smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCSc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000083851142 205391696 /nfs/dbraw/zinc/39/16/96/205391696.db2.gz NYIQJUUKGKHOSD-UHFFFAOYSA-N 0 3 375.472 1.269 50 5 GDBAHN O=c1oc2ccc([N+](=O)[O-])cc2n1CN1CCC(CN2CCOCC2)CC1 ZINC000048312088 570233458 /nfs/dbraw/zinc/23/34/58/570233458.db2.gz JBJOFCBIYOIHPQ-UHFFFAOYSA-N 0 3 376.413 1.504 50 5 GDBAHN CC(=O)Oc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000101592227 570826792 /nfs/dbraw/zinc/82/67/92/570826792.db2.gz XISGFXBMIADESE-RDJZCZTQSA-N 0 3 395.327 1.813 50 5 GDBAHN CCN1CCN(Cc2ccc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)cc2)CC1 ZINC000058441035 206102350 /nfs/dbraw/zinc/10/23/50/206102350.db2.gz NNLSLBHSCJHUHN-UHFFFAOYSA-N 0 3 399.451 1.533 50 5 GDBAHN O=C1[C@H](N[C@H]2CCCC[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000170089256 570804852 /nfs/dbraw/zinc/80/48/52/570804852.db2.gz FNZBRMAEZIIIOW-OTWHNJEPSA-N 0 3 388.468 1.933 50 5 GDBAHN CCN1CCN(c2ccc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)cc2)CC1 ZINC000012546219 570847596 /nfs/dbraw/zinc/84/75/96/570847596.db2.gz WWZOBXBVXXFPRB-UHFFFAOYSA-N 0 3 385.424 1.537 50 5 GDBAHN COc1ccc([C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000005688209 204145711 /nfs/dbraw/zinc/14/57/11/204145711.db2.gz QDIYRMSNBGBIEN-QGZVFWFLSA-N 0 3 394.453 1.966 50 5 GDBAHN O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000100846227 208382582 /nfs/dbraw/zinc/38/25/82/208382582.db2.gz RJKPZJOBQKDYHJ-WBVHZDCISA-N 0 3 395.327 1.659 50 5 GDBAHN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(C)CC1 ZINC000253420603 209041241 /nfs/dbraw/zinc/04/12/41/209041241.db2.gz NXJPEQYGFIHIPQ-UHFFFAOYSA-N 0 3 377.430 1.094 50 5 GDBAHN COc1cccc([C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)c1 ZINC000012552715 570856664 /nfs/dbraw/zinc/85/66/64/570856664.db2.gz KKPZCSRMOHZUQA-KRWDZBQOSA-N 0 3 394.453 1.966 50 5 GDBAHN CC(=O)Oc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000101592237 570826907 /nfs/dbraw/zinc/82/69/07/570826907.db2.gz XISGFXBMIADESE-NVXWUHKLSA-N 0 3 395.327 1.813 50 5 GDBAHN CN(C)CCN1C(=O)[C@@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000004593831 570621365 /nfs/dbraw/zinc/62/13/65/570621365.db2.gz HESADYAFBYKCOB-LECRGTDLSA-N 0 3 391.427 1.829 50 5 GDBAHN CN(C)C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001778115 206391186 /nfs/dbraw/zinc/39/11/86/206391186.db2.gz HWKCPJUABXNEDS-INIZCTEOSA-N 0 3 379.438 1.713 50 5 GDBAHN O=C1[C@H](N[C@H]2CCCC[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000240412805 570868819 /nfs/dbraw/zinc/86/88/19/570868819.db2.gz FNZBRMAEZIIIOW-IPMKNSEASA-N 0 3 388.468 1.933 50 5 GDBAHN CCN1CCN([C@@H]2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)CC1 ZINC000089977315 211187035 /nfs/dbraw/zinc/18/70/35/211187035.db2.gz KPGSVJLSWOVOIY-QGZVFWFLSA-N 0 3 376.457 1.673 50 5 GDBAHN CN(C)CCN1C(=O)[C@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000004593828 570621379 /nfs/dbraw/zinc/62/13/79/570621379.db2.gz HESADYAFBYKCOB-IDPGXWOASA-N 0 3 391.427 1.829 50 5 GDBAHN O=[N+]([O-])c1cc2[n-][n+]3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4nn3c2c([N+](=O)[O-])c1 ZINC000100844296 211392416 /nfs/dbraw/zinc/39/24/16/211392416.db2.gz KYNAZHJNRHDYLJ-UHFFFAOYSA-N 0 3 389.220 1.187 50 5 GDBAHN O=[N+]([O-])c1cc2n[n+]3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[n-]n3c2c([N+](=O)[O-])c1 ZINC000100844296 211392421 /nfs/dbraw/zinc/39/24/21/211392421.db2.gz KYNAZHJNRHDYLJ-UHFFFAOYSA-N 0 3 389.220 1.187 50 5 GDBAHN O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000103615913 211617740 /nfs/dbraw/zinc/61/77/40/211617740.db2.gz RJKPZJOBQKDYHJ-NVXWUHKLSA-N 0 3 395.327 1.659 50 5 GDBAHN COc1ccc([C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000005688208 570809858 /nfs/dbraw/zinc/80/98/58/570809858.db2.gz QDIYRMSNBGBIEN-KRWDZBQOSA-N 0 3 394.453 1.966 50 5 GDBAHN CC(=O)Oc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000100843064 211391789 /nfs/dbraw/zinc/39/17/89/211391789.db2.gz XISGFXBMIADESE-WBVHZDCISA-N 0 3 395.327 1.813 50 5 GDBAHN CN(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000004593827 570621337 /nfs/dbraw/zinc/62/13/37/570621337.db2.gz HESADYAFBYKCOB-DBAFAGGRSA-N 0 3 391.427 1.829 50 5 GDBAHN CCN1CCN([C@H]2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)CC1 ZINC000089977316 211188280 /nfs/dbraw/zinc/18/82/80/211188280.db2.gz KPGSVJLSWOVOIY-KRWDZBQOSA-N 0 3 376.457 1.673 50 5 GDBAHN CN(C)CCN1C(=O)[C@H]2[C@@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000004593826 209501782 /nfs/dbraw/zinc/50/17/82/209501782.db2.gz HESADYAFBYKCOB-KLOMGHIOSA-N 0 3 391.427 1.829 50 5 GDBAHN COc1cccc([C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)c1 ZINC000012552713 570856706 /nfs/dbraw/zinc/85/67/06/570856706.db2.gz KKPZCSRMOHZUQA-QGZVFWFLSA-N 0 3 394.453 1.966 50 5 GDBAHN O=C1[C@H](N[C@@H]2CCCC[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000240412802 570868723 /nfs/dbraw/zinc/86/87/23/570868723.db2.gz FNZBRMAEZIIIOW-GUDVDZBRSA-N 0 3 388.468 1.933 50 5 GDBAHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)CN1CCCC1 ZINC000008156434 221029124 /nfs/dbraw/zinc/02/91/24/221029124.db2.gz UDIIDIJSTCYEIE-AWEZNQCLSA-N 0 3 399.469 1.215 50 5 GDBAHN O=[N+]([O-])c1c2nonc2c(N2CCN(C3CCCCC3)CC2)cc1NCCO ZINC000004668316 570814721 /nfs/dbraw/zinc/81/47/21/570814721.db2.gz GKBWCYYRSPBQQM-UHFFFAOYSA-N 0 3 390.444 1.990 50 5 GDBAHN O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000103615921 570887319 /nfs/dbraw/zinc/88/73/19/570887319.db2.gz RJKPZJOBQKDYHJ-RDJZCZTQSA-N 0 3 395.327 1.659 50 5 GDBAHN O=C1[C@H](N[C@@H]2CCCC[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000170089249 570804748 /nfs/dbraw/zinc/80/47/48/570804748.db2.gz FNZBRMAEZIIIOW-QRVBRYPASA-N 0 3 388.468 1.933 50 5 GDBAHN CN(C)C[C@@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001778116 212255541 /nfs/dbraw/zinc/25/55/41/212255541.db2.gz HWKCPJUABXNEDS-MRXNPFEDSA-N 0 3 379.438 1.713 50 5 GDBAHN