smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000001148130 209306983 /nfs/dbraw/zinc/30/69/83/209306983.db2.gz QFKGXXBDUWFNLD-UHFFFAOYSA-N -1 3 395.173 5.553 50 5 GKBAHM O=C([N-]c1nc2ccccc2s1)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001055490 212210698 /nfs/dbraw/zinc/21/06/98/212210698.db2.gz QXVALAXNIOWYJU-UHFFFAOYSA-N -1 3 389.845 5.325 50 5 GKBAHM COc1ccc([N-]C(=O)c2sc3cccc(Cl)c3c2Cl)c([N+](=O)[O-])c1 ZINC000004917515 204091129 /nfs/dbraw/zinc/09/11/29/204091129.db2.gz LUKVUOLHFMXTRL-UHFFFAOYSA-N -1 3 397.239 5.377 50 5 GKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cccc2cccnc21 ZINC000096115412 209011081 /nfs/dbraw/zinc/01/10/81/209011081.db2.gz CMQMPKWYAHTKBH-UHFFFAOYSA-N -1 3 394.434 5.832 50 5 biogenic GKBAHM Cc1cc2c(cc1C)CSC(c1c([O-])ccc3cc([N+](=O)[O-])ccc31)SC2 ZINC000001797907 570425353 /nfs/dbraw/zinc/42/53/53/570425353.db2.gz ZBRJMMQHPOMZSY-UHFFFAOYSA-N -1 3 397.521 6.249 50 5 GKBAHM COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)ccc1OC(C)C ZINC000096222601 570486595 /nfs/dbraw/zinc/48/65/95/570486595.db2.gz NQWRGPLNFCGOFN-UHFFFAOYSA-N -1 3 389.411 5.026 50 5 biogenic GKBAHM O=c1cc(OCc2ccc(Cl)cc2Cl)cc2oc3ccccc3c([O-])c1-2 ZINC000005420791 570589420 /nfs/dbraw/zinc/58/94/20/570589420.db2.gz QROOBSQAPFJZKA-UHFFFAOYSA-N -1 3 387.218 5.538 50 5 GKBAHM O=c1c2ccccc2oc2cc(OCc3ccc(Cl)cc3Cl)cc([O-])c12 ZINC000005420791 570589423 /nfs/dbraw/zinc/58/94/23/570589423.db2.gz QROOBSQAPFJZKA-UHFFFAOYSA-N -1 3 387.218 5.538 50 5 GKBAHM O=c1cc(CSc2n[n-]c(-c3cccs3)n2)c2c(ccc3ccccc32)o1 ZINC000006035400 570815645 /nfs/dbraw/zinc/81/56/45/570815645.db2.gz HIHBAQXBGVNXAH-UHFFFAOYSA-N -1 3 391.477 5.085 50 5 GKBAHM Cc1ccc2oc(-c3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3Cl)nc2c1 ZINC000004538211 570849747 /nfs/dbraw/zinc/84/97/47/570849747.db2.gz AVKKSKWLIAFYEU-UHFFFAOYSA-N -1 3 397.774 5.210 50 5 GKBAHM O=C(Nc1cc(Cl)ccc1[O-])c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000000675551 212171799 /nfs/dbraw/zinc/17/17/99/212171799.db2.gz NVVLSGFMFCZWHM-UHFFFAOYSA-N -1 3 383.212 5.074 50 5 GKBAHM [O-]c1ccc(Br)cc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000001248239 206370369 /nfs/dbraw/zinc/37/03/69/206370369.db2.gz ZKSNVBBOSUYWCZ-UHFFFAOYSA-N -1 3 389.252 6.004 50 5 GKBAHM CCCCNc1nc2c3sc4nc(C(F)F)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607320 210352260 /nfs/dbraw/zinc/35/22/60/210352260.db2.gz SINZIEYYAUHQIT-UHFFFAOYSA-N -1 3 394.472 5.206 50 5 GKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2C1=Cc2ccccc2OC1 ZINC000096113958 222381209 /nfs/dbraw/zinc/38/12/09/222381209.db2.gz NRGXFASZBPQCNB-UHFFFAOYSA-N -1 3 397.434 5.550 50 5 biogenic GKBAHM COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccccc2[O-])nc1-c1ccccc1 ZINC000006282491 570360321 /nfs/dbraw/zinc/36/03/21/570360321.db2.gz LKAMMPLHDFIZMV-UHFFFAOYSA-N -1 3 387.395 5.033 50 5 GKBAHM CC(C)(C)c1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)cc1 ZINC000000946517 570734722 /nfs/dbraw/zinc/73/47/22/570734722.db2.gz JLJMFVXOPAITKK-UHFFFAOYSA-N -1 3 387.486 5.330 50 5 GKBAHM CC(C)c1ccc(Nc2nc(Cl)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000004797891 570992060 /nfs/dbraw/zinc/99/20/60/570992060.db2.gz MJOOLICAGSIXPH-UHFFFAOYSA-N -1 3 384.827 5.044 50 5 GKBAHM CCOc1ccc([N-]C(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1 ZINC000004427329 204044875 /nfs/dbraw/zinc/04/48/75/204044875.db2.gz CASPCZBYKGRVEE-UHFFFAOYSA-N -1 3 376.821 5.114 50 5 GKBAHM O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000001043895 206345791 /nfs/dbraw/zinc/34/57/91/206345791.db2.gz METQHUQODPPTSW-OAQYLSRUSA-N -1 3 376.437 5.658 50 5 GKBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000001180234 206364231 /nfs/dbraw/zinc/36/42/31/206364231.db2.gz KIUTXOCQRXNQER-UHFFFAOYSA-N -1 3 395.173 5.553 50 5 GKBAHM Cc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)c(C)c1 ZINC000001518585 208499740 /nfs/dbraw/zinc/49/97/40/208499740.db2.gz DZGQJCMLQNFIRQ-UHFFFAOYSA-N -1 3 387.848 5.241 50 5 GKBAHM O=C([N-]c1sccc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])s1 ZINC000010694770 570283198 /nfs/dbraw/zinc/28/31/98/570283198.db2.gz CMNWDWOKLQWZHK-UHFFFAOYSA-N -1 3 387.467 5.247 50 5 GKBAHM Cc1ccc2ccccc2c1COc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000005399733 570584817 /nfs/dbraw/zinc/58/48/17/570584817.db2.gz UJLMZXUQXFJSLG-UHFFFAOYSA-N -1 3 382.415 5.692 50 5 biogenic GKBAHM Cc1ccc2ccccc2c1COc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000005399733 570584820 /nfs/dbraw/zinc/58/48/20/570584820.db2.gz UJLMZXUQXFJSLG-UHFFFAOYSA-N -1 3 382.415 5.692 50 5 biogenic GKBAHM Cc1cc([N-]C(=O)c2sc3cc(F)ccc3c2Cl)c([N+](=O)[O-])cc1C ZINC000005417981 570588913 /nfs/dbraw/zinc/58/89/13/570588913.db2.gz AFGPANQROIMYDJ-UHFFFAOYSA-N -1 3 378.812 5.471 50 5 GKBAHM O=c1cc(OCc2c(Cl)cccc2Cl)cc2oc3ccccc3c([O-])c1-2 ZINC000005441126 570594320 /nfs/dbraw/zinc/59/43/20/570594320.db2.gz PFYGYUKUDMFNBC-UHFFFAOYSA-N -1 3 387.218 5.538 50 5 biogenic GKBAHM O=c1c2ccccc2oc2cc(OCc3c(Cl)cccc3Cl)cc([O-])c12 ZINC000005441126 570594324 /nfs/dbraw/zinc/59/43/24/570594324.db2.gz PFYGYUKUDMFNBC-UHFFFAOYSA-N -1 3 387.218 5.538 50 5 biogenic GKBAHM CCc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000003451737 570870290 /nfs/dbraw/zinc/87/02/90/570870290.db2.gz UBXVQUZWCXJAJX-UHFFFAOYSA-N -1 3 387.848 5.186 50 5 GKBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)c2ccccc12 ZINC000001216519 209314659 /nfs/dbraw/zinc/31/46/59/209314659.db2.gz GJYCWNVGWDUGDO-UHFFFAOYSA-N -1 3 379.397 5.025 50 5 GKBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000001186729 212227261 /nfs/dbraw/zinc/22/72/61/212227261.db2.gz CKZRSOFUCYKRGD-UHFFFAOYSA-N -1 3 377.183 5.414 50 5 GKBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000004776884 204075048 /nfs/dbraw/zinc/07/50/48/204075048.db2.gz UMQDCQUODSONQA-UHFFFAOYSA-N -1 3 397.239 5.377 50 5 GKBAHM O=C([N-]c1nc2ccc3ccccc3c2s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004072634 206501567 /nfs/dbraw/zinc/50/15/67/206501567.db2.gz HGBCRPZKRWEAAM-UHFFFAOYSA-N -1 3 383.816 5.263 50 5 GKBAHM Cc1ccc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Cl ZINC000002315279 570282299 /nfs/dbraw/zinc/28/22/99/570282299.db2.gz ZTFWQEQSUDLAFK-UHFFFAOYSA-N -1 3 397.774 5.210 50 5 GKBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)c(Cl)c2)c2ncccc12 ZINC000004981050 570389350 /nfs/dbraw/zinc/38/93/50/570389350.db2.gz DMPDZZNDYXQQOV-UHFFFAOYSA-N -1 3 379.159 5.102 50 5 GKBAHM Cc1ccc2ccccc2c1COc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1 ZINC000005270974 570547062 /nfs/dbraw/zinc/54/70/62/570547062.db2.gz GDIPTHLRWKHDCP-UHFFFAOYSA-N -1 3 396.442 6.001 50 5 GKBAHM Cc1ccc2ccccc2c1COc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O ZINC000005270974 570547064 /nfs/dbraw/zinc/54/70/64/570547064.db2.gz GDIPTHLRWKHDCP-UHFFFAOYSA-N -1 3 396.442 6.001 50 5 GKBAHM O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000001043896 570748230 /nfs/dbraw/zinc/74/82/30/570748230.db2.gz METQHUQODPPTSW-NRFANRHFSA-N -1 3 376.437 5.658 50 5 GKBAHM Cc1ccc(C)c(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)c1 ZINC000004072643 570929902 /nfs/dbraw/zinc/92/99/02/570929902.db2.gz LGPIIUVIYCCLKP-UHFFFAOYSA-N -1 3 387.848 5.241 50 5 GKBAHM O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)c1ccc2ccccc2c1 ZINC000005437148 204132131 /nfs/dbraw/zinc/13/21/31/204132131.db2.gz KSMCQCYURFSVKZ-UHFFFAOYSA-N -1 3 396.398 5.067 50 5 GKBAHM O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)c1ccc2ccccc2c1 ZINC000005437148 204132135 /nfs/dbraw/zinc/13/21/35/204132135.db2.gz KSMCQCYURFSVKZ-UHFFFAOYSA-N -1 3 396.398 5.067 50 5 GKBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1cc2sc3ccccc3c2s1 ZINC000005573324 204139617 /nfs/dbraw/zinc/13/96/17/204139617.db2.gz MHICSWJOJUZPGP-UHFFFAOYSA-N -1 3 388.857 5.930 50 5 GKBAHM O=c1c2ccc3sc4ccccc4c4ccc(c(=O)n1-c1ccc([O-])cc1)c2c34 ZINC000095470778 211245285 /nfs/dbraw/zinc/24/52/85/211245285.db2.gz BQHAWRYUHJQHJD-UHFFFAOYSA-N -1 3 395.439 5.015 50 5 GKBAHM Cc1ccc(-c2csc(-c3cc4c(ccc5ccccc54)o/c3=N\[O-])n2)cc1 ZINC000004460646 570376058 /nfs/dbraw/zinc/37/60/58/570376058.db2.gz HDGAIYVAFBNOPY-LVWGJNHUSA-N -1 3 384.460 5.975 50 5 GKBAHM O=c1cc(OCc2cccc(C(F)(F)F)c2)cc2oc3ccccc3c([O-])c1-2 ZINC000005442780 570594834 /nfs/dbraw/zinc/59/48/34/570594834.db2.gz LYNACMCPTPDZNZ-UHFFFAOYSA-N -1 3 386.325 5.250 50 5 GKBAHM O=c1c2ccccc2oc2cc(OCc3cccc(C(F)(F)F)c3)cc([O-])c12 ZINC000005442780 570594838 /nfs/dbraw/zinc/59/48/38/570594838.db2.gz LYNACMCPTPDZNZ-UHFFFAOYSA-N -1 3 386.325 5.250 50 5 GKBAHM O=C([N-]c1c(Cl)cc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000004756470 570963475 /nfs/dbraw/zinc/96/34/75/570963475.db2.gz QXNDGERYIHWDRK-UHFFFAOYSA-N -1 3 380.014 5.461 50 5 GKBAHM COc1ccc([N-]C(=O)c2sc3cc(Cl)ccc3c2Cl)c([N+](=O)[O-])c1 ZINC000004902428 204088582 /nfs/dbraw/zinc/08/85/82/204088582.db2.gz SJZXVZCRDMZYSP-UHFFFAOYSA-N -1 3 397.239 5.377 50 5 GKBAHM O=C([N-]c1nc2c(ccc3ccccc23)s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000005193240 204117956 /nfs/dbraw/zinc/11/79/56/204117956.db2.gz HTYIJIVUCIXIQM-UHFFFAOYSA-N -1 3 383.816 5.263 50 5 GKBAHM O=C([N-]c1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000989615 206340265 /nfs/dbraw/zinc/34/02/65/206340265.db2.gz DUQCKPSPGYGCTP-UHFFFAOYSA-N -1 3 399.362 5.402 50 5 GKBAHM Cc1cc(C)c2c(n1)sc1c3nc(Nc4ccccc4)sc3c(=O)[n-]c12 ZINC000020607285 210351954 /nfs/dbraw/zinc/35/19/54/210351954.db2.gz XATMVYNOISLZIF-UHFFFAOYSA-N -1 3 378.482 5.108 50 5 GKBAHM O=C([N-]c1nc(-c2ccc3c(c2)CCC3)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000012910359 570290829 /nfs/dbraw/zinc/29/08/29/570290829.db2.gz NLICEENAJOUXTB-UHFFFAOYSA-N -1 3 399.859 5.113 50 5 GKBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000004990683 570391072 /nfs/dbraw/zinc/39/10/72/570391072.db2.gz ZSZNPIBEIOTIFD-UHFFFAOYSA-N -1 3 377.183 5.414 50 5 GKBAHM COc1ccc([N-]C(=O)c2sc3cc(C)ccc3c2Cl)c([N+](=O)[O-])c1 ZINC000004612053 570666952 /nfs/dbraw/zinc/66/69/52/570666952.db2.gz SCHFTTIPANJWOK-UHFFFAOYSA-N -1 3 376.821 5.032 50 5 GKBAHM O=C([N-]c1nc(-c2ccc(Cl)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003458569 570870174 /nfs/dbraw/zinc/87/01/74/570870174.db2.gz LMDLVXBOMBDINL-UHFFFAOYSA-N -1 3 394.239 5.277 50 5 GKBAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1ccccc1[N+](=O)[O-] ZINC000004300485 570217925 /nfs/dbraw/zinc/21/79/25/570217925.db2.gz IYALGKYWFRZKJW-UHFFFAOYSA-N -1 3 392.198 5.117 50 5 GKBAHM Cc1ccc([N-]C(=O)c2sc3cc(Cl)ccc3c2Cl)c([N+](=O)[O-])c1 ZINC000005063969 570409106 /nfs/dbraw/zinc/40/91/06/570409106.db2.gz ZVEZZCIHRGXBBB-UHFFFAOYSA-N -1 3 381.240 5.677 50 5 GKBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000001184153 570791466 /nfs/dbraw/zinc/79/14/66/570791466.db2.gz SCUNJYOPVCJTFU-UHFFFAOYSA-N -1 3 395.173 5.553 50 5 GKBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000004813889 571045324 /nfs/dbraw/zinc/04/53/24/571045324.db2.gz ZDRWTLIANHKZKV-UHFFFAOYSA-N -1 3 377.183 5.414 50 5 GKBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc([N-]c2ccccc2F)s1 ZINC000000856294 209273627 /nfs/dbraw/zinc/27/36/27/209273627.db2.gz APMXOJSPPKNNFV-UHFFFAOYSA-N -1 3 389.411 5.347 50 5 GKBAHM Cc1ccc2oc(-c3ccc(Cl)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1 ZINC000000830415 206324926 /nfs/dbraw/zinc/32/49/26/206324926.db2.gz BBYGITMWHWETCU-UHFFFAOYSA-N -1 3 397.774 5.210 50 5 GKBAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000002759432 206433612 /nfs/dbraw/zinc/43/36/12/206433612.db2.gz REPDMGDQLCXEML-UHFFFAOYSA-N -1 3 392.198 5.117 50 5 GKBAHM CSc1ccccc1[N-]C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000006762938 570576386 /nfs/dbraw/zinc/57/63/86/570576386.db2.gz SOESGKVFEPNHMM-UHFFFAOYSA-N -1 3 388.832 5.482 50 5 GKBAHM Cc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1C ZINC000004072646 570929772 /nfs/dbraw/zinc/92/97/72/570929772.db2.gz HWYACZIFWAXSOD-UHFFFAOYSA-N -1 3 387.848 5.241 50 5 GKBAHM