smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1Cl ZINC000020142250 202033932 /nfs/dbraw/zinc/03/39/32/202033932.db2.gz UXDUDCRNCRVTPH-UHFFFAOYSA-N -1 0 340.162 3.953 40 0 EHABRM Cc1ccccc1-c1nc2ccc(NC(=O)CCCC(=O)[O-])cc2o1 ZINC000020419183 202041306 /nfs/dbraw/zinc/04/13/06/202041306.db2.gz QLGCYURVLCXJOY-UHFFFAOYSA-N -1 0 338.363 3.997 40 0 EHABRM CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000030751094 202198173 /nfs/dbraw/zinc/19/81/73/202198173.db2.gz DKRIHYJRNWJFBF-KRWDZBQOSA-N -1 0 327.380 3.798 40 0 EHABRM O=C([O-])/C=C/c1ccc(Cl)c(NC(=S)NCc2ccccc2)c1 ZINC000216929745 241224651 /nfs/dbraw/zinc/22/46/51/241224651.db2.gz XWGFDNLTNRYUAU-VQHVLOKHSA-N -1 0 346.839 3.924 40 0 EHABRM CC(C)(C)OC(=O)N1C[C@H](CCCc2ccccc2)C[C@H]1C(=O)[O-] ZINC000004241502 201595063 /nfs/dbraw/zinc/59/50/63/201595063.db2.gz OCUJXRNPSZBQPM-CVEARBPZSA-N -1 0 333.428 3.720 40 0 EHABRM CC(C)O[P@](C)(=O)Oc1ccc(NC(=O)CCCC(=O)[O-])cc1 ZINC000005381382 201649998 /nfs/dbraw/zinc/64/99/98/201649998.db2.gz HTQOYZNKSIAZNK-QHCPKHFHSA-N -1 0 343.316 3.507 40 0 EHABRM O=C([O-])c1cc(NC(=O)c2cc3cc(Cl)ccc3o2)ccc1O ZINC000408608580 257894215 /nfs/dbraw/zinc/89/42/15/257894215.db2.gz OCCBJTPUAQTZMO-UHFFFAOYSA-N -1 0 331.711 3.742 40 0 EHABRM O=S(=O)([N-]c1ccccc1O)c1ccc(-c2ccccc2)cc1 ZINC000000470375 563330834 /nfs/dbraw/zinc/33/08/34/563330834.db2.gz GCDLVAXAHXXYOU-UHFFFAOYSA-N -1 0 325.389 3.860 40 0 EHABRM O=C([O-])/C=C/c1c(-c2ccccc2)nc2ccc(Br)cn12 ZINC000002599609 563443941 /nfs/dbraw/zinc/44/39/41/563443941.db2.gz JGYKVRYCBIQWHS-VQHVLOKHSA-N -1 0 343.180 3.862 40 0 EHABRM O=C([O-])c1cc(Br)ccc1COc1ccc(F)cc1 ZINC000072209158 563984367 /nfs/dbraw/zinc/98/43/67/563984367.db2.gz IPXBQYHWDOLIQJ-UHFFFAOYSA-N -1 0 325.133 3.865 40 0 EHABRM CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc(OC)ccc1OC ZINC000006362060 564014680 /nfs/dbraw/zinc/01/46/80/564014680.db2.gz NFADUZUQWYFFDG-UHFFFAOYSA-N -1 0 349.452 3.629 40 0 EHABRM O=C([O-])[C@H](CC1=CCc2ccccc21)NC(=O)c1ccc(Cl)cc1 ZINC000584578243 564086153 /nfs/dbraw/zinc/08/61/53/564086153.db2.gz QJEGROPPMRMRDB-KRWDZBQOSA-N -1 0 341.794 3.553 40 0 EHABRM O=C([O-])CCc1ccc(-c2ccccc2)n1CCOCC(F)(F)F ZINC000033772762 564128399 /nfs/dbraw/zinc/12/83/99/564128399.db2.gz FRFFOFKTEBBGFE-UHFFFAOYSA-N -1 0 341.329 3.751 40 0 EHABRM CN(C)c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1 ZINC000050547843 564128556 /nfs/dbraw/zinc/12/85/56/564128556.db2.gz FSTJGHCDUKGKAS-WJDWOHSUSA-N -1 0 339.420 3.847 40 0 EHABRM COc1cc(C(=O)[O-])cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257285431 564134834 /nfs/dbraw/zinc/13/48/34/564134834.db2.gz PHBHAOVFAOGIFE-GOSISDBHSA-N -1 0 332.783 3.983 40 0 EHABRM O=C([O-])c1cc(NC(=O)COc2ccccc2)c(Cl)cc1Cl ZINC000020143712 202033576 /nfs/dbraw/zinc/03/35/76/202033576.db2.gz QLJUBZUDSRMZMC-UHFFFAOYSA-N -1 0 340.162 3.709 40 0 EHABRM Cc1cc(C)c(OCC(=O)Nc2ccc(C(=O)[O-])cc2C)c(Cl)c1 ZINC000020144381 202033947 /nfs/dbraw/zinc/03/39/47/202033947.db2.gz RECUAWRNVDSHFE-UHFFFAOYSA-N -1 0 347.798 3.981 40 0 EHABRM Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)cc(C(=O)[O-])c1O ZINC000020138417 202034271 /nfs/dbraw/zinc/03/42/71/202034271.db2.gz FEEXTWITSUPTDC-UHFFFAOYSA-N -1 0 340.162 3.958 40 0 EHABRM O=C([O-])c1cc(NC(=O)/C=C/c2ccco2)c(Cl)cc1Cl ZINC000020145221 202034300 /nfs/dbraw/zinc/03/43/00/202034300.db2.gz AIRCHGIHCNUPHQ-ONEGZZNKSA-N -1 0 326.135 3.937 40 0 EHABRM Cc1ccc2c(C)nc([N-]c3ncc4c(n3)C[C@H](C)CC4=O)nc2c1 ZINC000020634478 202051452 /nfs/dbraw/zinc/05/14/52/202051452.db2.gz DABOTIWOWLCVAO-NSHDSACASA-N -1 0 333.395 3.545 40 0 EHABRM Cc1cc(C)c2nc([N-]c3ncc4c(n3)C[C@@H](C)CC4=O)nc(C)c2c1 ZINC000020634469 202051593 /nfs/dbraw/zinc/05/15/93/202051593.db2.gz MZZDQAJWOHZUBQ-LLVKDONJSA-N -1 0 347.422 3.854 40 0 EHABRM CC(C)CSc1nc2ccc(NC(=O)/C=C\C(=O)[O-])cc2s1 ZINC000031769037 202209530 /nfs/dbraw/zinc/20/95/30/202209530.db2.gz RCIBCMBUDNJYMY-WAYWQWQTSA-N -1 0 336.438 3.624 40 0 EHABRM COc1cc2[n-]c(=S)n(Cc3cccs3)c(=O)c2cc1OC ZINC000239439290 201152786 /nfs/dbraw/zinc/15/27/86/201152786.db2.gz ZRWKFFVUTWCLGQ-UHFFFAOYSA-N -1 0 334.422 3.598 40 0 EHABRM CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc2ccccc2c1)C(=O)[O-] ZINC000002569509 201358743 /nfs/dbraw/zinc/35/87/43/201358743.db2.gz WTGCDTYRZPRKIL-INIZCTEOSA-N -1 0 329.396 3.702 40 0 EHABRM COc1ccc([C@](O)(c2ccccc2)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000001684997 201517634 /nfs/dbraw/zinc/51/76/34/201517634.db2.gz DYDHQIXWQNPYFM-IFMALSPDSA-N -1 0 348.398 3.800 40 0 EHABRM Cc1ccc(S(=O)(=O)[N-]C(=O)OCCCC2CCCCC2)cc1 ZINC000006214429 201676350 /nfs/dbraw/zinc/67/63/50/201676350.db2.gz IECQUSRPXHDTMA-UHFFFAOYSA-N -1 0 339.457 3.770 40 0 EHABRM CCN(CC)c1nc(-c2ccc(OC)cc2C)c(CC(=O)[O-])s1 ZINC000095097172 203713032 /nfs/dbraw/zinc/71/30/32/203713032.db2.gz ZFTYFJNUKRUECF-UHFFFAOYSA-N -1 0 334.441 3.600 40 0 EHABRM CCOCCCn1c(CCCCC(=O)[O-])nc2ccc(Cl)cc21 ZINC000095095718 203713359 /nfs/dbraw/zinc/71/33/59/203713359.db2.gz FUKZBXIKXHMBGP-UHFFFAOYSA-N -1 0 338.835 3.914 40 0 EHABRM O=C([O-])c1c(Br)nc2ccc(F)cc2c1C(F)(F)F ZINC000096171848 203850883 /nfs/dbraw/zinc/85/08/83/203850883.db2.gz ROOYRDULZCHVDK-UHFFFAOYSA-N -1 0 338.054 3.853 40 0 EHABRM O=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)cc3)c[n-]n21 ZINC000100715906 206254194 /nfs/dbraw/zinc/25/41/94/206254194.db2.gz QREJYNHOWPZSSW-UHFFFAOYSA-N -1 0 335.794 3.934 40 0 EHABRM O=C([O-])[C@@H](Cc1cccc(Br)c1)OCc1ccccc1 ZINC000225064905 564044641 /nfs/dbraw/zinc/04/46/41/564044641.db2.gz CEEPHJOPGWUGHW-OAHLLOKOSA-N -1 0 335.197 3.662 40 0 EHABRM O=C([O-])[C@@H](c1ccccc1)[P@@](=O)(c1ccccc1)N1CCCCC1 ZINC000001717470 563406403 /nfs/dbraw/zinc/40/64/03/563406403.db2.gz VEYQEIWUIYVONO-KOSHJBKYSA-N -1 0 343.363 3.902 40 0 EHABRM CC(C)(C)OC(=O)N1C[C@@H](c2ccc3ccccc3c2)[C@H](C(=O)[O-])C1 ZINC000004241651 563498496 /nfs/dbraw/zinc/49/84/96/563498496.db2.gz KIPDUNKQDUZDQD-DLBZAZTESA-N -1 0 341.407 3.875 40 0 EHABRM Cc1nnc(SCc2cc(=O)n(-c3ccc(C)c(C)c3)[n-]2)s1 ZINC000009937163 563645248 /nfs/dbraw/zinc/64/52/48/563645248.db2.gz GLXUXSSIEASJLL-UHFFFAOYSA-N -1 0 332.454 3.647 40 0 EHABRM C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013708776 563713672 /nfs/dbraw/zinc/71/36/72/563713672.db2.gz JMTNJZPVPLMNTR-CYBMUJFWSA-N -1 0 335.359 3.944 40 0 EHABRM O=C([O-])/C(Cl)=C(\Cl)C(=O)Nc1cc(Cl)ccc1Cl ZINC000016952966 563826764 /nfs/dbraw/zinc/82/67/64/563826764.db2.gz AYLZVZJZLTYINV-BQYQJAHWSA-N -1 0 328.966 3.706 40 0 EHABRM COc1cc(C)ccc1S(=O)(=O)[N-]c1ccc(C)c(Cl)c1 ZINC000054363353 563932916 /nfs/dbraw/zinc/93/29/16/563932916.db2.gz DQUZGZDCRCRSPN-UHFFFAOYSA-N -1 0 325.817 3.766 40 0 EHABRM CCCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O ZINC000006654808 563993181 /nfs/dbraw/zinc/99/31/81/563993181.db2.gz IDWCDTQJRYKEEO-YRNVUSSQSA-N -1 0 327.789 3.501 40 0 EHABRM CCCOc1ccc(/C=C(/Sc2nnc(CC)o2)C(=O)[O-])cc1 ZINC000007603414 563994703 /nfs/dbraw/zinc/99/47/03/563994703.db2.gz JISCLAXEDBKESR-JLHYYAGUSA-N -1 0 334.397 3.639 40 0 EHABRM Cc1nn(C)c2nc3c(c(C(=O)[O-])c12)CC/C3=C\c1cccs1 ZINC000248045806 563995065 /nfs/dbraw/zinc/99/50/65/563995065.db2.gz VIZPUJMYMKTOLW-CSKARUKUSA-N -1 0 325.393 3.523 40 0 EHABRM O=C([O-])c1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3)n2)o1 ZINC000004434749 564005154 /nfs/dbraw/zinc/00/51/54/564005154.db2.gz CHAUOWLIDFEPDM-UHFFFAOYSA-N -1 0 335.772 3.709 40 0 EHABRM Cc1ccc(-c2ccccc2NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])o1 ZINC000006576914 564006560 /nfs/dbraw/zinc/00/65/60/564006560.db2.gz ZJSKTJDQFHRUOK-DECQCQTCSA-N -1 0 337.375 3.716 40 0 EHABRM O=C([O-])c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 ZINC000008730837 564013710 /nfs/dbraw/zinc/01/37/10/564013710.db2.gz FSSFYPADEPFOOY-UHFFFAOYSA-N -1 0 334.162 3.939 40 0 EHABRM O=C([O-])c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1O ZINC000020138667 564025737 /nfs/dbraw/zinc/02/57/37/564025737.db2.gz FZVMHJCQOTURJH-UHFFFAOYSA-N -1 0 326.135 3.650 40 0 EHABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1cc(F)ccc1F)[C@H]2C(=O)[O-] ZINC000004903896 564029012 /nfs/dbraw/zinc/02/90/12/564029012.db2.gz KAEWQPOVWLJIJJ-CJTUPEFNSA-N -1 0 335.350 3.597 40 0 EHABRM CCOc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])cc1 ZINC000005101215 564030350 /nfs/dbraw/zinc/03/03/50/564030350.db2.gz HHQKVUFHCXBCFJ-IDCNUPLLSA-N -1 0 343.423 3.717 40 0 EHABRM COc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)c(C(=O)[O-])c1OC ZINC000006826329 564033560 /nfs/dbraw/zinc/03/35/60/564033560.db2.gz NCDQYJIQSYHARI-UHFFFAOYSA-N -1 0 326.352 3.562 40 0 EHABRM O=C([O-])[C@H](Cc1cccc(Br)c1)OCc1ccccc1 ZINC000225064942 564044653 /nfs/dbraw/zinc/04/46/53/564044653.db2.gz CEEPHJOPGWUGHW-HNNXBMFYSA-N -1 0 335.197 3.662 40 0 EHABRM CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000059417534 564050707 /nfs/dbraw/zinc/05/07/07/564050707.db2.gz ZINXNVKDLGGATG-UHFFFAOYSA-N -1 0 344.417 3.969 40 0 EHABRM Cc1cc(C)cc(CSCC(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000020237975 564128149 /nfs/dbraw/zinc/12/81/49/564128149.db2.gz BNFYMJAEWZVCCQ-UHFFFAOYSA-N -1 0 329.421 3.874 40 0 EHABRM Cc1cc(C)c(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)c1 ZINC000033659908 564128334 /nfs/dbraw/zinc/12/83/34/564128334.db2.gz HMNFRPIBUMNWJB-CXUHLZMHSA-N -1 0 338.363 3.707 40 0 EHABRM COc1ccc([C@@H]2CCCC[C@@H]2SCC(=O)[O-])c(OC)c1OC ZINC000001627042 564130199 /nfs/dbraw/zinc/13/01/99/564130199.db2.gz UIRADFUFODONED-FZMZJTMJSA-N -1 0 340.441 3.556 40 0 EHABRM O=C([O-])COc1ccc(NC(=O)C[C@@H]2C=CCC2)c2ccccc12 ZINC000237958585 602259404 /nfs/dbraw/zinc/25/94/04/602259404.db2.gz PXSROBISDNANES-CYBMUJFWSA-N -1 0 325.364 3.598 40 0 EHABRM CCc1[n-]n2c(nc(-c3ccccn3)cc2=O)c1-c1ccc(F)cc1 ZINC000019521409 202010121 /nfs/dbraw/zinc/01/01/21/202010121.db2.gz ZKAFYBOCPBYLBD-UHFFFAOYSA-N -1 0 334.354 3.865 40 0 EHABRM Cc1cccc2c(C)nc([N-]c3ncc4c(n3)C[C@H](C)CC4=O)nc12 ZINC000020634460 202051327 /nfs/dbraw/zinc/05/13/27/202051327.db2.gz HSABCBNEQFSMOZ-JTQLQIEISA-N -1 0 333.395 3.545 40 0 EHABRM O=S(=O)([O-])c1ccc2[nH]c(-c3ccccc3F)nc3cccc1c32 ZINC000226249219 201037090 /nfs/dbraw/zinc/03/70/90/201037090.db2.gz XLLMTEROZOACDG-UHFFFAOYSA-N -1 0 342.351 3.769 40 0 EHABRM O=C([O-])c1cc2c(nc(-c3ccccc3)nc2N2CCCC2)s1 ZINC000217689326 241267324 /nfs/dbraw/zinc/26/73/24/241267324.db2.gz YWHXZWORYOPRMA-UHFFFAOYSA-N -1 0 325.393 3.657 40 0 EHABRM COc1ccc(-c2nc3cc(C(=O)[O-])ccc3o2)cc1Br ZINC000156894606 205136476 /nfs/dbraw/zinc/13/64/76/205136476.db2.gz YHBUWALWWYSPDB-UHFFFAOYSA-N -1 0 348.152 3.964 40 0 EHABRM Cc1nc2sc3c(c2c(NCCCCCC(=O)[O-])n1)CCCC3 ZINC000004476214 205706932 /nfs/dbraw/zinc/70/69/32/205706932.db2.gz FCIXJCSGBAIWRT-UHFFFAOYSA-N -1 0 333.457 3.935 40 0 EHABRM Cc1ccc(NC(=O)COc2ccc(C(=O)[O-])cc2Cl)cc1C ZINC000013084776 207282934 /nfs/dbraw/zinc/28/29/34/207282934.db2.gz ZINLMKSLKGOCOE-UHFFFAOYSA-N -1 0 333.771 3.673 40 0 EHABRM C[C@H](O)[C@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005275277 257867894 /nfs/dbraw/zinc/86/78/94/257867894.db2.gz JPPQYWISPXWYPP-TVZREWDASA-N -1 0 336.472 3.660 40 0 EHABRM Cc1c(NC(=S)NCCCc2ccccc2)cccc1C(=O)[O-] ZINC000408586356 257895599 /nfs/dbraw/zinc/89/55/99/257895599.db2.gz NVZGEVNSRGBQST-UHFFFAOYSA-N -1 0 328.437 3.612 40 0 EHABRM O=C([O-])c1cn(Cc2cccc(Cl)c2Cl)nc1C(F)(F)F ZINC000408717521 257845557 /nfs/dbraw/zinc/84/55/57/257845557.db2.gz FKUGVHANKXYNDL-UHFFFAOYSA-N -1 0 339.100 3.955 40 0 EHABRM C[C@]12CC[C@@H]3c4ccc(OCC(=O)[O-])cc4CC[C@@H]3[C@@H]1CCC2=O ZINC000006202576 563561060 /nfs/dbraw/zinc/56/10/60/563561060.db2.gz XSDCLHQDGODZPZ-YLAKUSLOSA-N -1 0 328.408 3.575 40 0 in-vitro EHABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(C)C)c1 ZINC000007361047 564015517 /nfs/dbraw/zinc/01/55/17/564015517.db2.gz PDRLBQCUFOPQTQ-UHFFFAOYSA-N -1 0 335.425 3.628 40 0 EHABRM CCn1c(SCCCOc2ccc(C(=O)[O-])cc2)nnc1C(C)C ZINC000008731773 564016465 /nfs/dbraw/zinc/01/64/65/564016465.db2.gz NTYCCDTYXTWFCP-UHFFFAOYSA-N -1 0 349.456 3.681 40 0 EHABRM CC(=O)c1c([O-])cc(C)n(-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000016769672 564113144 /nfs/dbraw/zinc/11/31/44/564113144.db2.gz IDJYHKMWXDZCNU-UHFFFAOYSA-N -1 0 335.359 3.846 40 0 EHABRM 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