smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(-c2ccc(N3CCC[C@]4(CCN4Cc4cccc(F)c4)C3)nn2)cc1 ZINC001164994072 722208035 /nfs/dbraw/zinc/20/80/35/722208035.db2.gz FHSQQRYXTLTDLP-DEOSSOPVSA-N 0 1 433.487 4.436 20 5 IIBDMN Cc1cc(Cl)nc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c1[N+](=O)[O-] ZINC001164904803 721696992 /nfs/dbraw/zinc/69/69/92/721696992.db2.gz GOWQRDKAUITDKL-IBGZPJMESA-N 0 1 437.878 4.084 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2nc(C)cc(Cl)c2[N+](=O)[O-])CC1 ZINC001165023454 721839857 /nfs/dbraw/zinc/83/98/57/721839857.db2.gz YGKDIVRVHNFYMN-UHFFFAOYSA-N 0 1 434.924 4.070 20 5 IIBDMN O=[N+]([O-])c1ccc(-c2ccc(N3CCC[C@@]4(CCN4Cc4cccc(F)c4)C3)nn2)cc1 ZINC001164994073 722207656 /nfs/dbraw/zinc/20/76/56/722207656.db2.gz FHSQQRYXTLTDLP-XMMPIXPASA-N 0 1 433.487 4.436 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])[C@@H]2C ZINC001164861012 721021337 /nfs/dbraw/zinc/02/13/37/721021337.db2.gz MQOPFZUIJNFZPX-CQSZACIVSA-N 0 1 428.924 4.414 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4ncc([N+](=O)[O-])c5ccccc54)CC3)C2)cc1 ZINC001164940878 721925509 /nfs/dbraw/zinc/92/55/09/721925509.db2.gz VQQAYNNGUNZEHJ-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)[C@H]2C ZINC001164860460 721004946 /nfs/dbraw/zinc/00/49/46/721004946.db2.gz OJKNWKLYBQVWLQ-AWEZNQCLSA-N 0 1 428.924 4.414 20 5 IIBDMN CC(C)CN1CCN(C(F)(F)c2cc(-c3cccc([N+](=O)[O-])c3)nnc2Cl)CC1 ZINC001164661233 719340749 /nfs/dbraw/zinc/34/07/49/719340749.db2.gz JUPGMPVMMSBXNZ-UHFFFAOYSA-N 0 1 425.867 4.028 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2nc3ccccc3cc2[N+](=O)[O-])CC1 ZINC001165020410 721842663 /nfs/dbraw/zinc/84/26/63/721842663.db2.gz DFZGPJAZLHRIJQ-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)cc(C)c4[N+](=O)[O-])CC3)C2)cc1 ZINC001164940580 721924251 /nfs/dbraw/zinc/92/42/51/721924251.db2.gz UFXBNGWJBJJHKG-UHFFFAOYSA-N 0 1 430.936 4.131 20 5 IIBDMN O=C([O-])[C@H](Cc1ccccc1[N+](=O)[O-])[NH2+]Cc1ccc(-c2cccc(Br)c2)o1 ZINC000426806388 1126091491 /nfs/dbraw/zinc/09/14/91/1126091491.db2.gz BURFRJUTJXQLJC-KRWDZBQOSA-N 0 1 445.269 4.403 20 5 IIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4cccnc4c3n2)[C@@H]2CCCO[C@@H]12 ZINC001164804541 721539687 /nfs/dbraw/zinc/53/96/87/721539687.db2.gz KEZLPEIHUHCXKO-XLGIIRLISA-N 0 1 425.536 4.046 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)c(C)cc4[N+](=O)[O-])CC3)C2)cc1 ZINC001164938985 721924566 /nfs/dbraw/zinc/92/45/66/721924566.db2.gz FZBCNJITVLTREM-UHFFFAOYSA-N 0 1 430.936 4.131 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc5cccc([N+](=O)[O-])c5n4)CC3)C2)cc1 ZINC001164939868 721925123 /nfs/dbraw/zinc/92/51/23/721925123.db2.gz OQVATEMIPKNHOJ-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)[C@@H]2C ZINC001164860465 721005935 /nfs/dbraw/zinc/00/59/35/721005935.db2.gz OJKNWKLYBQVWLQ-CQSZACIVSA-N 0 1 428.924 4.414 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)[C@@H]2C ZINC001164858016 720972188 /nfs/dbraw/zinc/97/21/88/720972188.db2.gz GGPVBQKWVCYCOU-CQSZACIVSA-N 0 1 428.924 4.414 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])[C@H]2C ZINC001164861608 720953697 /nfs/dbraw/zinc/95/36/97/720953697.db2.gz TVCRMTDSLYQKIM-AWEZNQCLSA-N 0 1 428.924 4.414 20 5 IIBDMN C[C@](CO)(Cc1ccc(Br)cc1)NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001620623689 1126241160 /nfs/dbraw/zinc/24/11/60/1126241160.db2.gz DWLAQVPVGFHFPO-HXUWFJFHSA-N 0 1 446.301 4.096 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ncc([N+](=O)[O-])c3ccccc32)CC1 ZINC001165023485 721840201 /nfs/dbraw/zinc/84/02/01/721840201.db2.gz ZNCQJAHORPGECI-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc5c(cccc5[N+](=O)[O-])n4)CC3)C2)cc1 ZINC001164939369 721925807 /nfs/dbraw/zinc/92/58/07/721925807.db2.gz KLTFKURBOBUIPQ-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN O=[N+]([O-])c1ccccc1-c1ccc(N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)nn1 ZINC001164995611 722209895 /nfs/dbraw/zinc/20/98/95/722209895.db2.gz OORPVHNQHANXCR-DEOSSOPVSA-N 0 1 433.487 4.436 20 5 IIBDMN Cc1cc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc2ccc([N+](=O)[O-])cc12 ZINC001164695734 719888803 /nfs/dbraw/zinc/88/88/03/719888803.db2.gz UDCFWXMOYISBME-UHFFFAOYSA-N 0 1 438.553 4.384 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])[C@H]2C ZINC001164861011 721020867 /nfs/dbraw/zinc/02/08/67/721020867.db2.gz MQOPFZUIJNFZPX-AWEZNQCLSA-N 0 1 428.924 4.414 20 5 IIBDMN Clc1ccc2ccc3ccc(N4CCc5ncc(CN6CCCC6)n5CC4)nc3c2n1 ZINC001164728842 720567651 /nfs/dbraw/zinc/56/76/51/720567651.db2.gz NELTWXWKAPRNMH-UHFFFAOYSA-N 0 1 432.959 4.291 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])[C@@H]2C ZINC001164861625 720954394 /nfs/dbraw/zinc/95/43/94/720954394.db2.gz TVCRMTDSLYQKIM-CQSZACIVSA-N 0 1 428.924 4.414 20 5 IIBDMN Cc1cc([N+](=O)[O-])c(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1Cl ZINC001164908517 721697915 /nfs/dbraw/zinc/69/79/15/721697915.db2.gz ZUQKUOBWLSKIQE-IBGZPJMESA-N 0 1 437.878 4.084 20 5 IIBDMN CCc1cc(N2CCn3c(CN(C)C(C)C)cnc3[C@H]2C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164863125 721010690 /nfs/dbraw/zinc/01/06/90/721010690.db2.gz TYVIUSMUSUAVBR-QGZVFWFLSA-N 0 1 449.559 4.232 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2nccc3cc([N+](=O)[O-])ccc32)CC1 ZINC001165031214 721845150 /nfs/dbraw/zinc/84/51/50/721845150.db2.gz YIFNDTHIIFSFDY-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4nccc5cc([N+](=O)[O-])ccc54)CC3)C2)cc1 ZINC001164945790 721933044 /nfs/dbraw/zinc/93/30/44/721933044.db2.gz WZBKPODUBFGAKQ-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN Cc1nc(CN2CCCC23CCN(c2nc(Cl)nc(Cl)c2[N+](=O)[O-])CC3)cs1 ZINC001164692798 719806345 /nfs/dbraw/zinc/80/63/45/719806345.db2.gz MWRSFGVTAIKTLN-UHFFFAOYSA-N 0 1 443.360 4.092 20 5 IIBDMN Cc1cc(Cl)nc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1[N+](=O)[O-] ZINC001164904808 721696411 /nfs/dbraw/zinc/69/64/11/721696411.db2.gz GOWQRDKAUITDKL-LJQANCHMSA-N 0 1 437.878 4.084 20 5 IIBDMN O=C([O-])[C@H](Cc1ccccc1[N+](=O)[O-])[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000426810198 1126091781 /nfs/dbraw/zinc/09/17/81/1126091781.db2.gz IJHLUZOURXDKLZ-KRWDZBQOSA-N 0 1 445.269 4.403 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)[C@H]2C ZINC001164862422 721021180 /nfs/dbraw/zinc/02/11/80/721021180.db2.gz QGXQBZBAJAUMDG-INIZCTEOSA-N 0 1 438.507 4.414 20 5 IIBDMN Cc1cc([N+](=O)[O-])c(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1Cl ZINC001164908518 721698260 /nfs/dbraw/zinc/69/82/60/721698260.db2.gz ZUQKUOBWLSKIQE-LJQANCHMSA-N 0 1 437.878 4.084 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc3c(cccc3[N+](=O)[O-])n2)CC1 ZINC001165022406 721840742 /nfs/dbraw/zinc/84/07/42/721840742.db2.gz SFPLYUCLZGWTOL-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4cccnc4c3n2)[C@H]2CCCO[C@@H]12 ZINC001164804540 721540119 /nfs/dbraw/zinc/54/01/19/721540119.db2.gz KEZLPEIHUHCXKO-VVZHRXSXSA-N 0 1 425.536 4.046 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4nccc5ccc([N+](=O)[O-])cc54)CC3)C2)cc1 ZINC001164939430 721929723 /nfs/dbraw/zinc/92/97/23/721929723.db2.gz LBSPVQHPMPLZKR-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN CC(C)CN1CCN(C(F)(F)c2cc(-c3ccc([N+](=O)[O-])cc3)nnc2Cl)CC1 ZINC001164662758 719340838 /nfs/dbraw/zinc/34/08/38/719340838.db2.gz RLYOKKVDUYRZFL-UHFFFAOYSA-N 0 1 425.867 4.028 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc3ccc([N+](=O)[O-])cc3n2)CC1 ZINC001165020243 721840083 /nfs/dbraw/zinc/84/00/83/721840083.db2.gz GNWIOPAIYXHYRK-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CCN(C3CCCC3)CC2)c(Cl)nn1 ZINC001165033263 721862484 /nfs/dbraw/zinc/86/24/84/721862484.db2.gz IPDRRVPNGARDER-UHFFFAOYSA-N 0 1 437.878 4.315 20 5 IIBDMN Cc1nc(CN2CCCC23CCN(c2ccc([N+](=O)[O-])c(OC(C)C)n2)CC3)cs1 ZINC001164692716 719814360 /nfs/dbraw/zinc/81/43/60/719814360.db2.gz RJNZYHYLDKXUEZ-UHFFFAOYSA-N 0 1 431.562 4.177 20 5 IIBDMN CCc1cc(N2CCn3c(CN(C)C(C)C)cnc3[C@@H]2C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164863122 721010877 /nfs/dbraw/zinc/01/08/77/721010877.db2.gz TYVIUSMUSUAVBR-KRWDZBQOSA-N 0 1 449.559 4.232 20 5 IIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4cccnc4c3n2)[C@H]2CCCO[C@H]12 ZINC001164804538 721539920 /nfs/dbraw/zinc/53/99/20/721539920.db2.gz KEZLPEIHUHCXKO-VRUMLPLGSA-N 0 1 425.536 4.046 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2nc(Cl)c(C)cc2[N+](=O)[O-])CC1 ZINC001165022372 721840018 /nfs/dbraw/zinc/84/00/18/721840018.db2.gz RQNGVDXGFOTKAX-UHFFFAOYSA-N 0 1 434.924 4.070 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)[C@@H]2C ZINC001164862426 721020649 /nfs/dbraw/zinc/02/06/49/721020649.db2.gz QGXQBZBAJAUMDG-MRXNPFEDSA-N 0 1 438.507 4.414 20 5 IIBDMN Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)n1 ZINC001164905615 721698129 /nfs/dbraw/zinc/69/81/29/721698129.db2.gz KEUVTWCJCKYRIU-LJQANCHMSA-N 0 1 437.878 4.084 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc5ccc([N+](=O)[O-])cc5n4)CC3)C2)cc1 ZINC001164938899 721924342 /nfs/dbraw/zinc/92/43/42/721924342.db2.gz AGWQZIBMAIAYBA-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN O=[N+]([O-])c1ccccc1-c1ccc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)nn1 ZINC001164995613 722209930 /nfs/dbraw/zinc/20/99/30/722209930.db2.gz OORPVHNQHANXCR-XMMPIXPASA-N 0 1 433.487 4.436 20 5 IIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4cccnc4c3n2)[C@@H]2CCCO[C@H]12 ZINC001164804537 721540130 /nfs/dbraw/zinc/54/01/30/721540130.db2.gz KEZLPEIHUHCXKO-DRLORSAXSA-N 0 1 425.536 4.046 20 5 IIBDMN Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)n1 ZINC001164905613 721698598 /nfs/dbraw/zinc/69/85/98/721698598.db2.gz KEUVTWCJCKYRIU-IBGZPJMESA-N 0 1 437.878 4.084 20 5 IIBDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)[C@H]2C ZINC001164858014 720972345 /nfs/dbraw/zinc/97/23/45/720972345.db2.gz GGPVBQKWVCYCOU-AWEZNQCLSA-N 0 1 428.924 4.414 20 5 IIBDMN O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CCN(C4CCCC4)CC3)c(Cl)nn2)cc1 ZINC001165033411 721862422 /nfs/dbraw/zinc/86/24/22/721862422.db2.gz NKFLCDHMAXZVIH-UHFFFAOYSA-N 0 1 437.878 4.315 20 5 IIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc3cccc([N+](=O)[O-])c3n2)CC1 ZINC001165020421 721840883 /nfs/dbraw/zinc/84/08/83/721840883.db2.gz ITIQIKDUNVMXOH-UHFFFAOYSA-N 0 1 436.512 4.261 20 5 IIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc5ccccc5cc4[N+](=O)[O-])CC3)C2)cc1 ZINC001164938663 721928874 /nfs/dbraw/zinc/92/88/74/721928874.db2.gz DEERCCUJFWSAQJ-UHFFFAOYSA-N 0 1 432.524 4.323 20 5 IIBDMN C[C@@](CO)(Cc1ccc(Br)cc1)NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001620623688 1126241232 /nfs/dbraw/zinc/24/12/32/1126241232.db2.gz DWLAQVPVGFHFPO-FQEVSTJZSA-N 0 1 446.301 4.096 20 5 IIBDMN