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-])c1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)ccc1Cl ZINC000007050591 206243349 /nfs/dbraw/zinc/24/33/49/206243349.db2.gz ZPYDFRVVBQIBJD-UHFFFAOYSA-N -1 1 352.799 3.538 50 5 FHBAMM O=C([N-]c1nnc(Cc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001115193 571146815 /nfs/dbraw/zinc/14/68/15/571146815.db2.gz QRPCLVDQRFCEAZ-UHFFFAOYSA-N -1 1 374.809 3.943 50 5 FHBAMM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)c1C ZINC000015243829 942078158 /nfs/dbraw/zinc/07/81/58/942078158.db2.gz VNIKAEWQNSDPME-UHFFFAOYSA-N -1 1 354.815 3.974 50 5 FHBAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)C)cc1[N+](=O)[O-] ZINC000006365207 204246326 /nfs/dbraw/zinc/24/63/26/204246326.db2.gz QSOJMUWXSGWYML-UHFFFAOYSA-N -1 1 350.396 3.528 50 5 FHBAMM O=c1[nH]c(C=Cc2ccc(SC3CCCCC3)o2)nc([O-])c1[N+](=O)[O-] ZINC000009189660 204357489 /nfs/dbraw/zinc/35/74/89/204357489.db2.gz JUHGJSMKCLYRSH-SOFGYWHQSA-N -1 1 363.395 3.572 50 5 FHBAMM Nc1c([N+](=O)[O-])c([N-]c2ccccc2)nc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000019637739 571326829 /nfs/dbraw/zinc/32/68/29/571326829.db2.gz UTGGOFIQPVPHMS-UHFFFAOYSA-N -1 1 366.337 3.967 50 5 FHBAMM CC(C)(C)Cc1nnc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1 ZINC000002777185 204057246 /nfs/dbraw/zinc/05/72/46/204057246.db2.gz SNBXBGQGTFAVHR-UHFFFAOYSA-N -1 1 354.819 3.941 50 5 FHBAMM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Br)ccc1[O-] ZINC000002581843 206154133 /nfs/dbraw/zinc/15/41/33/206154133.db2.gz KLYRIESLLBGPBL-UHFFFAOYSA-N -1 1 371.574 3.969 50 5 FHBAMM O=C([O-])c1cnc2ccc(Cl)cc2c1Nc1cc([N+](=O)[O-])ccc1O ZINC000019795555 206325607 /nfs/dbraw/zinc/32/56/07/206325607.db2.gz NELSLAPDBSJAGH-UHFFFAOYSA-N -1 1 359.725 3.944 50 5 FHBAMM O=C1[N-]C(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cccc3Cl)cc21 ZINC000001046851 571144423 /nfs/dbraw/zinc/14/44/23/571144423.db2.gz VSEGRTGBLATJAW-UHFFFAOYSA-N -1 1 369.185 3.936 50 5 FHBAMM CCCCOc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004844702 204169092 /nfs/dbraw/zinc/16/90/92/204169092.db2.gz CZXBZAACQYIDOC-UHFFFAOYSA-N -1 1 350.396 3.575 50 5 FHBAMM COc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc1 ZINC000263586524 571208267 /nfs/dbraw/zinc/20/82/67/571208267.db2.gz VGPOQUMIELIZRF-UHFFFAOYSA-N -1 1 361.357 3.955 50 5 FHBAMM COc1cc(/C=C/c2nc3ccc(C(=O)[O-])cc3s2)cc([N+](=O)[O-])c1O ZINC000225458296 206479684 /nfs/dbraw/zinc/47/96/84/206479684.db2.gz WXOWJUYDARFSRH-GORDUTHDSA-N -1 1 372.358 3.787 50 5 FHBAMM COc1c(Cl)cccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104230189 570858418 /nfs/dbraw/zinc/85/84/18/570858418.db2.gz CQPVPWLBPPNSCG-UHFFFAOYSA-N -1 1 368.689 3.817 50 5 FHBAMM O=C([N-]c1c(F)cc(F)cc1Br)c1ccc([N+](=O)[O-])s1 ZINC000003339577 204093035 /nfs/dbraw/zinc/09/30/35/204093035.db2.gz WTKMSVUWYPMSJD-UHFFFAOYSA-N -1 1 363.139 3.949 50 5 FHBAMM Cc1ccc(Sc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)cc1 ZINC000009295552 204361372 /nfs/dbraw/zinc/36/13/72/204361372.db2.gz DEAAWBFTTHXWIA-XBXARRHUSA-N -1 1 371.374 3.607 50 5 FHBAMM Cc1ccc(OCc2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000034549860 570437686 /nfs/dbraw/zinc/43/76/86/570437686.db2.gz LZSADRWHOGLVSB-UHFFFAOYSA-N -1 1 370.390 3.586 50 5 FHBAMM CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000005127010 207082368 /nfs/dbraw/zinc/08/23/68/207082368.db2.gz POQZXFWKDGUKHT-GFCCVEGCSA-N -1 1 364.423 3.918 50 5 FHBAMM COc1cc(/C=C\c2cc(C(=O)[O-])c3ccccc3n2)cc([N+](=O)[O-])c1O ZINC000097993354 932489333 /nfs/dbraw/zinc/48/93/33/932489333.db2.gz KMEBDMJQXHLFEV-SREVYHEPSA-N -1 1 366.329 3.726 50 5 FHBAMM O=C([N-]c1nnc(-c2ccco2)o1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000004107285 571355370 /nfs/dbraw/zinc/35/53/70/571355370.db2.gz DXAYGWRQTKXOJD-UHFFFAOYSA-N -1 1 356.319 3.705 50 5 FHBAMM CCCCc1ccc([N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000004980361 207068319 /nfs/dbraw/zinc/06/83/19/207068319.db2.gz YTIIWKFOQCDHDX-UHFFFAOYSA-N 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Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc([N+](=O)[O-])c1F ZINC000089587229 571212899 /nfs/dbraw/zinc/21/28/99/571212899.db2.gz SVKZWOCDLZYYPH-UHFFFAOYSA-N -1 1 362.741 3.636 50 5 FHBAMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@H]1CCCc2ccccc21 ZINC000006229549 207134594 /nfs/dbraw/zinc/13/45/94/207134594.db2.gz WSHPVORXSHDACW-AWEZNQCLSA-N -1 1 366.826 3.604 50 5 FHBAMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc([N+](=O)[O-])o1 ZINC000000830446 568317825 /nfs/dbraw/zinc/31/78/25/568317825.db2.gz UTTCQOBFSDNMDI-UHFFFAOYSA-N -1 1 365.301 3.954 50 5 FHBAMM COc1nc(-c2ccccc2)nc(Cl)c1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000001480204 206885009 /nfs/dbraw/zinc/88/50/09/206885009.db2.gz BMLNYMWFTGUSME-UHFFFAOYSA-N -1 1 374.740 3.559 50 5 FHBAMM CC[C@H](C)c1ccc([N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000005127012 207082011 /nfs/dbraw/zinc/08/20/11/207082011.db2.gz POQZXFWKDGUKHT-LBPRGKRZSA-N -1 1 364.423 3.918 50 5 FHBAMM Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)s1 ZINC000040129284 571081719 /nfs/dbraw/zinc/08/17/19/571081719.db2.gz NGWLOARURLCNBO-UHFFFAOYSA-N -1 1 356.363 3.799 50 5 FHBAMM CC(C)(C)Cc1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1 ZINC000001005658 219352677 /nfs/dbraw/zinc/35/26/77/219352677.db2.gz IBQFMPBFDNZIIA-UHFFFAOYSA-N -1 1 354.819 3.941 50 5 FHBAMM CCOc1cccc2cc(-c3nc4cc([N+](=O)[O-])ccc4[n-]3)c(=O)oc21 ZINC000004370962 570765505 /nfs/dbraw/zinc/76/55/05/570765505.db2.gz LRSJJABMEXKQNW-UHFFFAOYSA-N -1 1 351.318 3.643 50 5 FHBAMM O=[N+]([O-])c1ccc(F)c([N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000006938993 571255115 /nfs/dbraw/zinc/25/51/15/571255115.db2.gz GMHTVNDIVGMNTM-UHFFFAOYSA-N -1 1 364.276 3.554 50 5 FHBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(C)C ZINC000007361050 571264784 /nfs/dbraw/zinc/26/47/84/571264784.db2.gz UGDOMGORLZCLIZ-UHFFFAOYSA-N -1 1 364.423 3.836 50 5 FHBAMM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000004973909 210179678 /nfs/dbraw/zinc/17/96/78/210179678.db2.gz IXRILSQYAXZHRN-UHFFFAOYSA-N -1 1 354.815 3.974 50 5 FHBAMM COC(=O)c1sc(-c2ccccc2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004134709 219547748 /nfs/dbraw/zinc/54/77/48/219547748.db2.gz QBHFLGIETRKSEQ-UHFFFAOYSA-N -1 1 372.358 3.955 50 5 FHBAMM O=[N+]([O-])c1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000004550201 570821325 /nfs/dbraw/zinc/82/13/25/570821325.db2.gz AUHDKPCOOZYGPD-UHFFFAOYSA-N -1 1 365.169 3.842 50 5 FHBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1F ZINC000007405691 571265113 /nfs/dbraw/zinc/26/51/13/571265113.db2.gz WSNOIYFYTOWVEA-UHFFFAOYSA-N -1 1 364.276 3.554 50 5 FHBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-] ZINC000005041509 571271077 /nfs/dbraw/zinc/27/10/77/571271077.db2.gz ZRCGDVPLHIMGGJ-UHFFFAOYSA-N -1 1 360.313 3.723 50 5 FHBAMM CCSc1nnc([N-]C(=O)c2cc(SC)ccc2[N+](=O)[O-])s1 ZINC000014020481 211069083 /nfs/dbraw/zinc/06/90/83/211069083.db2.gz PYCQKHZWEFVMJY-UHFFFAOYSA-N -1 1 356.454 3.533 50 5 FHBAMM COc1ccc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1 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UTBITCARMYVFAD-WUXMJOGZSA-N -1 1 350.739 3.832 50 5 FHBAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])cc1 ZINC000004980357 570569915 /nfs/dbraw/zinc/56/99/15/570569915.db2.gz GWKDKTZTHFNGJX-UHFFFAOYSA-N -1 1 372.402 3.948 50 5 FHBAMM COc1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc([N+](=O)[O-])c1O ZINC000005938470 571168444 /nfs/dbraw/zinc/16/84/44/571168444.db2.gz KMEBDMJQXHLFEV-VOTSOKGWSA-N -1 1 366.329 3.726 50 5 FHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000003893876 571352935 /nfs/dbraw/zinc/35/29/35/571352935.db2.gz ARYAFKUNYYSYCU-UHFFFAOYSA-N -1 1 360.313 3.723 50 5 FHBAMM CSc1ccccc1-c1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])o1 ZINC000005240195 570638633 /nfs/dbraw/zinc/63/86/33/570638633.db2.gz BHCJFBDMYBLVLP-UHFFFAOYSA-N -1 1 356.363 3.619 50 5 FHBAMM COc1cc(C=C2SC(=S)[N-]C2=O)c([N+](=O)[O-])cc1OC(F)F ZINC000096931551 571217016 /nfs/dbraw/zinc/21/70/16/571217016.db2.gz JRGGWYQQBQGHQW-YCRREMRBSA-N -1 1 362.335 3.534 50 5 FHBAMM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000001230710 219391928 /nfs/dbraw/zinc/39/19/28/219391928.db2.gz OMFFMHDBCLYMPU-UHFFFAOYSA-N -1 1 354.815 3.974 50 5 FHBAMM O=C([N-]c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1c(F)cccc1F ZINC000005193105 219660016 /nfs/dbraw/zinc/66/00/16/219660016.db2.gz QIDRXYYNTCHJKM-UHFFFAOYSA-N -1 1 362.317 3.644 50 5 FHBAMM CC(C)(C)Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000002728952 571340485 /nfs/dbraw/zinc/34/04/85/571340485.db2.gz HPLFAUNVDHAXOZ-UHFFFAOYSA-N -1 1 354.819 3.941 50 5 FHBAMM O=c1[nH]c(C=Cc2c3ccccc3cc3ccccc32)nc([O-])c1[N+](=O)[O-] ZINC000015009338 220141877 /nfs/dbraw/zinc/14/18/77/220141877.db2.gz CDEKZUZNZLTVND-MDZDMXLPSA-N -1 1 359.341 3.861 50 5 FHBAMM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2 ZINC000004194747 571069309 /nfs/dbraw/zinc/06/93/09/571069309.db2.gz DFGNJSSCMOSMJA-UHFFFAOYSA-N -1 1 364.379 3.557 50 5 FHBAMM O=C([O-])[C@H](Cc1ccccc1)NCc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000170612732 571267827 /nfs/dbraw/zinc/26/78/27/571267827.db2.gz QGFPUSRJUXELMQ-SFHVURJKSA-N -1 1 366.373 3.640 50 5 FHBAMM CC(C)(C)Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 ZINC000001005604 219352388 /nfs/dbraw/zinc/35/23/88/219352388.db2.gz CXEPJPBGHQDSSN-UHFFFAOYSA-N -1 1 354.819 3.941 50 5 FHBAMM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(C)C)cc([N+](=O)[O-])c1F ZINC000089587240 571212974 /nfs/dbraw/zinc/21/29/74/571212974.db2.gz CIUQYSPJFYGFMP-UHFFFAOYSA-N -1 1 352.387 3.967 50 5 FHBAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc2c1cccc2[N+](=O)[O-] ZINC000005234381 219663541 /nfs/dbraw/zinc/66/35/41/219663541.db2.gz HDFHXOTUESFOEN-UHFFFAOYSA-N -1 1 360.366 3.996 50 5 FHBAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000004865384 570552984 /nfs/dbraw/zinc/55/29/84/570552984.db2.gz MZXSCXDRNOMHAH-UHFFFAOYSA-N -1 1 360.313 3.723 50 5 FHBAMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000007053326 571259588 /nfs/dbraw/zinc/25/95/88/571259588.db2.gz XDOXFDNDXSQTQR-UHFFFAOYSA-N -1 1 360.313 3.723 50 5 FHBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1F ZINC000007405660 571265140 /nfs/dbraw/zinc/26/51/40/571265140.db2.gz LFEDXBQMDQNDHR-UHFFFAOYSA-N -1 1 364.276 3.554 50 5 FHBAMM CC(C)Cc1nc2sc3c4n[n-]c(=S)n4cnc3c2c2c1CCC2 ZINC000002226170 571290498 /nfs/dbraw/zinc/29/04/98/571290498.db2.gz SFPADOPFPINCHE-UHFFFAOYSA-N -1 1 355.492 3.863 50 5 FHBAMM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc3cccc4c3c2CC4)c1 ZINC000005234729 219663463 /nfs/dbraw/zinc/66/34/63/219663463.db2.gz NYKXXOFEYLXTMZ-UHFFFAOYSA-N -1 1 354.387 3.647 50 5 FHBAMM CCCCOc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000005598698 570680207 /nfs/dbraw/zinc/68/02/07/570680207.db2.gz BJPGZUWQRSITCM-UHFFFAOYSA-N -1 1 364.423 3.883 50 5 FHBAMM COC(=O)c1sc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000002483579 571337243 /nfs/dbraw/zinc/33/72/43/571337243.db2.gz UZFDPUWCKZRRKM-UHFFFAOYSA-N -1 1 362.388 3.910 50 5 FHBAMM Cc1ccc2oc(=O)c3c(C)[n-]c4nn(-c5ccccc5)c(=O)c-4c3c2c1 ZINC000020102529 220313623 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