smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-]CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(F)cc1F ZINC000543687009 1075732357 /nfs/dbraw/zinc/73/23/57/1075732357.db2.gz DVFMMHDYJYSEFH-UHFFFAOYSA-N -1 3 420.415 1.934 20 5 HDBDHM O=C(NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000543641651 1075252196 /nfs/dbraw/zinc/25/21/96/1075252196.db2.gz KLJZKLYGUMMSRR-UHFFFAOYSA-N -1 3 418.387 1.074 20 5 HDBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1c[nH]cc(Br)c1=O ZINC000611397727 1075924957 /nfs/dbraw/zinc/92/49/57/1075924957.db2.gz SKHHKDBGNLIKOO-UHFFFAOYSA-N -1 3 404.198 1.855 20 5 HDBDHM COc1cccc(Cn2[nH]c(C)c3c(NC(=O)c4c[n-]c(=O)c([N+](=O)[O-])c4)nnc2-3)c1 ZINC000445177910 1075482502 /nfs/dbraw/zinc/48/25/02/1075482502.db2.gz JBCAPZKTEHDJOM-UHFFFAOYSA-N -1 3 423.389 2.337 20 5 HDBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C[C@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)c(C)c1 ZINC000611190137 1075872383 /nfs/dbraw/zinc/87/23/83/1075872383.db2.gz PHHSOKSJVXIBPZ-LSDHHAIUSA-N -1 3 421.475 1.944 20 5 HDBDHM COc1cc(COC(=O)C[N-]S(=O)(=O)c2c(C)noc2C)c([N+](=O)[O-])cc1F ZINC000766168029 1075282501 /nfs/dbraw/zinc/28/25/01/1075282501.db2.gz CFUNVFOTMLWLMX-UHFFFAOYSA-N -1 3 417.371 1.369 20 5 HDBDHM CCOC(=O)c1cc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)[n-]n1 ZINC000539783041 1075299310 /nfs/dbraw/zinc/29/93/10/1075299310.db2.gz ADUXKYUMGFUZBN-UHFFFAOYSA-N -1 3 412.362 1.601 20 5 HDBDHM CCOC(=O)c1cc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)n[n-]1 ZINC000539783041 1075299316 /nfs/dbraw/zinc/29/93/16/1075299316.db2.gz ADUXKYUMGFUZBN-UHFFFAOYSA-N -1 3 412.362 1.601 20 5 HDBDHM CCn1cc(S(=O)(=O)[N-]Cc2ccc(-n3ccnc3C)c(F)c2)c([N+](=O)[O-])n1 ZINC000611107076 1075838615 /nfs/dbraw/zinc/83/86/15/1075838615.db2.gz YSXPXNRTRNHOMW-UHFFFAOYSA-N -1 3 408.415 1.923 20 5 HDBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)c(C)c1 ZINC000611190135 1075872694 /nfs/dbraw/zinc/87/26/94/1075872694.db2.gz PHHSOKSJVXIBPZ-CABCVRRESA-N -1 3 421.475 1.944 20 5 HDBDHM C[C@@H](OC(=O)CNC(=O)c1ccc([O-])cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000727541921 1076161109 /nfs/dbraw/zinc/16/11/09/1076161109.db2.gz HURILYZCDFZYQS-SNVBAGLBSA-N -1 3 405.338 1.740 20 5 HDBDHM COc1ccc(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc([O-])cc2)c([N+](=O)[O-])c1 ZINC000727542520 1076162254 /nfs/dbraw/zinc/16/22/54/1076162254.db2.gz ZILRRAZNMCPYMZ-LLVKDONJSA-N -1 3 417.374 1.609 20 5 HDBDHM CCn1cc(S(=O)(=O)[N-]Cc2cccc(CN3CCO[C@@H](C)C3)c2)c([N+](=O)[O-])n1 ZINC000611106932 1075838667 /nfs/dbraw/zinc/83/86/67/1075838667.db2.gz CGELMNDXEBBVLV-AWEZNQCLSA-N -1 3 423.495 1.510 20 5 HDBDHM O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)Nc1cc(I)ccc1[O-] ZINC000611156319 1075860050 /nfs/dbraw/zinc/86/00/50/1075860050.db2.gz BDVNVAMFQQAGBM-UHFFFAOYSA-N -1 3 415.143 1.705 20 5 HDBDHM COc1ccc(CC(=O)[N-]OCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1OC ZINC000732806348 1075862736 /nfs/dbraw/zinc/86/27/36/1075862736.db2.gz FDVXWGMFGLBXTM-UHFFFAOYSA-N -1 3 415.402 1.792 20 5 HDBDHM COc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)NCc1ccc(-c2nnn[n-]2)cc1 ZINC000732086026 1075621006 /nfs/dbraw/zinc/62/10/06/1075621006.db2.gz QQNBMMRQNQBVJA-UHFFFAOYSA-N -1 3 412.362 1.291 20 5 HDBDHM COc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)NCc1ccc(-c2nn[n-]n2)cc1 ZINC000732086026 1075621012 /nfs/dbraw/zinc/62/10/12/1075621012.db2.gz QQNBMMRQNQBVJA-UHFFFAOYSA-N -1 3 412.362 1.291 20 5 HDBDHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000727542165 1076160380 /nfs/dbraw/zinc/16/03/80/1076160380.db2.gz UEFUHJCWKVJEIC-UHFFFAOYSA-N -1 3 407.766 1.866 20 5 HDBDHM CN(Cc1cc(=O)[n-]c(N)n1)[C@@H]1CCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1 ZINC000436340571 1075670180 /nfs/dbraw/zinc/67/01/80/1075670180.db2.gz FZBAXVOZJHONGY-SNVBAGLBSA-N -1 3 413.360 1.797 20 5 HDBDHM COc1cc(CNc2ccc(S(=O)(=O)NC(C)(C)C)cn2)c([N+](=O)[O-])cc1[O-] ZINC000438237787 1075304326 /nfs/dbraw/zinc/30/43/26/1075304326.db2.gz LMHWFJRGSQKQQW-UHFFFAOYSA-N -1 3 410.452 2.393 20 5 HDBDHM O=C(COC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)[N-]C(=O)c1cccs1 ZINC000731525603 1075375304 /nfs/dbraw/zinc/37/53/04/1075375304.db2.gz JKZWKVMWCSUUPT-UHFFFAOYSA-N -1 3 401.360 1.350 20 5 HDBDHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000727541879 1076161178 /nfs/dbraw/zinc/16/11/78/1076161178.db2.gz PVSITHHYWDVABN-UHFFFAOYSA-N -1 3 407.766 1.866 20 5 HDBDHM Cc1cc(=O)c(C(=O)Nc2[nH][n-]c3cc(=O)ccc2-3)nn1-c1ccccc1[N+](=O)[O-] ZINC000590558806 1075851915 /nfs/dbraw/zinc/85/19/15/1075851915.db2.gz VZXUUXHPEHIEMF-UHFFFAOYSA-N -1 3 406.358 2.283 20 5 HDBDHM C[C@H](CN1CCN(C)CC1)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000730268973 1076509298 /nfs/dbraw/zinc/50/92/98/1076509298.db2.gz KLRFKGYYNSNLJT-LLVKDONJSA-N -1 3 421.317 1.272 20 5 HDBDHM COc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)OCC(=O)[N-]C(=O)c1cccs1 ZINC000730627462 1076614903 /nfs/dbraw/zinc/61/49/03/1076614903.db2.gz LJWOMIQEMJCNRH-UHFFFAOYSA-N -1 3 422.371 1.356 20 5 HDBDHM COC(=O)c1[n-]cnc1NC(=O)c1ccc([N+](=O)[O-])cc1I ZINC001128847837 1074591124 /nfs/dbraw/zinc/59/11/24/1074591124.db2.gz XOHSQMKFHWHPPL-UHFFFAOYSA-N -1 3 416.131 1.961 20 5 HDBDHM COC(=O)c1nc[n-]c1NC(=O)c1ccc([N+](=O)[O-])cc1I ZINC001128847837 1074591132 /nfs/dbraw/zinc/59/11/32/1074591132.db2.gz XOHSQMKFHWHPPL-UHFFFAOYSA-N -1 3 416.131 1.961 20 5 HDBDHM COC(=O)c1[n-]cnc1NC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-] ZINC001128947040 1074725353 /nfs/dbraw/zinc/72/53/53/1074725353.db2.gz NKYNRWVSIFVLFW-UHFFFAOYSA-N -1 3 412.200 1.942 20 5 HDBDHM COC(=O)c1nc[n-]c1NC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-] ZINC001128947040 1074725362 /nfs/dbraw/zinc/72/53/62/1074725362.db2.gz NKYNRWVSIFVLFW-UHFFFAOYSA-N -1 3 412.200 1.942 20 5 HDBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2nnnn2-c2ccccc2)c(Cl)c1 ZINC000509338351 1075158938 /nfs/dbraw/zinc/15/89/38/1075158938.db2.gz OMADJWDGCLXMOR-UHFFFAOYSA-N -1 3 408.827 1.745 20 5 HDBDHM CCN(CC)S(=O)(=O)c1ccc(OS(=O)(=O)c2cn[n-]c2C)c([N+](=O)[O-])c1 ZINC000732215080 1075670318 /nfs/dbraw/zinc/67/03/18/1075670318.db2.gz BWAPRIJTTVLVLV-UHFFFAOYSA-N -1 3 418.453 1.425 20 5 HDBDHM Cc1c(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc([O-])cc2)cccc1[N+](=O)[O-] ZINC000727541188 1076159939 /nfs/dbraw/zinc/15/99/39/1076159939.db2.gz BPNUQZFUPAELIE-LBPRGKRZSA-N -1 3 401.375 1.909 20 5 HDBDHM COc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc([O-])cc2)c([N+](=O)[O-])c1 ZINC000727542089 1076160615 /nfs/dbraw/zinc/16/06/15/1076160615.db2.gz RMRVBIOVXQSBOX-UHFFFAOYSA-N -1 3 403.347 1.221 20 5 HDBDHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000727541790 1076160936 /nfs/dbraw/zinc/16/09/36/1076160936.db2.gz OMHONDMTFIMKFQ-UHFFFAOYSA-N -1 3 407.766 1.866 20 5 HDBDHM C[C@H](OC(=O)CNC(=O)c1ccc([O-])cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000727541919 1076161124 /nfs/dbraw/zinc/16/11/24/1076161124.db2.gz HURILYZCDFZYQS-JTQLQIEISA-N -1 3 405.338 1.740 20 5 HDBDHM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccc([O-])cc1 ZINC000727548388 1076164408 /nfs/dbraw/zinc/16/44/08/1076164408.db2.gz MWRGCJWKXVYFQQ-NSHDSACASA-N -1 3 417.374 1.609 20 5 HDBDHM Cc1c(C(=O)OCC(=O)[N-]C(=O)c2cccs2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000733515022 1076083203 /nfs/dbraw/zinc/08/32/03/1076083203.db2.gz YJPKXFORZFSQEH-UHFFFAOYSA-N -1 3 415.387 1.659 20 5 HDBDHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000727543191 1076161718 /nfs/dbraw/zinc/16/17/18/1076161718.db2.gz AOJRFAZVLGIWHI-UHFFFAOYSA-N -1 3 407.766 1.866 20 5 HDBDHM NC(=O)CCNC(=O)c1ccc(F)c([N-]C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])c1 ZINC000731578195 1075392918 /nfs/dbraw/zinc/39/29/18/1075392918.db2.gz CIIPZQGDHZPQIN-UHFFFAOYSA-N -1 3 410.308 1.870 20 5 HDBDHM O=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[N-]C(=O)c1cccs1 ZINC000733559378 1076098586 /nfs/dbraw/zinc/09/85/86/1076098586.db2.gz RXXSGMVSCTUKCG-JTQLQIEISA-N -1 3 421.387 1.354 20 5 HDBDHM CS(=O)(=O)[N-]c1ccc(C(=O)O[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000731496722 1075368372 /nfs/dbraw/zinc/36/83/72/1075368372.db2.gz TZUGRGBFBHQYBP-MRXNPFEDSA-N -1 3 419.415 1.929 20 5 HDBDHM Cn1c2ccccc2sc1=N[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000731594446 1075403340 /nfs/dbraw/zinc/40/33/40/1075403340.db2.gz GXTYBNCOIOHDJC-UHFFFAOYSA-N -1 3 422.444 1.713 20 5 HDBDHM Cc1sc(S(=O)(=O)[N-]C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)cc1[N+](=O)[O-] ZINC000509262407 1075751456 /nfs/dbraw/zinc/75/14/56/1075751456.db2.gz GVPKPRKEOUCWLL-STQMWFEESA-N -1 3 417.488 1.589 20 5 HDBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C[C@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)c(C)c1 ZINC000611190136 1075872435 /nfs/dbraw/zinc/87/24/35/1075872435.db2.gz PHHSOKSJVXIBPZ-HUUCEWRRSA-N -1 3 421.475 1.944 20 5 HDBDHM NS(=O)(=O)c1cc([N-]S(=O)(=O)CCc2ccccc2[N+](=O)[O-])ccc1Cl ZINC000611226332 1075880953 /nfs/dbraw/zinc/88/09/53/1075880953.db2.gz GPHKMVGWJITMLA-UHFFFAOYSA-N -1 3 419.868 1.880 20 5 HDBDHM COc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc([O-])cc2)c([N+](=O)[O-])c1 ZINC000727542521 1076162070 /nfs/dbraw/zinc/16/20/70/1076162070.db2.gz ZILRRAZNMCPYMZ-NSHDSACASA-N -1 3 417.374 1.609 20 5 HDBDHM COC(=O)c1[n-]cnc1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC001128947059 1074725390 /nfs/dbraw/zinc/72/53/90/1074725390.db2.gz OFJCDGCVAJQUAI-UHFFFAOYSA-N -1 3 416.131 1.961 20 5 HDBDHM COC(=O)c1nc[n-]c1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC001128947059 1074725397 /nfs/dbraw/zinc/72/53/97/1074725397.db2.gz OFJCDGCVAJQUAI-UHFFFAOYSA-N -1 3 416.131 1.961 20 5 HDBDHM O=c1[n-]cnc2c1CN(S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])CC2 ZINC000429320997 1074751166 /nfs/dbraw/zinc/75/11/66/1074751166.db2.gz ZDMGONKNPDJZSB-UHFFFAOYSA-N -1 3 415.225 1.600 20 5 HDBDHM O=C(COC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[N-]C(=O)c1cccs1 ZINC000733559379 1076098707 /nfs/dbraw/zinc/09/87/07/1076098707.db2.gz RXXSGMVSCTUKCG-SNVBAGLBSA-N -1 3 421.387 1.354 20 5 HDBDHM COCCN1CCC[C@H]1C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000731033955 1076715539 /nfs/dbraw/zinc/71/55/39/1076715539.db2.gz KQOFYKNIOUULAN-LBPRGKRZSA-N -1 3 422.301 1.746 20 5 HDBDHM CCS(=O)(=O)[N-]c1ccc(NC(=O)c2ccnc(NC)c2[N+](=O)[O-])cc1OC ZINC000561160348 1075395604 /nfs/dbraw/zinc/39/56/04/1075395604.db2.gz FKPIXFVGQHZYLW-UHFFFAOYSA-N -1 3 409.424 2.054 20 5 HDBDHM COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNC(=O)c1ccc([O-])cc1 ZINC000727541859 1076160399 /nfs/dbraw/zinc/16/03/99/1076160399.db2.gz PBXMGCGHFFAAFP-UHFFFAOYSA-N -1 3 403.347 1.221 20 5 HDBDHM COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1[N-]c1ccn(CCN2CCOCC2)n1 ZINC000447802972 1074817823 /nfs/dbraw/zinc/81/78/23/1074817823.db2.gz PEUDXTCSTDYLCL-UHFFFAOYSA-N -1 3 409.830 2.307 20 5 HDBDHM CNC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000611118441 1075845637 /nfs/dbraw/zinc/84/56/37/1075845637.db2.gz IYLNNNWAALWWBS-NSHDSACASA-N -1 3 408.274 1.796 20 5 HDBDHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000727542120 1076160354 /nfs/dbraw/zinc/16/03/54/1076160354.db2.gz SFFMKTXGFZJPHE-UHFFFAOYSA-N -1 3 407.766 1.866 20 5 HDBDHM COc1cc(CNc2ccc(S(=O)(=O)N3CCCCC3)cn2)c([N+](=O)[O-])cc1[O-] ZINC000438029327 1075303903 /nfs/dbraw/zinc/30/39/03/1075303903.db2.gz IWSVCVVBGKCWBU-UHFFFAOYSA-N -1 3 422.463 2.491 20 5 HDBDHM O=C(NCCOc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000731587754 1075397087 /nfs/dbraw/zinc/39/70/87/1075397087.db2.gz ZLUBLFSEGHWMSQ-UHFFFAOYSA-N -1 3 423.422 1.983 20 5 HDBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC[C@@H](O)C(N)=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000429320702 1074735610 /nfs/dbraw/zinc/73/56/10/1074735610.db2.gz BZYKMJDWDAYKFP-MRXNPFEDSA-N -1 3 408.436 1.271 20 5 HDBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC[C@H](O)C(N)=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000429320700 1074735802 /nfs/dbraw/zinc/73/58/02/1074735802.db2.gz BZYKMJDWDAYKFP-INIZCTEOSA-N -1 3 408.436 1.271 20 5 HDBDHM COc1ccc([N+](=O)[O-])cc1C(=O)[N-]c1ncn(CC(=O)NCc2ccccc2)n1 ZINC000509386582 1075415840 /nfs/dbraw/zinc/41/58/40/1075415840.db2.gz HDLQQDCVVBCETG-UHFFFAOYSA-N -1 3 410.390 1.764 20 5 HDBDHM COc1cccc(Cn2[nH]c(C)c3c([N-]C(=O)c4nn(C)cc4[N+](=O)[O-])nnc2-3)c1 ZINC000539025122 1075482784 /nfs/dbraw/zinc/48/27/84/1075482784.db2.gz DCQCJOJVJHWMPN-UHFFFAOYSA-N -1 3 410.394 1.970 20 5 HDBDHM O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2nnc3ccccc3c2[O-])CC1 ZINC000732270465 1075690522 /nfs/dbraw/zinc/69/05/22/1075690522.db2.gz DSMAUMGWWMTIRO-UHFFFAOYSA-N -1 3 413.415 1.903 20 5 HDBDHM O=C(COC(=O)c1ccc2c(c1)C(=O)[N-]C2=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000732339825 1075709647 /nfs/dbraw/zinc/70/96/47/1075709647.db2.gz RPKJKZLDYLPHNL-UHFFFAOYSA-N -1 3 413.298 1.003 20 5 HDBDHM O=C(COC(=O)c1ccc2c(c1)C(=O)[N-]C2=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000732340004 1075709538 /nfs/dbraw/zinc/70/95/38/1075709538.db2.gz UOZUZQBPKRVSOB-UHFFFAOYSA-N -1 3 403.734 1.927 20 5 HDBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CC2(N3CCOCC3)CC2)c1 ZINC000766181915 1075791405 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