759458 519638939 /nfs/dbraw/zinc/63/89/39/519638939.db2.gz HQPIJYVANWSDHN-BFUOFWGJSA-N -1 3 463.397 4.103 10 0 JIAEHM O=C([O-])c1cc(N2CCC([NH+]3CCCCC3)CC2)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000033007193 569615473 /nfs/dbraw/zinc/61/54/73/569615473.db2.gz XPZBIAXZOXPODL-UHFFFAOYSA-N -1 3 478.014 4.294 10 0 JIAEHM CCN1CCN(c2nn3c(nc(-c4cc(OC)c([O-])c(OC)c4)c3NC3CCCCC3)s2)CC1 ZINC000064746066 569625222 /nfs/dbraw/zinc/62/52/22/569625222.db2.gz DIKVOVVZXAZXLU-UHFFFAOYSA-N -1 3 486.642 4.067 10 0 JIAEHM CCOc1cc(/C=C2\NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000096475878 130097555 /nfs/dbraw/zinc/09/75/55/130097555.db2.gz WCSJCMLERXTYEQ-ZSOIEALJSA-N -1 3 484.677 4.146 10 0 JIAEHM CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[n-]3)CC[C@H]2CN1 ZINC000038381027 563134022 /nfs/dbraw/zinc/13/40/22/563134022.db2.gz HPBRMCFZIGUGTK-ZMMAXQRCSA-N -1 3 461.994 4.025 10 0 investigational JIAEHM CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nn[n-]n3)CC[C@H]2CN1 ZINC000038381027 563134023 /nfs/dbraw/zinc/13/40/23/563134023.db2.gz HPBRMCFZIGUGTK-ZMMAXQRCSA-N -1 3 461.994 4.025 10 0 investigational JIAEHM CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(C)cc3)c(=O)n(C)c2=O)cc(CCCC)c1[O-] ZINC000001543888 194127861 /nfs/dbraw/zinc/12/78/61/194127861.db2.gz MVGJGFDLHXMKBK-UHFFFAOYSA-N -1 3 478.593 4.070 10 0 JIAEHM O=S(=O)([N-]c1ccc(Br)cc1F)c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 ZINC000046914164 527247813 /nfs/dbraw/zinc/24/78/13/527247813.db2.gz HJEDUQHLAGKLNS-UHFFFAOYSA-N -1 3 463.288 4.434 10 0 JIAEHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12 ZINC000028957637 563088524 /nfs/dbraw/zinc/08/85/24/563088524.db2.gz DKNHELJFXSXKQW-UHFFFAOYSA-N -1 3 488.979 4.490 10 0 JIAEHM CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]C(c3ccccc3)c3ccccc3)c21 ZINC000002494245 554227955 /nfs/dbraw/zinc/22/79/55/554227955.db2.gz UUHMLKYENFHWFM-UHFFFAOYSA-N -1 3 485.403 4.426 10 0 JIAEHM Cc1cc(NC(=O)Nc2ncc(CCNc3cc([N-]c4nc[nH]n4)ncn3)s2)c(C(F)(F)F)o1 ZINC000034285233 563112890 /nfs/dbraw/zinc/11/28/90/563112890.db2.gz KNTGXMNWVXZIMW-UHFFFAOYSA-N -1 3 494.463 4.014 10 0 in-vivo JIAEHM CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C)cc3Br)c21 ZINC000009777388 555495876 /nfs/dbraw/zinc/49/58/76/555495876.db2.gz ITHGJYLTPMMZAR-UHFFFAOYSA-N -1 3 488.201 4.230 10 0 JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-][C@H]2CCCc3ccccc32)C[C@@H]1C ZINC000004759463 519638925 /nfs/dbraw/zinc/63/89/25/519638925.db2.gz HQPIJYVANWSDHN-DJJJIMSYSA-N -1 3 463.397 4.103 10 0 JIAEHM CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc([O-])c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 ZINC000065748322 569676629 /nfs/dbraw/zinc/67/66/29/569676629.db2.gz GGINARYJPXPMEJ-HPJZSENPSA-N -1 3 481.633 4.054 10 0 in-vitro JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)C[C@@H]1C ZINC000004759460 519638910 /nfs/dbraw/zinc/63/89/10/519638910.db2.gz HQPIJYVANWSDHN-ORAYPTAESA-N -1 3 463.397 4.103 10 0 JIAEHM CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013745665 562988067 /nfs/dbraw/zinc/98/80/67/562988067.db2.gz RYYGFMDEVYVZGY-UHFFFAOYSA-N -1 3 474.565 4.135 10 0 JIAEHM CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013745665 562988068 /nfs/dbraw/zinc/98/80/68/562988068.db2.gz RYYGFMDEVYVZGY-UHFFFAOYSA-N -1 3 474.565 4.135 10 0 JIAEHM COCCCN(Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C[C@@H](O)Cc1ccccc1 ZINC000036205523 523270415 /nfs/dbraw/zinc/27/04/15/523270415.db2.gz SUHFKZDBYSYUDG-NRFANRHFSA-N -1 3 463.603 4.094 10 0 JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-][C@H]2CCCc3ccccc32)C[C@H]1C ZINC000004759462 519638798 /nfs/dbraw/zinc/63/87/98/519638798.db2.gz HQPIJYVANWSDHN-YJYMSZOUSA-N -1 3 463.397 4.103 10 0 JIAEHM O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000002457639 554222581 /nfs/dbraw/zinc/22/25/81/554222581.db2.gz VCFXXKDAPCCCGQ-UHFFFAOYSA-N -1 3 474.315 4.154 10 0 JIAEHM CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2[O-])c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974925 519902957 /nfs/dbraw/zinc/90/29/57/519902957.db2.gz WLYWTGDTMWWNNG-UHFFFAOYSA-N -1 3 479.577 4.299 10 0 investigational JIAEHM CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc([O-])c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 ZINC000065748320 569676623 /nfs/dbraw/zinc/67/66/23/569676623.db2.gz GGINARYJPXPMEJ-CZZSAKKJSA-N -1 3 481.633 4.054 10 0 in-vitro JIAEHM O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)c21 ZINC000004758973 194395309 /nfs/dbraw/zinc/39/53/09/194395309.db2.gz QNBYTSXFQKHDCP-UHFFFAOYSA-N -1 3 473.751 4.342 10 0 JIAEHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12 ZINC000028957636 563088511 /nfs/dbraw/zinc/08/85/11/563088511.db2.gz DNLQIFRJOZJGCU-UHFFFAOYSA-N -1 3 474.952 4.148 10 0 JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccccc2Br)C[C@H]1C ZINC000004732362 519638822 /nfs/dbraw/zinc/63/88/22/519638822.db2.gz PKYBKCQAUWKHFO-SNVBAGLBSA-N -1 3 488.201 4.310 10 0 JIAEHM O=c1c2cccc([O-])c2nc(-c2ccc(OCCN3CCCCC3)cc2)n1-c1ccc(O)cc1 ZINC000003842867 194364130 /nfs/dbraw/zinc/36/41/30/194364130.db2.gz JTEXGSDCTDAQGV-UHFFFAOYSA-N -1 3 457.530 4.329 10 0 JIAEHM CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc([O-])c(Cl)c4)c3c2)o1 ZINC000077286526 569705482 /nfs/dbraw/zinc/70/54/82/569705482.db2.gz SVTCWAMLLWYBEI-UHFFFAOYSA-N -1 3 472.954 4.127 10 0 in-vitro JIAEHM CC(C)(C)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4cccs4)C2)[n-]c3=O)cc1 ZINC000015907271 563011798 /nfs/dbraw/zinc/01/17/98/563011798.db2.gz HLZDNZROQGLYLE-QGZVFWFLSA-N -1 3 476.606 4.354 10 0 JIAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccccc2Br)C[C@@H]1C ZINC000004732364 519639035 /nfs/dbraw/zinc/63/90/35/519639035.db2.gz PKYBKCQAUWKHFO-JTQLQIEISA-N -1 3 488.201 4.310 10 0 JIAEHM