smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1[O-] ZINC000409209804 564011085 /nfs/dbraw/zinc/01/10/85/564011085.db2.gz JCQIMWQAQJFNPM-GIJQJNRQSA-N -1 1 334.213 4.531 40 30 EJEBMM COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1[O-] ZINC000008367810 564127292 /nfs/dbraw/zinc/12/72/92/564127292.db2.gz ZYRILMGTPPWASS-GIJQJNRQSA-N -1 1 334.213 4.531 40 30 EJEBMM C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2ccc([O-])cc2)c(OC)cc1O ZINC000038342864 213208155 /nfs/dbraw/zinc/20/81/55/213208155.db2.gz SWPKMTGYQGHLJS-DNGMOHDESA-N -1 1 338.403 4.682 40 30 biogenic,in-vitro EJEBMM CCCCCCCCOc1cc2cc(=O)oc3cc([O-])cc(o1)c23 ZINC000001708676 520041505 /nfs/dbraw/zinc/04/15/05/520041505.db2.gz FRRPOBZIJHMHEG-UHFFFAOYSA-N -1 1 330.380 4.984 40 30 EJEBMM Cc1ccc(COc2ccc(C([O-])=CC(=O)C(F)(F)F)cc2)cc1 ZINC000408702609 563588899 /nfs/dbraw/zinc/58/88/99/563588899.db2.gz LHBMGJPTKPVIMZ-YVLHZVERSA-N -1 1 336.309 4.761 40 30 EJEBMM O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2cc(Cl)ccc2[O-])o1 ZINC000016450636 563812075 /nfs/dbraw/zinc/81/20/75/563812075.db2.gz UJNDGTMWJIFENZ-VXLYETTFSA-N -1 1 342.738 4.964 40 30 EJEBMM COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1[O-] ZINC000005362648 563528406 /nfs/dbraw/zinc/52/84/06/563528406.db2.gz PRNRYNVURDTXCI-GIJQJNRQSA-N -1 1 334.213 4.531 40 30 EJEBMM COc1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2[O-])cc1 ZINC000016226430 563806085 /nfs/dbraw/zinc/80/60/85/563806085.db2.gz YONGVPUNQZEESN-NDENLUEZSA-N -1 1 326.783 4.596 40 30 EJEBMM CN(C)c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2[O-])cc1 ZINC000408859065 564007750 /nfs/dbraw/zinc/00/77/50/564007750.db2.gz VSJOVODIOPTIRO-BKUYFWCQSA-N -1 1 339.826 4.653 40 30 EJEBMM CCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000100503173 219100579 /nfs/dbraw/zinc/10/05/79/219100579.db2.gz NWAPURMDWDNZET-NTCAYCPXSA-N -1 1 335.494 4.525 40 30 EJEBMM COc1cc(Cl)cc(/C=N/c2sc3c(c2C#N)CCCC3)c1[O-] ZINC000102124451 219187144 /nfs/dbraw/zinc/18/71/44/219187144.db2.gz TULZPOYSZDDDQQ-AWQFTUOYSA-N -1 1 346.839 4.617 40 30 EJEBMM CCCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000017014846 563828551 /nfs/dbraw/zinc/82/85/51/563828551.db2.gz KHNIKCNDILKBAA-VUYRMCIOSA-N -1 1 338.455 4.530 40 30 EJEBMM CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1[O-] ZINC000006958588 564126349 /nfs/dbraw/zinc/12/63/49/564126349.db2.gz KSYLBFHBADIMET-VXLYETTFSA-N -1 1 348.240 4.921 40 30 EJEBMM [O-]c1ccc(Br)cc1/N=C/c1c(O)ccc2ccccc12 ZINC000100370891 219097347 /nfs/dbraw/zinc/09/73/47/219097347.db2.gz YZENCXVFKUORRQ-VXLYETTFSA-N -1 1 342.192 4.764 40 30 EJEBMM CC(C)(C)C1CCC(CC2=C([O-])C(=O)c3ccccc3C2=O)CC1 ZINC000100871160 219109909 /nfs/dbraw/zinc/10/99/09/219109909.db2.gz NEGDTWQGGLJCTL-UHFFFAOYSA-N -1 1 326.436 4.964 40 30 EJEBMM CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1[O-] ZINC000113858684 564019741 /nfs/dbraw/zinc/01/97/41/564019741.db2.gz ZMMDPYLKBHWULO-YBFXNURJSA-N -1 1 348.240 4.866 40 30 EJEBMM CCCCCCc1cc(/C(Cc2ccccc2)=N/[O-])c(O)cc1O ZINC000005418465 563531944 /nfs/dbraw/zinc/53/19/44/563531944.db2.gz XBBWUZGBPJTJCA-DYTRJAOYSA-N -1 1 327.424 4.642 40 30 EJEBMM Cc1cc(Cl)c([O-])c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1 ZINC000005959480 563556201 /nfs/dbraw/zinc/55/62/01/563556201.db2.gz IEZYDLSXVZQTHB-KEBDBYFISA-N -1 1 330.815 4.699 40 30 EJEBMM CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1[O-] ZINC000006958595 564126345 /nfs/dbraw/zinc/12/63/45/564126345.db2.gz XNBXHIPCONKLOT-VXLYETTFSA-N -1 1 348.240 4.921 40 30 EJEBMM CCCCCCOc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1 ZINC000100925826 219111946 /nfs/dbraw/zinc/11/19/46/219111946.db2.gz IZYXGPGKRDKQJP-XUTLUUPISA-N -1 1 327.424 4.772 40 30 EJEBMM COc1ccc(/C=C(/C(=O)c2ccc([O-])cc2)c2ccccc2)cc1 ZINC000004963818 210341779 /nfs/dbraw/zinc/34/17/79/210341779.db2.gz ZFODNKVBRIMZOB-RCCKNPSSSA-N -1 1 330.383 4.824 40 30 EJEBMM O=C(C1=C(O)C(=Cc2ccc([O-])c(Cl)c2)CCC1)C(F)(F)F ZINC000408562934 257896506 /nfs/dbraw/zinc/89/65/06/257896506.db2.gz GSYCKEUNPXJXOA-NHZNEZGNSA-N -1 1 332.705 4.556 40 30 EJEBMM C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000005729912 564024402 /nfs/dbraw/zinc/02/44/02/564024402.db2.gz QCNRXFJRRHMWBS-AWEZNQCLSA-N -1 1 337.448 4.934 40 30 EJEBMM Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccc(Cl)cc1[O-] ZINC000108253030 564130005 /nfs/dbraw/zinc/13/00/05/564130005.db2.gz TWELHZDZSTWEOC-NHDPSOOVSA-N -1 1 332.806 4.844 40 30 EJEBMM CCCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000102446235 219203517 /nfs/dbraw/zinc/20/35/17/219203517.db2.gz AHKJWXZAVWNLNJ-DTQAZKPQSA-N -1 1 349.521 4.915 40 30 EJEBMM CCCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000031667494 519948804 /nfs/dbraw/zinc/94/88/04/519948804.db2.gz KHNIKCNDILKBAA-PYBTYBIFSA-N -1 1 338.455 4.530 40 30 EJEBMM CCCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000017379131 519949509 /nfs/dbraw/zinc/94/95/09/519949509.db2.gz KHNIKCNDILKBAA-IVUDTHCKSA-N -1 1 338.455 4.530 40 30 EJEBMM C=CCn1c(=S)[n-]nc1CSCc1ccc(Cl)c(Cl)c1 ZINC000005817013 563991788 /nfs/dbraw/zinc/99/17/88/563991788.db2.gz MDBDWYRAOBOBDN-UHFFFAOYSA-N -1 1 346.308 4.867 40 30 EJEBMM COc1cc(N2CCCCC2)ccc1/C=N\c1ccc(Cl)cc1[O-] ZINC000409245313 564011296 /nfs/dbraw/zinc/01/12/96/564011296.db2.gz QSFPYMQUQOBJRA-BKUYFWCQSA-N -1 1 344.842 4.795 40 30 EJEBMM C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000005729987 519165766 /nfs/dbraw/zinc/16/57/66/519165766.db2.gz QCNRXFJRRHMWBS-CQSZACIVSA-N -1 1 337.448 4.934 40 30 EJEBMM CCCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000031667497 519948358 /nfs/dbraw/zinc/94/83/58/519948358.db2.gz KHNIKCNDILKBAA-DFCWUNANSA-N -1 1 338.455 4.530 40 30 EJEBMM CCN(CC)c1ccc(/C=N/c2cc(Cl)ccc2[O-])c(OC)c1 ZINC000005311725 563526114 /nfs/dbraw/zinc/52/61/14/563526114.db2.gz QSNYONNAMUYXOB-UDWIEESQSA-N -1 1 332.831 4.651 40 30 EJEBMM CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1[O-] ZINC000006958619 563993900 /nfs/dbraw/zinc/99/39/00/563993900.db2.gz BVCKYUYJOKBOTJ-VCHYOVAHSA-N -1 1 334.213 4.612 40 30 EJEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1-c1ccccn1 ZINC000409236495 564011240 /nfs/dbraw/zinc/01/12/40/564011240.db2.gz SINIGMVZRSUBRS-NHDPSOOVSA-N -1 1 325.799 4.599 40 30 EJEBMM CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1[O-] ZINC000006958602 564126352 /nfs/dbraw/zinc/12/63/52/564126352.db2.gz PEIZBOUGSQMVMQ-VCHYOVAHSA-N -1 1 334.213 4.612 40 30 EJEBMM COc1ccc(/C=C(\C(=O)c2ccc([O-])cc2)c2ccccc2)cc1 ZINC000017421645 563844520 /nfs/dbraw/zinc/84/45/20/563844520.db2.gz ZFODNKVBRIMZOB-QNGOZBTKSA-N -1 1 330.383 4.824 40 30 EJEBMM O=[N+]([O-])c1ccccc1-c1ccc(C=Nc2cc(Cl)ccc2[O-])o1 ZINC000257345416 563970831 /nfs/dbraw/zinc/97/08/31/563970831.db2.gz UJNDGTMWJIFENZ-UHFFFAOYSA-N -1 1 342.738 4.964 40 30 EJEBMM Cc1cc(Br)c([O-])c(/C=N/C23CC4CC(CC(C4)C2)C3)c1 ZINC000006500559 564014885 /nfs/dbraw/zinc/01/48/85/564014885.db2.gz TYROFMCHRQNZHQ-KEBDBYFISA-N -1 1 348.284 4.851 40 30 EJEBMM CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1[O-] ZINC000006958607 563993881 /nfs/dbraw/zinc/99/38/81/563993881.db2.gz BPOJZYPDMNDATP-VXLYETTFSA-N -1 1 348.240 4.921 40 30 EJEBMM CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1[O-] ZINC000006958610 563993896 /nfs/dbraw/zinc/99/38/96/563993896.db2.gz GQLDTYVYXKAFNS-VXLYETTFSA-N -1 1 348.240 4.921 40 30 EJEBMM C=CCc1ccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1[O-] ZINC000008036192 564072217 /nfs/dbraw/zinc/07/22/17/564072217.db2.gz PAYLPGVHDXRZON-ONNFQVAWSA-N -1 1 332.359 4.748 40 30 EJEBMM COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1[O-] ZINC000409210477 564011072 /nfs/dbraw/zinc/01/10/72/564011072.db2.gz JARVGSJTBANYTA-GIJQJNRQSA-N -1 1 334.213 4.531 40 30 EJEBMM O=[N+]([O-])c1ccccc1-c1ccc(/C=N\c2cc(Cl)ccc2[O-])o1 ZINC000100933838 219112272 /nfs/dbraw/zinc/11/22/72/219112272.db2.gz UJNDGTMWJIFENZ-GRSHGNNSSA-N -1 1 342.738 4.964 40 30 EJEBMM C=CCc1cc(/C=N\c2ccc(Cl)cc2[O-])cc(OCC)c1O ZINC000408853080 257887574 /nfs/dbraw/zinc/88/75/74/257887574.db2.gz YLUXHIIJYYODSO-JAIQZWGSSA-N -1 1 331.799 4.629 40 30 EJEBMM COc1c(/C=C/C(=O)c2ccc([O-])cc2)ccc(O)c1CC=C(C)C ZINC000014819151 521774451 /nfs/dbraw/zinc/77/44/51/521774451.db2.gz WBDNTJSRHDSPSR-KPKJPENVSA-N -1 1 338.403 4.511 40 30 biogenic,in-vitro EJEBMM CCCCCCCCOc1ccc(Br)cc1/C=N\[O-] ZINC000408540532 563446262 /nfs/dbraw/zinc/44/62/62/563446262.db2.gz SXNYACRFBLQFCF-ATVHPVEESA-N -1 1 328.250 4.997 40 30 EJEBMM O=C(C1=C(O)C(=Cc2ccc([O-])c(Cl)c2)CCCC1)C(F)(F)F ZINC000408564389 563480309 /nfs/dbraw/zinc/48/03/09/563480309.db2.gz ZXTUKWVDOMIJKY-XGQUATGFSA-N -1 1 346.732 4.947 40 30 EJEBMM