smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C[C@@H](c2cccc(Cl)c2)C([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1 ZINC000013521540 562991375 /nfs/dbraw/zinc/99/13/75/562991375.db2.gz AKDGPEOCWXIAPX-WWNPGLIZSA-N 0 3 437.883 4.343 1 5 IIBFHN O=[N+]([O-])c1cccc(OCc2nc3c(cccc3OCCCNCc3cccnc3)o2)c1 ZINC000064532165 563154965 /nfs/dbraw/zinc/15/49/65/563154965.db2.gz JYCZWBBLXIQIRT-UHFFFAOYSA-N 0 3 434.452 4.269 1 5 IIBFHN Cc1ccc([N+](=O)[O-])c(N2CCN(CCNc3ccnc4cc(Cl)ccc43)CC2)c1 ZINC000064550101 563155866 /nfs/dbraw/zinc/15/58/66/563155866.db2.gz PPQZSCGKTPKXQD-UHFFFAOYSA-N 0 3 425.920 4.339 1 5 IIBFHN CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21 ZINC000006717470 562948196 /nfs/dbraw/zinc/94/81/96/562948196.db2.gz FWCCAIJRQHYBFE-UHFFFAOYSA-N 0 3 449.555 4.210 1 5 IIBFHN CCCCn1c(=O)c2ccc(NCCN(C)C)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000045484186 563134241 /nfs/dbraw/zinc/13/42/41/563134241.db2.gz IFGUVRNUDALBOV-UHFFFAOYSA-N 0 3 432.524 4.205 1 5 IIBFHN O=[N+]([O-])c1ccccc1N1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000064559132 563155944 /nfs/dbraw/zinc/15/59/44/563155944.db2.gz ZISQXFRQGSYGQN-UHFFFAOYSA-N 0 3 425.920 4.421 1 5 IIBFHN CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1 ZINC000095574885 563185443 /nfs/dbraw/zinc/18/54/43/563185443.db2.gz DMPNZWATLDPOGT-UHFFFAOYSA-N 0 3 447.369 4.333 1 5 IIBFHN COc1cc2c(C(=O)OCCN(C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000028385431 563054170 /nfs/dbraw/zinc/05/41/70/563054170.db2.gz AZFPIZBTEHDQQX-UHFFFAOYSA-N 0 3 448.475 4.006 1 5 IIBFHN CC(C)(C)c1ccc(C(C)(C)C)c(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c1 ZINC000006040194 562946025 /nfs/dbraw/zinc/94/60/25/562946025.db2.gz FHGZDMHXJUYMNN-CTNGQTDRSA-N 0 3 449.507 4.482 1 5 IIBFHN O=C1[N-]C(=O)c2c1c1c3ccc(C[NH+]4CCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3 ZINC000014945587 563015367 /nfs/dbraw/zinc/01/53/67/563015367.db2.gz LSBFODWZQBUGEH-UHFFFAOYSA-N 0 3 434.499 4.465 1 5 IIBFHN CN(C)CCn1c(=O)c2c3c4ccc(F)cc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000039365320 563099166 /nfs/dbraw/zinc/09/91/66/563099166.db2.gz SCZAVLMLUROKQX-UHFFFAOYSA-N 0 3 431.423 4.189 1 5 IIBFHN COc1cc2c(ccc3c(CC[N+](C)(C)C)c(Br)c([O-])c(OC)c23)cc1O ZINC000103169960 717146182 /nfs/dbraw/zinc/14/61/82/717146182.db2.gz DVUHDMJCZXLZGI-UHFFFAOYSA-O 0 3 435.338 4.433 1 5 IIBFHN O=C1[N-]C(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3 ZINC000014945562 563015322 /nfs/dbraw/zinc/01/53/22/563015322.db2.gz BMOCFBZBVQDGBM-UHFFFAOYSA-N 0 3 448.404 4.435 1 5 IIBFHN CCN(CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C=C([N+](=O)[O-])C(C)(C)O2 ZINC000028705795 563061987 /nfs/dbraw/zinc/06/19/87/563061987.db2.gz FEWGEWRIPSGAMQ-UHFFFAOYSA-N 0 3 437.496 4.489 1 5 IIBFHN CN(C)CCn1c(=O)c2c3c4cc(F)ccc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000058506711 563143804 /nfs/dbraw/zinc/14/38/04/563143804.db2.gz GAZXQZAAZQGUAS-UHFFFAOYSA-N 0 3 431.423 4.189 1 5 IIBFHN COc1cccc([N+](=O)[O-])c1OCCNCCOc1ccccc1OCc1ccccc1 ZINC000064415798 563152886 /nfs/dbraw/zinc/15/28/86/563152886.db2.gz LYVYZEAKTYROJI-UHFFFAOYSA-N 0 3 438.480 4.230 1 5 IIBFHN O=C1C[C@H](c2cccc(Cl)c2)C([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1 ZINC000026497890 563032625 /nfs/dbraw/zinc/03/26/25/563032625.db2.gz AKDGPEOCWXIAPX-MZYLBHOOSA-N 0 3 437.883 4.343 1 5 IIBFHN O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)o1 ZINC000028961937 563070796 /nfs/dbraw/zinc/07/07/96/563070796.db2.gz AYYDKEZKHJTZMR-QHCPKHFHSA-N 0 3 432.480 4.376 1 5 IIBFHN O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)o1 ZINC000028961932 563070809 /nfs/dbraw/zinc/07/08/09/563070809.db2.gz AYYDKEZKHJTZMR-HSZRJFAPSA-N 0 3 432.480 4.376 1 5 IIBFHN O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NCc2cccc3ccccc32)cc1 ZINC000036476047 563095390 /nfs/dbraw/zinc/09/53/90/563095390.db2.gz ZAUDZTWLAQYJHY-DHIUTWEWSA-N 0 3 439.537 4.127 1 5 IIBFHN CCCCn1c(=O)c2cc(NCCN(C)C)ccc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040421771 563102290 /nfs/dbraw/zinc/10/22/90/563102290.db2.gz BKEDARFGTIXHAP-UHFFFAOYSA-N 0 3 432.524 4.205 1 5 IIBFHN COc1cc2c3c(cc4c5c(ccc4c3c1OC)OCO5)N(CCN1CCCCC1)C2=O ZINC000040880588 563109766 /nfs/dbraw/zinc/10/97/66/563109766.db2.gz VLBGOZABSUWQNZ-UHFFFAOYSA-N 0 3 434.492 4.185 1 5 IIBFHN CC(=O)Nc1ccc(-c2nc3c(C(=O)NCCN(C)C)cccc3c3ccccc32)cc1 ZINC000027879090 563047764 /nfs/dbraw/zinc/04/77/64/563047764.db2.gz HXHZMWBGUMFCHQ-UHFFFAOYSA-N 0 3 426.520 4.305 1 5 IIBFHN CCOC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCN(CC)CC)[nH]c4c2c1 ZINC000027548553 563043444 /nfs/dbraw/zinc/04/34/44/563043444.db2.gz KDBYLCAGGWXYOJ-UHFFFAOYSA-N 0 3 439.472 4.456 1 5 IIBFHN O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCNCC4)cc32)c1 ZINC000071296794 563161814 /nfs/dbraw/zinc/16/18/14/563161814.db2.gz UVLXHPUXQLJCPN-UHFFFAOYSA-N 0 3 431.418 4.184 1 5 IIBFHN CN(C)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OC(=O)c3ccccc3)cc21 ZINC000027546424 563043446 /nfs/dbraw/zinc/04/34/46/563043446.db2.gz SXWWHHIGJHJDTB-UHFFFAOYSA-N 0 3 443.463 4.360 1 5 IIBFHN Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1 ZINC000031561759 563083387 /nfs/dbraw/zinc/08/33/87/563083387.db2.gz QMCHYTVPUAJEMM-UHFFFAOYSA-N 0 3 445.567 4.426 1 5 in-man IIBFHN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000003814219 562938480 /nfs/dbraw/zinc/93/84/80/562938480.db2.gz CLCFZEJHDXQFNI-UHFFFAOYSA-N 0 3 427.888 4.147 1 5 IIBFHN