smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)c(C)c1 ZINC000224582518 497050597 /nfs/dbraw/zinc/05/05/97/497050597.db2.gz XROWPXSSHQXTRV-CQSZACIVSA-N -1 3 364.423 3.341 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]2([O-])C(F)(F)F ZINC000409177351 570583304 /nfs/dbraw/zinc/58/33/04/570583304.db2.gz FDNHUUAMQMPUEX-BCQZVRRWSA-N -1 3 371.315 3.094 40 5 FGBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(COc2ccccc2F)n1 ZINC000409384865 263555006 /nfs/dbraw/zinc/55/50/06/263555006.db2.gz GBRXGZKYDXDRII-UHFFFAOYSA-N -1 3 374.353 3.395 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1cccc([N+](=O)[O-])c1)[C@]2([O-])C(F)(F)F ZINC000006522832 493966231 /nfs/dbraw/zinc/96/62/31/493966231.db2.gz FDNHUUAMQMPUEX-DDHOLCJHSA-N -1 3 371.315 3.094 40 5 FGBBHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000408738563 499594649 /nfs/dbraw/zinc/59/46/49/499594649.db2.gz MCGQFVMEZAWLSN-AWEZNQCLSA-N -1 3 359.304 3.238 40 5 FGBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(COc3ccc(Cl)cc3)n2)nc1 ZINC000409385187 570588102 /nfs/dbraw/zinc/58/81/02/570588102.db2.gz JVEFTHWPNUJWCF-UHFFFAOYSA-N -1 3 363.786 3.492 40 5 FGBBHM O=C(CSc1nnc(-c2ccccc2[O-])o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004892531 204173280 /nfs/dbraw/zinc/17/32/80/204173280.db2.gz VHADPKLBQQWFHJ-UHFFFAOYSA-N -1 3 372.362 3.081 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@]2([O-])C(F)(F)F ZINC000409181503 499595924 /nfs/dbraw/zinc/59/59/24/499595924.db2.gz CEAFRENTTRTJGC-LYSGOOTNSA-N -1 3 371.315 3.094 40 5 FGBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000020044770 494466353 /nfs/dbraw/zinc/46/63/53/494466353.db2.gz SNCFYFUIIGZGQU-UHFFFAOYSA-N -1 3 371.758 3.098 40 5 FGBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(COc2ccccc2)n1 ZINC000409385495 570755153 /nfs/dbraw/zinc/75/51/53/570755153.db2.gz MKLPTHOUZFMDSU-UHFFFAOYSA-N -1 3 356.363 3.256 40 5 FGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCc1ccccc1Cl ZINC000010543210 263366406 /nfs/dbraw/zinc/36/64/06/263366406.db2.gz XCZFBDXROCTOPM-UHFFFAOYSA-N -1 3 354.815 3.159 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@]2([O-])C(F)(F)F ZINC000006523030 493966255 /nfs/dbraw/zinc/96/62/55/493966255.db2.gz CEAFRENTTRTJGC-MURWCNHISA-N -1 3 371.315 3.094 40 5 FGBBHM O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])c(I)cc1-2 ZINC000001699700 493798057 /nfs/dbraw/zinc/79/80/57/493798057.db2.gz PUKOBZWFPOOWJQ-UHFFFAOYSA-N -1 3 353.115 3.476 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1cccc([N+](=O)[O-])c1)[C@]2([O-])C(F)(F)F ZINC000006523034 493965683 /nfs/dbraw/zinc/96/56/83/493965683.db2.gz FDNHUUAMQMPUEX-MURWCNHISA-N -1 3 371.315 3.094 40 5 FGBBHM O=Cc1ccc(Sc2n[n-]c(COc3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000409387041 570588158 /nfs/dbraw/zinc/58/81/58/570588158.db2.gz ZAXPCAPOBUQKSO-UHFFFAOYSA-N -1 3 356.363 3.256 40 5 FGBBHM CCc1ccc(C(=O)NC(=S)[N-]c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000009064164 494114012 /nfs/dbraw/zinc/11/40/12/494114012.db2.gz UKVCPJBQZMMXKA-UHFFFAOYSA-N -1 3 359.407 3.293 40 5 FGBBHM CCOc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000006937999 207179570 /nfs/dbraw/zinc/17/95/70/207179570.db2.gz TXZYATYKOWGQEQ-UHFFFAOYSA-N -1 3 354.322 3.296 40 5 FGBBHM CC1(C)C[C@@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2O1 ZINC000013669147 494292174 /nfs/dbraw/zinc/29/21/74/494292174.db2.gz HUEHGRUZBXOYPR-CYBMUJFWSA-N -1 3 362.407 3.176 40 5 FGBBHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1F ZINC000192671522 497181047 /nfs/dbraw/zinc/18/10/47/497181047.db2.gz IXZNXVNDBJFPAE-UHFFFAOYSA-N -1 3 360.750 3.197 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@]2([O-])C(F)(F)F ZINC000409181502 499596003 /nfs/dbraw/zinc/59/60/03/499596003.db2.gz CEAFRENTTRTJGC-BCQZVRRWSA-N -1 3 371.315 3.094 40 5 FGBBHM O=[N+]([O-])c1ccc2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[n-]c2c1 ZINC000100937261 222257333 /nfs/dbraw/zinc/25/73/33/222257333.db2.gz ILTOQXPRUJJXKG-UHFFFAOYSA-N -1 3 361.295 3.439 40 5 FGBBHM O=[N+]([O-])c1ccc2[n-]c(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000100937261 222257338 /nfs/dbraw/zinc/25/73/38/222257338.db2.gz ILTOQXPRUJJXKG-UHFFFAOYSA-N -1 3 361.295 3.439 40 5 FGBBHM COc1cc2oc3ccccc3c2cc1[N-]C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000006452670 493964195 /nfs/dbraw/zinc/96/41/95/493964195.db2.gz HUASQGOGCZIAQP-UHFFFAOYSA-N -1 3 366.333 3.489 40 5 FGBBHM CC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)c(C)c1 ZINC000224582560 497051308 /nfs/dbraw/zinc/05/13/08/497051308.db2.gz XROWPXSSHQXTRV-AWEZNQCLSA-N -1 3 364.423 3.341 40 5 FGBBHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1c(F)c(F)c(OC)c(F)c1F ZINC000408622008 499593153 /nfs/dbraw/zinc/59/31/53/499593153.db2.gz PCBYTRWRXIODPD-UHFFFAOYSA-N -1 3 374.246 3.421 40 5 FGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCc1ccc(Cl)cc1 ZINC000010543391 263366412 /nfs/dbraw/zinc/36/64/12/263366412.db2.gz ACPPTULPWWSJCN-UHFFFAOYSA-N -1 3 354.815 3.159 40 5 FGBBHM C[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)c1ccc([N+](=O)[O-])cc1)N2 ZINC000409061339 570718787 /nfs/dbraw/zinc/71/87/87/570718787.db2.gz DBDWAQQFUFYGRW-MURWCNHISA-N -1 3 371.315 3.094 40 5 FGBBHM CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406590 210214309 /nfs/dbraw/zinc/21/43/09/210214309.db2.gz ITMPOTNOQYBZRF-UHFFFAOYSA-N -1 3 362.289 3.060 40 5 FGBBHM CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406590 210214312 /nfs/dbraw/zinc/21/43/12/210214312.db2.gz ITMPOTNOQYBZRF-UHFFFAOYSA-N -1 3 362.289 3.060 40 5 FGBBHM COc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000136351833 495374259 /nfs/dbraw/zinc/37/42/59/495374259.db2.gz ZFAAHXMRWYWDLD-UHFFFAOYSA-N -1 3 356.363 3.374 40 5 FGBBHM COc1ccc(=O)c2c([O-])c3c(OC)cc4c(c3oc1-2)[C@@H]1C=CO[C@@H]1O4 ZINC000006403924 210180404 /nfs/dbraw/zinc/18/04/04/210180404.db2.gz VVRUNWFPOWIBDY-WPCRTTGESA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM COc1ccc([O-])c2c(=O)c3c(OC)cc4c(c3oc12)[C@@H]1C=CO[C@@H]1O4 ZINC000006403924 210180408 /nfs/dbraw/zinc/18/04/08/210180408.db2.gz VVRUNWFPOWIBDY-WPCRTTGESA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(COc3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000409387164 263554391 /nfs/dbraw/zinc/55/43/91/263554391.db2.gz ZXWDZKXGGXKULQ-UHFFFAOYSA-N -1 3 373.350 3.351 40 5 FGBBHM O=[N+]([O-])c1ccccc1[C@H]1N=C2SC(c3ccccc3)=NN2C(=S)[N-]1 ZINC000006474818 493964746 /nfs/dbraw/zinc/96/47/46/493964746.db2.gz STXLWUCRZQYIAZ-CYBMUJFWSA-N -1 3 369.431 3.248 40 5 FGBBHM COc1cc(OC)cc(C(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)c1 ZINC000016768240 211167951 /nfs/dbraw/zinc/16/79/51/211167951.db2.gz QUHSVDNEFOROEA-UHFFFAOYSA-N -1 3 359.363 3.421 40 5 FGBBHM COc1cc(OC)cc(C(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)c1 ZINC000016768240 211167955 /nfs/dbraw/zinc/16/79/55/211167955.db2.gz QUHSVDNEFOROEA-UHFFFAOYSA-N -1 3 359.363 3.421 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@]2([O-])C(F)(F)F ZINC000006522826 493965991 /nfs/dbraw/zinc/96/59/91/493965991.db2.gz CEAFRENTTRTJGC-DDHOLCJHSA-N -1 3 371.315 3.094 40 5 FGBBHM CCc1ccc([C@@H](c2c([O-])[nH]c(=S)[n-]c2=O)[N+](CC)(CC)CC)cc1 ZINC000223813891 497042776 /nfs/dbraw/zinc/04/27/76/497042776.db2.gz HZBXDMZDFRBZOH-INIZCTEOSA-O -1 3 362.519 3.154 40 5 FGBBHM C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)c1ccc([N+](=O)[O-])cc1)N2 ZINC000409061337 570580739 /nfs/dbraw/zinc/58/07/39/570580739.db2.gz DBDWAQQFUFYGRW-LYSGOOTNSA-N -1 3 371.315 3.094 40 5 FGBBHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccc(O)cc3c12 ZINC000006567264 493967694 /nfs/dbraw/zinc/96/76/94/493967694.db2.gz KMGHWJWAKDGWQX-UHFFFAOYSA-N -1 3 357.325 3.250 40 5 FGBBHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000005378513 493927740 /nfs/dbraw/zinc/92/77/40/493927740.db2.gz XKRPPSPYJHXWHA-UHFFFAOYSA-N -1 3 369.786 3.007 40 5 FGBBHM C[C@@H]1CCCC2=C1NN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]2([O-])C(F)(F)F ZINC000409177352 570736034 /nfs/dbraw/zinc/73/60/34/570736034.db2.gz FDNHUUAMQMPUEX-LYSGOOTNSA-N -1 3 371.315 3.094 40 5 FGBBHM O=C(CSc1nnc(-c2ccccc2[O-])o1)c1ccc([N+](=O)[O-])cc1 ZINC000000850117 219331081 /nfs/dbraw/zinc/33/10/81/219331081.db2.gz WMEGBGNPXCKWRG-UHFFFAOYSA-N -1 3 357.347 3.325 40 5 FGBBHM O=c1nc2c(c[n-]c3cc(-c4ccccc4)nn32)c2nc3ccccc3n21 ZINC000016492874 220185495 /nfs/dbraw/zinc/18/54/95/220185495.db2.gz AFPYLWOJHZLQPK-UHFFFAOYSA-N -1 3 352.357 3.451 40 5 FGBBHM O=C([N-]c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000003016525 493829436 /nfs/dbraw/zinc/82/94/36/493829436.db2.gz SVUVMQBHOVFECY-UHFFFAOYSA-N -1 3 371.334 3.274 40 5 FGBBHM CC(C)CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000000825317 219326653 /nfs/dbraw/zinc/32/66/53/219326653.db2.gz ISXUWDWWGSOKIG-AWEZNQCLSA-N -1 3 359.304 3.094 40 5 FGBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000016098924 220179010 /nfs/dbraw/zinc/17/90/10/220179010.db2.gz UNQJXDZWLIHYAV-UHFFFAOYSA-N -1 3 361.423 3.304 40 5 FGBBHM CCOc1ccccc1-c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)o1 ZINC000019927171 521442123 /nfs/dbraw/zinc/44/21/23/521442123.db2.gz RZWNNLBOQXXPSH-UHFFFAOYSA-N -1 3 354.322 3.296 40 5 FGBBHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000004565357 493882792 /nfs/dbraw/zinc/88/27/92/493882792.db2.gz RFZGOTCUSAQULI-CQSZACIVSA-N -1 3 359.304 3.238 40 5 FGBBHM CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000000825318 219327138 /nfs/dbraw/zinc/32/71/38/219327138.db2.gz ISXUWDWWGSOKIG-CQSZACIVSA-N -1 3 359.304 3.094 40 5 FGBBHM COc1cc([N+](=O)[O-])ccc1[N-]C(=O)c1c(F)c(F)c(OC)c(F)c1F ZINC000016195942 494380838 /nfs/dbraw/zinc/38/08/38/494380838.db2.gz SWURSLUAOPWDAI-UHFFFAOYSA-N -1 3 374.246 3.421 40 5 FGBBHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000408738567 499594489 /nfs/dbraw/zinc/59/44/89/499594489.db2.gz MCGQFVMEZAWLSN-CQSZACIVSA-N -1 3 359.304 3.238 40 5 FGBBHM COc1ccc([N-]C(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1[N+](=O)[O-] ZINC000408619229 499593207 /nfs/dbraw/zinc/59/32/07/499593207.db2.gz AIJZJJUSMNWFJS-UHFFFAOYSA-N -1 3 374.246 3.421 40 5 FGBBHM CC(C)c1ccccc1OCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000078644029 519847445 /nfs/dbraw/zinc/84/74/45/519847445.db2.gz FOVAIXBRPWXOAL-UHFFFAOYSA-N -1 3 364.423 3.076 40 5 FGBBHM O=C1c2ccccc2[N-]/C1=c1/c2ccccc2n2c1nc1ccccc1c2=O ZINC000102176295 495123910 /nfs/dbraw/zinc/12/39/10/495123910.db2.gz DXENDDMPDZMHSQ-VXPUYCOJSA-N -1 3 363.376 3.136 40 5 FGBBHM CC(C)Oc1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000020110900 519783250 /nfs/dbraw/zinc/78/32/50/519783250.db2.gz KORWCMQFTLUQNB-UHFFFAOYSA-N -1 3 350.396 3.324 40 5 FGBBHM CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)N1 ZINC000000910609 206139334 /nfs/dbraw/zinc/13/93/34/206139334.db2.gz ICMLROSKXLTSQL-OAHLLOKOSA-N -1 3 373.331 3.023 40 5 FGBBHM Cc1cc2nn(-c3ccccc3)nc2cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000026124183 494802867 /nfs/dbraw/zinc/80/28/67/494802867.db2.gz OYGCXMSRMQVEOA-UHFFFAOYSA-N -1 3 363.333 3.482 40 5 FGBBHM C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)c1ccc([N+](=O)[O-])cc1)N2 ZINC000409061333 570718858 /nfs/dbraw/zinc/71/88/58/570718858.db2.gz DBDWAQQFUFYGRW-BCQZVRRWSA-N -1 3 371.315 3.094 40 5 FGBBHM COc1ccc(C(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)c(OC)c1 ZINC000409392001 570756030 /nfs/dbraw/zinc/75/60/30/570756030.db2.gz MPULBKRJDBULSL-UHFFFAOYSA-N -1 3 359.363 3.421 40 5 FGBBHM COc1ccc(C(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)c(OC)c1 ZINC000409392001 570756034 /nfs/dbraw/zinc/75/60/34/570756034.db2.gz MPULBKRJDBULSL-UHFFFAOYSA-N -1 3 359.363 3.421 40 5 FGBBHM O=C1c2ccccc2[N-]/C1=c1\c2ccccc2n2c1nc1ccccc1c2=O ZINC000101100339 495067661 /nfs/dbraw/zinc/06/76/61/495067661.db2.gz DXENDDMPDZMHSQ-FMQUCBEESA-N -1 3 363.376 3.136 40 5 biogenic,in-vitro FGBBHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C ZINC000182018653 206313877 /nfs/dbraw/zinc/31/38/77/206313877.db2.gz AGSYUUWEWHKVJM-UHFFFAOYSA-N -1 3 356.787 3.366 40 5 FGBBHM COc1cccc(-c2nnsc2C(=O)[N-]c2cccc([N+](=O)[O-])c2)c1 ZINC000225766980 209833960 /nfs/dbraw/zinc/83/39/60/209833960.db2.gz SXHLDIYJRJOZRO-UHFFFAOYSA-N -1 3 356.363 3.374 40 5 FGBBHM CC(C)CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)N1 ZINC000000910605 209381792 /nfs/dbraw/zinc/38/17/92/209381792.db2.gz ICMLROSKXLTSQL-HNNXBMFYSA-N -1 3 373.331 3.023 40 5 FGBBHM Cc1cc(C)c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000101280061 209222701 /nfs/dbraw/zinc/22/27/01/209222701.db2.gz HPVFIKJVVSHASK-UHFFFAOYSA-N -1 3 360.282 3.280 40 5 FGBBHM O=C1[N-]C(=O)c2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3cc(O)ccc3c12 ZINC000014855753 220134248 /nfs/dbraw/zinc/13/42/48/220134248.db2.gz COUUDSNRXUXNDW-UHFFFAOYSA-N -1 3 357.325 3.250 40 5 FGBBHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000223644983 497041175 /nfs/dbraw/zinc/04/11/75/497041175.db2.gz UTQSDWXVHQENKR-UHFFFAOYSA-N -1 3 372.786 3.066 40 5 FGBBHM COc1ccc([N-]C(=S)NC(=O)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1 ZINC000017074101 494407914 /nfs/dbraw/zinc/40/79/14/494407914.db2.gz UXLYHFITMCKJJJ-UHFFFAOYSA-N -1 3 359.407 3.347 40 5 FGBBHM CCc1ccc([C@H](c2c([O-])[nH]c(=S)[n-]c2=O)[N+](CC)(CC)CC)cc1 ZINC000223813901 497043456 /nfs/dbraw/zinc/04/34/56/497043456.db2.gz HZBXDMZDFRBZOH-MRXNPFEDSA-O -1 3 362.519 3.154 40 5 FGBBHM O=[N+]([O-])c1ccccc1[C@@H]1N=C2SC(c3ccccc3)=NN2C(=S)[N-]1 ZINC000006474814 493965128 /nfs/dbraw/zinc/96/51/28/493965128.db2.gz STXLWUCRZQYIAZ-ZDUSSCGKSA-N -1 3 369.431 3.248 40 5 FGBBHM COc1ccc(=O)c2c([O-])c3c(OC)cc4c(c3oc1-2)[C@H]1C=CO[C@@H]1O4 ZINC000013130044 494279601 /nfs/dbraw/zinc/27/96/01/494279601.db2.gz VVRUNWFPOWIBDY-LILOVNGRSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM COc1ccc([O-])c2c(=O)c3c(OC)cc4c(c3oc12)[C@H]1C=CO[C@@H]1O4 ZINC000013130044 494279603 /nfs/dbraw/zinc/27/96/03/494279603.db2.gz VVRUNWFPOWIBDY-LILOVNGRSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM CCOC(=O)c1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000078406559 521531605 /nfs/dbraw/zinc/53/16/05/521531605.db2.gz WGFGKCZQTWHODL-UHFFFAOYSA-N -1 3 362.289 3.060 40 5 FGBBHM CCOC(=O)c1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000078406559 521531611 /nfs/dbraw/zinc/53/16/11/521531611.db2.gz WGFGKCZQTWHODL-UHFFFAOYSA-N -1 3 362.289 3.060 40 5 FGBBHM O=C(CSc1n[n-]c(COc2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000409384873 570755126 /nfs/dbraw/zinc/75/51/26/570755126.db2.gz GJMDIYKXNJCAQX-UHFFFAOYSA-N -1 3 370.390 3.267 40 5 FGBBHM COc1ccc(C(=O)[N-]c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000006405193 207138811 /nfs/dbraw/zinc/13/88/11/207138811.db2.gz FZRMOSNVWUUJHD-UHFFFAOYSA-N -1 3 351.702 3.417 40 5 FGBBHM COc1ccc(=O)c2c([O-])c3c(OC)cc4c(c3oc1-2)[C@@H]1C=CO[C@H]1O4 ZINC000013130045 494279172 /nfs/dbraw/zinc/27/91/72/494279172.db2.gz VVRUNWFPOWIBDY-RLBGWGEZSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM COc1ccc([O-])c2c(=O)c3c(OC)cc4c(c3oc12)[C@@H]1C=CO[C@H]1O4 ZINC000013130045 494279175 /nfs/dbraw/zinc/27/91/75/494279175.db2.gz VVRUNWFPOWIBDY-RLBGWGEZSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)[n-]2)cc1[N+](=O)[O-] ZINC000408583860 499592532 /nfs/dbraw/zinc/59/25/32/499592532.db2.gz XWLVONATDWPJCY-UHFFFAOYSA-N -1 3 359.367 3.012 40 5 FGBBHM Cc1ccc(NC(=O)CSc2nc(-c3ccco3)n[n-]2)cc1[N+](=O)[O-] ZINC000408583860 499592533 /nfs/dbraw/zinc/59/25/33/499592533.db2.gz XWLVONATDWPJCY-UHFFFAOYSA-N -1 3 359.367 3.012 40 5 FGBBHM Cc1ccc(NC(=O)CSc2n[n-]c(-c3ccco3)n2)cc1[N+](=O)[O-] ZINC000408583860 499592535 /nfs/dbraw/zinc/59/25/35/499592535.db2.gz XWLVONATDWPJCY-UHFFFAOYSA-N -1 3 359.367 3.012 40 5 FGBBHM CC1(C)C[C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2O1 ZINC000013669148 494292669 /nfs/dbraw/zinc/29/26/69/494292669.db2.gz HUEHGRUZBXOYPR-ZDUSSCGKSA-N -1 3 362.407 3.176 40 5 FGBBHM O=Cc1ccc(Sc2n[n-]c(COc3ccccc3F)n2)c([N+](=O)[O-])c1 ZINC000409384839 570588093 /nfs/dbraw/zinc/58/80/93/570588093.db2.gz FFFOGOYTISZBJZ-UHFFFAOYSA-N -1 3 374.353 3.395 40 5 FGBBHM COc1ccc(-c2nnsc2C(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000225762774 497074667 /nfs/dbraw/zinc/07/46/67/497074667.db2.gz FQWURXMCYSICSO-UHFFFAOYSA-N -1 3 356.363 3.374 40 5 FGBBHM COc1ccc(=O)c2c([O-])c3c(OC)cc4c(c3oc1-2)[C@H]1C=CO[C@H]1O4 ZINC000013130042 211023586 /nfs/dbraw/zinc/02/35/86/211023586.db2.gz VVRUNWFPOWIBDY-YLVJLNSGSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM COc1ccc([O-])c2c(=O)c3c(OC)cc4c(c3oc12)[C@H]1C=CO[C@H]1O4 ZINC000013130042 211023591 /nfs/dbraw/zinc/02/35/91/211023591.db2.gz VVRUNWFPOWIBDY-YLVJLNSGSA-N -1 3 354.314 3.015 40 5 in-vitro FGBBHM Cc1ccc2[nH]c(=NC(=S)[N-]C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000005008060 219639175 /nfs/dbraw/zinc/63/91/75/219639175.db2.gz IAMSVRRQDPPEJG-UHFFFAOYSA-N -1 3 372.431 3.062 40 5 FGBBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000021596262 220360697 /nfs/dbraw/zinc/36/06/97/220360697.db2.gz RANGLAOOGSIFBT-UHFFFAOYSA-N -1 3 359.407 3.347 40 5 FGBBHM Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-] ZINC000005815061 493943602 /nfs/dbraw/zinc/94/36/02/493943602.db2.gz GZEVMOKVILDTQK-UHFFFAOYSA-N -1 3 371.758 3.266 40 5 FGBBHM O=C(Cc1ccc([N+](=O)[O-])cc1)Sc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000409392759 570588121 /nfs/dbraw/zinc/58/81/21/570588121.db2.gz RSBHOZHSCLEUKO-UHFFFAOYSA-N -1 3 358.335 3.241 40 5 FGBBHM O=C(Cc1ccc([N+](=O)[O-])cc1)Sc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000409392759 570588122 /nfs/dbraw/zinc/58/81/22/570588122.db2.gz RSBHOZHSCLEUKO-UHFFFAOYSA-N -1 3 358.335 3.241 40 5 FGBBHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000004565358 493882338 /nfs/dbraw/zinc/88/23/38/493882338.db2.gz RFZGOTCUSAQULI-AWEZNQCLSA-N -1 3 359.304 3.238 40 5 FGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1cccc2ccccc21 ZINC000223530064 497038305 /nfs/dbraw/zinc/03/83/05/497038305.db2.gz NTCJUZSPVLHCTF-UHFFFAOYSA-N -1 3 372.402 3.105 40 5 FGBBHM O=C([N-]c1nnc(C(F)(F)F)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003151637 210080375 /nfs/dbraw/zinc/08/03/75/210080375.db2.gz RNSBECREKVNXEN-UHFFFAOYSA-N -1 3 352.681 3.371 40 5 FGBBHM COc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)ccc1F ZINC000008041005 494062542 /nfs/dbraw/zinc/06/25/42/494062542.db2.gz UQFNMIMHGBPAEH-UHFFFAOYSA-N -1 3 360.750 3.197 40 5 FGBBHM COc1c([O-])ccc2c(=O)c3c(O)cc4c(c3n(C)c21)C=CC(C)(C)O4 ZINC000014927070 220136077 /nfs/dbraw/zinc/13/60/77/220136077.db2.gz DIDVBISMWJGFOF-UHFFFAOYSA-N -1 3 353.374 3.296 40 5 endogenous,in-man FGBBHM CC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)cc1 ZINC000020110424 211268123 /nfs/dbraw/zinc/26/81/23/211268123.db2.gz XRZVOLBQFWVOAT-AWEZNQCLSA-N -1 3 350.396 3.033 40 5 FGBBHM O=[N+]([O-])c1ccc(OCc2nc(-c3ccc(Br)o3)n[n-]2)cc1 ZINC000064873718 212048626 /nfs/dbraw/zinc/04/86/26/212048626.db2.gz JXTDKKBVVCHLMH-UHFFFAOYSA-N -1 3 365.143 3.314 40 5 FGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc2ccccc2c1 ZINC000015362099 220152912 /nfs/dbraw/zinc/15/29/12/220152912.db2.gz DLIKOHZLUIABMH-UHFFFAOYSA-N -1 3 372.402 3.105 40 5 FGBBHM COc1ccc(-c2ccc(CO)o2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000020139750 523134200 /nfs/dbraw/zinc/13/42/00/523134200.db2.gz XAISKRXXYFUOGZ-UHFFFAOYSA-N -1 3 358.306 3.201 40 5 FGBBHM C[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)c1ccc([N+](=O)[O-])cc1)N2 ZINC000409061334 570580754 /nfs/dbraw/zinc/58/07/54/570580754.db2.gz DBDWAQQFUFYGRW-DDHOLCJHSA-N -1 3 371.315 3.094 40 5 FGBBHM CCOc1ccc([N-]C(=S)NC(=O)C=Cc2ccco2)c([N+](=O)[O-])c1 ZINC000005004086 263337411 /nfs/dbraw/zinc/33/74/11/263337411.db2.gz IFCNZIDUSLSLDF-SOFGYWHQSA-N -1 3 361.379 3.113 40 5 FGBBHM CCOc1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010674795 494158254 /nfs/dbraw/zinc/15/82/54/494158254.db2.gz PKDNNLKWURHGQJ-LBPRGKRZSA-N -1 3 350.396 3.033 40 5 FGBBHM O=C1[N-]C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000409012768 499595644 /nfs/dbraw/zinc/59/56/44/499595644.db2.gz KMSJZTRZNMNTFB-QGOAFFKASA-N -1 3 374.356 3.483 40 5 FGBBHM CCOc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000192726227 222620889 /nfs/dbraw/zinc/62/08/89/222620889.db2.gz MIBRAZALUPUAHH-UHFFFAOYSA-N -1 3 356.787 3.448 40 5 FGBBHM O=C(CSc1nnc(-c2ccc([O-])cc2)o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004950779 219630405 /nfs/dbraw/zinc/63/04/05/219630405.db2.gz DRNOSPUBBJJIQP-UHFFFAOYSA-N -1 3 372.362 3.081 40 5 FGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CC12CC3CC(CC(C3)C1)C2 ZINC000005445488 493931117 /nfs/dbraw/zinc/93/11/17/493931117.db2.gz DIMDBDZEYWJOOB-UHFFFAOYSA-N -1 3 350.440 3.090 40 5 FGBBHM CCOc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010674785 494158318 /nfs/dbraw/zinc/15/83/18/494158318.db2.gz PKDNNLKWURHGQJ-GFCCVEGCSA-N -1 3 350.396 3.033 40 5 FGBBHM CC[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)cc1 ZINC000020110423 220313707 /nfs/dbraw/zinc/31/37/07/220313707.db2.gz XRZVOLBQFWVOAT-CQSZACIVSA-N -1 3 350.396 3.033 40 5 FGBBHM