smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)[N-]c2nnc(-c3ccncc3)s2)cc1[N+](=O)[O-] ZINC000004749964 204161966 /nfs/dbraw/zinc/16/19/66/204161966.db2.gz ASYZTXBXLGRNRT-UHFFFAOYSA-N -1 3 357.351 2.769 50 5 FFBAHM COc1cc([N-]C(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc(OC)c1OC ZINC000004937537 204177748 /nfs/dbraw/zinc/17/77/48/204177748.db2.gz VNUWAWASFQBOKY-UHFFFAOYSA-N -1 3 365.342 2.984 50 5 FFBAHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005199088 204197780 /nfs/dbraw/zinc/19/77/80/204197780.db2.gz FIRIJGWVRPUYPH-UHFFFAOYSA-N -1 3 358.741 2.650 50 5 FFBAHM Cc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c(C)c1 ZINC000103945263 206236750 /nfs/dbraw/zinc/23/67/50/206236750.db2.gz PEODFDAIUIXEHI-RDJZCZTQSA-N -1 3 365.345 2.504 50 5 FFBAHM Cc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c(C)c1 ZINC000103945263 206236753 /nfs/dbraw/zinc/23/67/53/206236753.db2.gz PEODFDAIUIXEHI-RDJZCZTQSA-N -1 3 365.345 2.504 50 5 FFBAHM O=C(c1cccc([N+](=O)[O-])c1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000001212550 506256814 /nfs/dbraw/zinc/25/68/14/506256814.db2.gz JMNAMCJDPQGZKJ-FZMZJTMJSA-N -1 3 357.288 2.848 50 5 FFBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 ZINC000020895473 507237092 /nfs/dbraw/zinc/23/70/92/507237092.db2.gz OLZYYYWBRODOPN-OAHLLOKOSA-N -1 3 374.378 2.856 50 5 FFBAHM CCCCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000078876370 507914188 /nfs/dbraw/zinc/91/41/88/507914188.db2.gz WGCDBGTXWYVHHN-UHFFFAOYSA-N -1 3 351.222 2.826 50 5 FFBAHM COc1ccc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000100951555 508240483 /nfs/dbraw/zinc/24/04/83/508240483.db2.gz SRPBHLBPXCGCCV-UHFFFAOYSA-N -1 3 362.254 2.672 50 5 FFBAHM O=[N+]([O-])c1ccc(=NNS(=O)(=O)c2cc(Cl)ccc2Cl)[n-]c1 ZINC000004419298 204138847 /nfs/dbraw/zinc/13/88/47/204138847.db2.gz XFLBUWGBNRNFRL-UHFFFAOYSA-N -1 3 363.182 2.602 50 5 FFBAHM O=[N+]([O-])c1ccc(=N[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)[nH]c1 ZINC000004419298 204138851 /nfs/dbraw/zinc/13/88/51/204138851.db2.gz XFLBUWGBNRNFRL-UHFFFAOYSA-N -1 3 363.182 2.602 50 5 FFBAHM Cc1cc(OC(=O)c2ccccc2Br)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248363 206172362 /nfs/dbraw/zinc/17/23/62/206172362.db2.gz CHADLJZHBICJKC-UHFFFAOYSA-N -1 3 353.128 2.573 50 5 FFBAHM COc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1OC ZINC000004663733 206237606 /nfs/dbraw/zinc/23/76/06/206237606.db2.gz QAEPRMCWMSPOGH-UHFFFAOYSA-N -1 3 361.379 2.739 50 5 FFBAHM O=C(Nc1cccc(Cn2ccnc2)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000025180181 507472228 /nfs/dbraw/zinc/47/22/28/507472228.db2.gz DPVSCAOETLBVQR-UHFFFAOYSA-N -1 3 362.349 2.968 50 5 FFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCSCc1ccccc1 ZINC000002980726 506305218 /nfs/dbraw/zinc/30/52/18/506305218.db2.gz WURNCWCZLVLDOK-UHFFFAOYSA-N -1 3 352.437 2.807 50 5 FFBAHM COc1ccc(-c2nonc2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008916417 204349423 /nfs/dbraw/zinc/34/94/23/204349423.db2.gz PNONYFUWTZJWJU-UHFFFAOYSA-N -1 3 370.321 2.914 50 5 FFBAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003272232 206158991 /nfs/dbraw/zinc/15/89/91/206158991.db2.gz YHFXSELUEKPMRQ-UHFFFAOYSA-N -1 3 350.714 2.749 50 5 FFBAHM Cc1cc(OC(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248365 206172814 /nfs/dbraw/zinc/17/28/14/206172814.db2.gz UYEZBTTYQGXRFS-UHFFFAOYSA-N -1 3 353.128 2.573 50 5 FFBAHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCC2 ZINC000004070298 206166707 /nfs/dbraw/zinc/16/67/07/206166707.db2.gz DYXDQEDGCDTXNW-UHFFFAOYSA-N -1 3 351.409 2.948 50 5 FFBAHM O=C(c1cccc([N+](=O)[O-])c1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000001212554 506256124 /nfs/dbraw/zinc/25/61/24/506256124.db2.gz JMNAMCJDPQGZKJ-SMDDNHRTSA-N -1 3 357.288 2.848 50 5 FFBAHM COC(=O)c1sccc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002084704 204025908 /nfs/dbraw/zinc/02/59/08/204025908.db2.gz ROIUWRRTHUCPCS-UHFFFAOYSA-N -1 3 351.296 2.603 50 5 FFBAHM Nc1nc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nn1-c1ccccc1 ZINC000002249147 204029971 /nfs/dbraw/zinc/02/99/71/204029971.db2.gz UGKCLDMCDCYWQF-UHFFFAOYSA-N -1 3 358.745 2.663 50 5 FFBAHM CC(C)COCCC[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000013010502 209575986 /nfs/dbraw/zinc/57/59/86/209575986.db2.gz YVOZOEUDIXMLAT-UHFFFAOYSA-N -1 3 350.824 2.589 50 5 FFBAHM CC(=O)Nc1ccc(C)cc1NC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000068191733 507143826 /nfs/dbraw/zinc/14/38/26/507143826.db2.gz SYKOWLFIFAQMMF-UHFFFAOYSA-N -1 3 353.338 2.990 50 5 FFBAHM COc1ccc(S(=O)(=O)[N-]CC2(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000023435945 507354486 /nfs/dbraw/zinc/35/44/86/507354486.db2.gz BJDRWOBCSIWVKH-UHFFFAOYSA-N -1 3 362.407 2.614 50 5 FFBAHM Cc1cc(C(=O)N2NC(C3CC3)=C[C@@]2([O-])C(F)(F)F)ccc1[N+](=O)[O-] ZINC000004178891 207004415 /nfs/dbraw/zinc/00/44/15/207004415.db2.gz CSSXDVLYMNYVJB-CQSZACIVSA-N -1 3 357.288 2.766 50 5 FFBAHM CCCCn1nnc([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000002865914 506298409 /nfs/dbraw/zinc/29/84/09/506298409.db2.gz CQSLXNMQQRCMKN-UHFFFAOYSA-N -1 3 356.342 2.894 50 5 FFBAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000018240402 507148610 /nfs/dbraw/zinc/14/86/10/507148610.db2.gz IMURLUBIDTVTPB-HNNXBMFYSA-N -1 3 368.305 2.725 50 5 FFBAHM CC1=NN(c2ccccc2)C(=O)C1=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000018240402 507148616 /nfs/dbraw/zinc/14/86/16/507148616.db2.gz IMURLUBIDTVTPB-HNNXBMFYSA-N -1 3 368.305 2.725 50 5 FFBAHM O=C([N-]c1ncc([N+](=O)[O-])s1)c1cc2c(nc3ccccn3c2=O)s1 ZINC000096347272 508213564 /nfs/dbraw/zinc/21/35/64/508213564.db2.gz NHCDKRZCHKLXGC-UHFFFAOYSA-N -1 3 373.375 2.526 50 5 FFBAHM Cc1cc(C(F)F)n2nc(C(=O)[N-]c3ccc(F)c([N+](=O)[O-])c3)nc2n1 ZINC000001005631 219352998 /nfs/dbraw/zinc/35/29/98/219352998.db2.gz DCHBMCJJCYCMTG-UHFFFAOYSA-N -1 3 366.259 2.670 50 5 FFBAHM O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000226761557 209368264 /nfs/dbraw/zinc/36/82/64/209368264.db2.gz WVLRBYLKNTXSLT-AWEZNQCLSA-N -1 3 363.329 2.537 50 5 FFBAHM O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000001212399 506257304 /nfs/dbraw/zinc/25/73/04/506257304.db2.gz KTEOIVMFGWSIHU-SWLSCSKDSA-N -1 3 371.315 2.777 50 5 FFBAHM O=C([N-]n1cnc2sc3c(c2c1=O)CCCC3)c1ccc([N+](=O)[O-])cc1 ZINC000002798623 506293519 /nfs/dbraw/zinc/29/35/19/506293519.db2.gz MJVBBSCYWLIWIC-UHFFFAOYSA-N -1 3 370.390 2.629 50 5 FFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccccc1Cl ZINC000030835729 208006465 /nfs/dbraw/zinc/00/64/65/208006465.db2.gz OFLFGIJIFAUNIP-UHFFFAOYSA-N -1 3 356.787 2.606 50 5 FFBAHM Cc1ccc(SCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002985727 506305982 /nfs/dbraw/zinc/30/59/82/506305982.db2.gz ZJKRXGWDDPTCDP-UHFFFAOYSA-N -1 3 352.437 2.974 50 5 FFBAHM Cc1cccc(OCC[N-]S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c1 ZINC000046034205 209328973 /nfs/dbraw/zinc/32/89/73/209328973.db2.gz RRQIMBHNDPXXMY-UHFFFAOYSA-N -1 3 350.396 2.569 50 5 FFBAHM COc1ccc([C@H](C[N+](=O)[O-])c2c(=O)[nH][n-]c2-c2ccccc2O)cc1 ZINC000004649735 207034346 /nfs/dbraw/zinc/03/43/46/207034346.db2.gz BRIZBOSOUSYVRZ-AWEZNQCLSA-N -1 3 355.350 2.905 50 5 FFBAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005693656 207112348 /nfs/dbraw/zinc/11/23/48/207112348.db2.gz JEWNVVACWLHXAY-UHFFFAOYSA-N -1 3 350.714 2.749 50 5 FFBAHM Cc1c(C(=O)N2NC(C3CC3)=C[C@@]2([O-])C(F)(F)F)cccc1[N+](=O)[O-] ZINC000000651720 506226561 /nfs/dbraw/zinc/22/65/61/506226561.db2.gz PMYPQFGNTMMJRH-CQSZACIVSA-N -1 3 357.288 2.766 50 5 FFBAHM Cc1ccc(C(=O)N2NC(C3CC3)=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-] ZINC000000651695 209374225 /nfs/dbraw/zinc/37/42/25/209374225.db2.gz YPSVMXUOBUOBHI-AWEZNQCLSA-N -1 3 357.288 2.766 50 5 FFBAHM COc1ccc([C@@H](C[N+](=O)[O-])c2c(=O)[nH][n-]c2-c2ccccc2O)cc1 ZINC000004641258 207033818 /nfs/dbraw/zinc/03/38/18/207033818.db2.gz BRIZBOSOUSYVRZ-CQSZACIVSA-N -1 3 355.350 2.905 50 5 FFBAHM CCN(CC)C(=O)COc1cc(=O)c2c([O-])c3cc(OC)ccc3oc-2c1 ZINC000012895831 211004367 /nfs/dbraw/zinc/00/43/67/211004367.db2.gz AILUKKSULMKYGB-UHFFFAOYSA-N -1 3 371.389 2.908 50 5 biogenic FFBAHM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc1ccc(OC)cc1c2=O ZINC000012895831 211004368 /nfs/dbraw/zinc/00/43/68/211004368.db2.gz AILUKKSULMKYGB-UHFFFAOYSA-N -1 3 371.389 2.908 50 5 biogenic FFBAHM COc1cc(OC)cc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000004330104 506373416 /nfs/dbraw/zinc/37/34/16/506373416.db2.gz KVVQBZNGLVUKQR-UHFFFAOYSA-N -1 3 370.321 2.914 50 5 FFBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004143328 506363049 /nfs/dbraw/zinc/36/30/49/506363049.db2.gz WLFRKALHVPBUGY-UHFFFAOYSA-N -1 3 357.731 2.957 50 5 FFBAHM COc1ccc(-n2c([C@H](C)n3nc(C)c([N+](=O)[O-])c3C)n[n-]c2=S)cc1 ZINC000005425091 506441048 /nfs/dbraw/zinc/44/10/48/506441048.db2.gz PFWAGGOPWGRCFP-NSHDSACASA-N -1 3 374.426 2.895 50 5 FFBAHM Cc1nn(Cc2ccc(C(=O)Nc3ncccc3[O-])cc2)c(C)c1[N+](=O)[O-] ZINC000022264200 211345390 /nfs/dbraw/zinc/34/53/90/211345390.db2.gz ABPNLBQVBZOYRQ-UHFFFAOYSA-N -1 3 367.365 2.809 50 5 FFBAHM O=C(c1cccc([N+](=O)[O-])c1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000001212553 210335685 /nfs/dbraw/zinc/33/56/85/210335685.db2.gz JMNAMCJDPQGZKJ-RISCZKNCSA-N -1 3 357.288 2.848 50 5 FFBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1ccc(Cl)cc1 ZINC000032400725 506248856 /nfs/dbraw/zinc/24/88/56/506248856.db2.gz GLGSLDGYJQHSJC-UHFFFAOYSA-N -1 3 356.787 2.735 50 5 FFBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C[C@H]1Cc2ccccc2O1 ZINC000026865367 507615107 /nfs/dbraw/zinc/61/51/07/507615107.db2.gz QMZIAYCOHBBECT-GFCCVEGCSA-N -1 3 368.798 2.530 50 5 FFBAHM O=C(c1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000004725161 506392177 /nfs/dbraw/zinc/39/21/77/506392177.db2.gz KVXMFALNGFOCRG-SMDDNHRTSA-N -1 3 357.288 2.848 50 5 FFBAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005700405 506454753 /nfs/dbraw/zinc/45/47/53/506454753.db2.gz RKVGAZLKNCMQPC-UHFFFAOYSA-N -1 3 350.714 2.749 50 5 FFBAHM CCCNC(=O)c1ccccc1NC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040080054 211484759 /nfs/dbraw/zinc/48/47/59/211484759.db2.gz PMSKHFGZPWRPMI-UHFFFAOYSA-N -1 3 367.365 2.863 50 5 FFBAHM O=C([N-]c1nc(-c2ccc(F)cc2F)cs1)c1n[nH]cc1[N+](=O)[O-] ZINC000006447973 506483218 /nfs/dbraw/zinc/48/32/18/506483218.db2.gz MJESQTYFGAWSJJ-UHFFFAOYSA-N -1 3 351.294 2.972 50 5 FFBAHM O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000003166493 506310814 /nfs/dbraw/zinc/31/08/14/506310814.db2.gz ZNNDXCMITIUCOL-CQSZACIVSA-N -1 3 363.329 2.949 50 5 FFBAHM CCOC(=O)c1cc(C(=O)[N-]c2nnc(C3CC3)s2)cc([N+](=O)[O-])c1 ZINC000009337593 506691243 /nfs/dbraw/zinc/69/12/43/506691243.db2.gz AEOUMTMQBLTNHT-UHFFFAOYSA-N -1 3 362.367 2.753 50 5 FFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCSCc1ccsc1 ZINC000009389926 506696041 /nfs/dbraw/zinc/69/60/41/506696041.db2.gz PILRATDZQLMMQF-UHFFFAOYSA-N -1 3 358.466 2.868 50 5 FFBAHM CCCc1ccc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000030835756 507813548 /nfs/dbraw/zinc/81/35/48/507813548.db2.gz LQXSDKMBUMOYRP-UHFFFAOYSA-N -1 3 364.423 2.905 50 5 FFBAHM Cc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c(C)c1 ZINC000103945272 222347649 /nfs/dbraw/zinc/34/76/49/222347649.db2.gz PEODFDAIUIXEHI-NVXWUHKLSA-N -1 3 365.345 2.504 50 5 FFBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCOc2ccccc2)c1 ZINC000004844778 506399403 /nfs/dbraw/zinc/39/94/03/506399403.db2.gz ODILYHRPIZZMJX-UHFFFAOYSA-N -1 3 356.787 2.606 50 5 FFBAHM O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000001212398 219390180 /nfs/dbraw/zinc/39/01/80/219390180.db2.gz KTEOIVMFGWSIHU-DOMZBBRYSA-N -1 3 371.315 2.777 50 5 FFBAHM Cc1c(Br)c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)nn1C ZINC000002763556 506291888 /nfs/dbraw/zinc/29/18/88/506291888.db2.gz JBILLVXIRVKYQH-UHFFFAOYSA-N -1 3 357.139 2.791 50 5 FFBAHM COc1ccc(-c2nc3cc4c(cc3[n-]2)[n+]([O-])c2ccccc2[n+]4[O-])cc1 ZINC000005318688 506435870 /nfs/dbraw/zinc/43/58/70/506435870.db2.gz UGJUZNJZBDJLGZ-UHFFFAOYSA-N -1 3 358.357 2.812 50 5 FFBAHM O=C(c1cccc([N+](=O)[O-])c1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000001212556 219390170 /nfs/dbraw/zinc/39/01/70/219390170.db2.gz JMNAMCJDPQGZKJ-BXUZGUMPSA-N -1 3 357.288 2.848 50 5 FFBAHM O=c1nc2c3ccccc3ncn2nc1C=C([O-])c1ccccc1Cl ZINC000014241046 220118411 /nfs/dbraw/zinc/11/84/11/220118411.db2.gz ZROONTMFLVBZKA-UHFFFAOYSA-N -1 3 350.765 2.717 50 5 FFBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1[n-]cnc1C(=O)NC1CCCCC1 ZINC000008683310 506662755 /nfs/dbraw/zinc/66/27/55/506662755.db2.gz ZEOLQVBAXYCROP-UHFFFAOYSA-N -1 3 357.370 2.633 50 5 FFBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[n-]c1C(=O)NC1CCCCC1 ZINC000008683310 506662757 /nfs/dbraw/zinc/66/27/57/506662757.db2.gz ZEOLQVBAXYCROP-UHFFFAOYSA-N -1 3 357.370 2.633 50 5 FFBAHM Cc1cc(C)cc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000023143526 507333612 /nfs/dbraw/zinc/33/36/12/507333612.db2.gz KVKYEKWKYRPBPT-UHFFFAOYSA-N -1 3 350.396 2.569 50 5 FFBAHM O=C([N-]C(=S)N=c1[nH]c2ccccc2s1)c1ccccc1[N+](=O)[O-] ZINC000004520463 506380986 /nfs/dbraw/zinc/38/09/86/506380986.db2.gz IAZYYBCDMRWTDR-UHFFFAOYSA-N -1 3 358.404 2.753 50 5 FFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccsc1-n1cccc1 ZINC000040155793 506476257 /nfs/dbraw/zinc/47/62/57/506476257.db2.gz VEKJIMYDMUDDEL-UHFFFAOYSA-N -1 3 363.420 2.926 50 5 FFBAHM CN1CCN(CCCn2c(=O)c3cc4ccccc4cc3[n-]c2=S)CC1 ZINC000020644356 507229260 /nfs/dbraw/zinc/22/92/60/507229260.db2.gz MAGSNCZTIISPQJ-UHFFFAOYSA-N -1 3 368.506 2.850 50 5 FFBAHM Cc1c(C(=O)N2NC(C3CC3)=C[C@]2([O-])C(F)(F)F)cccc1[N+](=O)[O-] ZINC000000651718 219309061 /nfs/dbraw/zinc/30/90/61/219309061.db2.gz PMYPQFGNTMMJRH-AWEZNQCLSA-N -1 3 357.288 2.766 50 5 FFBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1ccccc1Cl ZINC000032401895 506248870 /nfs/dbraw/zinc/24/88/70/506248870.db2.gz RTCZSTCVVLWJHA-UHFFFAOYSA-N -1 3 356.787 2.735 50 5 FFBAHM Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([O-])c1 ZINC000009616440 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360.457 2.558 50 5 FFBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)S1 ZINC000002461336 506279691 /nfs/dbraw/zinc/27/96/91/506279691.db2.gz QCPYVXRTLMRYOQ-OTAKNEKHSA-N -1 3 368.802 2.503 50 5 FFBAHM CCOc1ccc(Cl)cc1C=Cc1[n-]c2ncnn2c(=O)c1[N+](=O)[O-] ZINC000033703581 506361047 /nfs/dbraw/zinc/36/10/47/506361047.db2.gz CGDLDVUASFSFEH-HWKANZROSA-N -1 3 361.745 2.961 50 5 FFBAHM COc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)cc1OC ZINC000005372339 506439719 /nfs/dbraw/zinc/43/97/19/506439719.db2.gz RVIAPHTXKZFDOX-UHFFFAOYSA-N -1 3 370.321 2.914 50 5 FFBAHM Cc1sc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000024897180 211416134 /nfs/dbraw/zinc/41/61/34/211416134.db2.gz YYVIIVKYNJTXQC-UHFFFAOYSA-N -1 3 355.397 2.589 50 5 FFBAHM Cc1cc(C(=O)N2NC(C3CC3)=C[C@]2([O-])C(F)(F)F)ccc1[N+](=O)[O-] ZINC000004178892 506364092 /nfs/dbraw/zinc/36/40/92/506364092.db2.gz CSSXDVLYMNYVJB-AWEZNQCLSA-N -1 3 357.288 2.766 50 5 FFBAHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@H](c1ccsc1)N(C)C ZINC000046033665 507065895 /nfs/dbraw/zinc/06/58/95/507065895.db2.gz NGXVFBIZRNBEIY-CQSZACIVSA-N -1 3 369.468 2.546 50 5 FFBAHM CCSc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)s1 ZINC000005199179 210607142 /nfs/dbraw/zinc/60/71/42/210607142.db2.gz ROJWYGFDNBTDEG-UHFFFAOYSA-N -1 3 353.429 2.877 50 5 FFBAHM COc1ccc(-c2nonc2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000011913835 506803912 /nfs/dbraw/zinc/80/39/12/506803912.db2.gz BNSPJDXTIBQXKY-UHFFFAOYSA-N -1 3 370.321 2.914 50 5 FFBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 ZINC000020895549 211299611 /nfs/dbraw/zinc/29/96/11/211299611.db2.gz BJXLKFMVYHTHBP-HNNXBMFYSA-N -1 3 374.378 2.856 50 5 FFBAHM CC(C)CC[C@H](C)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000032895368 506307713 /nfs/dbraw/zinc/30/77/13/506307713.db2.gz OOMOHJAYGPKCNF-LBPRGKRZSA-N -1 3 372.443 2.859 50 5 FFBAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000004078786 506356259 /nfs/dbraw/zinc/35/62/59/506356259.db2.gz FVHJAVCXENAJOF-UHFFFAOYSA-N -1 3 367.342 2.945 50 5 FFBAHM CC(C)CC[C@@H](C)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000032895367 506306621 /nfs/dbraw/zinc/30/66/21/506306621.db2.gz OOMOHJAYGPKCNF-GFCCVEGCSA-N -1 3 372.443 2.859 50 5 FFBAHM O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000226761551 509403721 /nfs/dbraw/zinc/40/37/21/509403721.db2.gz WVLRBYLKNTXSLT-CQSZACIVSA-N -1 3 363.329 2.537 50 5 FFBAHM O=C([N-]c1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc([N+](=O)[O-])o1 ZINC000005140163 210601802 /nfs/dbraw/zinc/60/18/02/210601802.db2.gz SKCUUQKKDLCTAT-UHFFFAOYSA-N -1 3 368.349 2.876 50 5 FFBAHM Cc1ccc2c(c1)nc1c3ccc4c(=O)[n-]c(=O)c5ccc(c(=O)n21)c3c45 ZINC000000629084 210252833 /nfs/dbraw/zinc/25/28/33/210252833.db2.gz UTKNJTHGYOGYSD-UHFFFAOYSA-N -1 3 353.337 2.540 50 5 FFBAHM COc1cccc2c([O-])c3c(=O)cc(OCC(=O)OC(C)C)cc-3oc12 ZINC000008235660 506634931 /nfs/dbraw/zinc/63/49/31/506634931.db2.gz QRBDPEJMKXGTGY-UHFFFAOYSA-N -1 3 358.346 2.991 50 5 biogenic FFBAHM COc1cccc2c(=O)c3c([O-])cc(OCC(=O)OC(C)C)cc3oc12 ZINC000008235660 506634937 /nfs/dbraw/zinc/63/49/37/506634937.db2.gz QRBDPEJMKXGTGY-UHFFFAOYSA-N -1 3 358.346 2.991 50 5 biogenic FFBAHM Cc1ccc(NC(=O)CCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c([O-])c1 ZINC000008771266 506669166 /nfs/dbraw/zinc/66/91/66/506669166.db2.gz BXBFMVOJXWVFII-UHFFFAOYSA-N -1 3 357.322 2.546 50 5 FFBAHM Cc1nc2cc([N-]S(=O)(=O)CCc3ccccc3[N+](=O)[O-])ccc2n1C ZINC000089721619 507859416 /nfs/dbraw/zinc/85/94/16/507859416.db2.gz BOWNUVSWCISZAL-UHFFFAOYSA-N -1 3 374.422 2.774 50 5 FFBAHM COC(=O)c1cc(C(=O)[N-]c2nnc(C(C)(C)C)s2)cc([N+](=O)[O-])c1 ZINC000002991647 219480218 /nfs/dbraw/zinc/48/02/18/219480218.db2.gz SUAIPJKWKYHPKE-UHFFFAOYSA-N -1 3 364.383 2.783 50 5 FFBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 ZINC000020895547 211298462 /nfs/dbraw/zinc/29/84/62/211298462.db2.gz BJXLKFMVYHTHBP-OAHLLOKOSA-N -1 3 374.378 2.856 50 5 FFBAHM Cc1c(C(=O)Nc2ccc(F)c([N-]S(C)(=O)=O)c2)cccc1[N+](=O)[O-] ZINC000012911613 211007804 /nfs/dbraw/zinc/00/78/04/211007804.db2.gz WCXSJKORCOBMDE-UHFFFAOYSA-N -1 3 367.358 2.666 50 5 FFBAHM CCOC(=O)c1cnn(-c2ccccc2)c1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000001122140 210319287 /nfs/dbraw/zinc/31/92/87/210319287.db2.gz PPTQFUVKBSSMME-UHFFFAOYSA-N -1 3 370.321 2.803 50 5 FFBAHM O=C(c1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000004725158 506390900 /nfs/dbraw/zinc/39/09/00/506390900.db2.gz KVXMFALNGFOCRG-BXUZGUMPSA-N -1 3 357.288 2.848 50 5 FFBAHM COC(=O)c1ccsc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008618121 506660958 /nfs/dbraw/zinc/66/09/58/506660958.db2.gz XFPYZJQQAWFWSU-UHFFFAOYSA-N -1 3 351.296 2.603 50 5 FFBAHM COc1cc(OC)cc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c1 ZINC000004090909 506359193 /nfs/dbraw/zinc/35/91/93/506359193.db2.gz HEHAJNQVBZSNFZ-UHFFFAOYSA-N -1 3 361.379 2.739 50 5 FFBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3CCCCC3)n2)c1 ZINC000005025523 506416031 /nfs/dbraw/zinc/41/60/31/506416031.db2.gz HYGZRQCVAOIELA-UHFFFAOYSA-N -1 3 374.401 2.718 50 5 FFBAHM O=c1[n-]c(=O)c2ccc3c(=O)n4c5ccc(Cl)cc5nc4c4ccc1c2c43 ZINC000005236081 506430811 /nfs/dbraw/zinc/43/08/11/506430811.db2.gz HOAYRMINLQLMQP-UHFFFAOYSA-N -1 3 373.755 2.885 50 5 FFBAHM COc1ccc(-n2c([C@@H](C)n3nc(C)c([N+](=O)[O-])c3C)n[n-]c2=S)cc1 ZINC000005425136 506441176 /nfs/dbraw/zinc/44/11/76/506441176.db2.gz PFWAGGOPWGRCFP-LLVKDONJSA-N -1 3 374.426 2.895 50 5 FFBAHM O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000003166491 506311854 /nfs/dbraw/zinc/31/18/54/506311854.db2.gz ZNNDXCMITIUCOL-AWEZNQCLSA-N -1 3 363.329 2.949 50 5 FFBAHM COC(=O)c1c([N-]C(=O)c2n[nH]cc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000006265872 506474583 /nfs/dbraw/zinc/47/45/83/506474583.db2.gz SEFCBKZUFNRYGX-UHFFFAOYSA-N -1 3 364.383 2.687 50 5 FFBAHM CCOC(=O)c1[n-]c2ccc([N+](=O)[O-])cc2c1I ZINC000063110824 221142562 /nfs/dbraw/zinc/14/25/62/221142562.db2.gz ZKUXGUWRSZESPV-UHFFFAOYSA-N -1 3 360.107 2.857 50 5 FFBAHM Cc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c(C)c1 ZINC000100886691 222256925 /nfs/dbraw/zinc/25/69/25/222256925.db2.gz PEODFDAIUIXEHI-WBVHZDCISA-N -1 3 365.345 2.504 50 5 FFBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCOc2ccc(F)cc2)c1 ZINC000023143461 507333710 /nfs/dbraw/zinc/33/37/10/507333710.db2.gz NBDXWITYRSBVAV-UHFFFAOYSA-N -1 3 374.777 2.745 50 5 FFBAHM COc1ccc(C(=O)CSc2nnc(-c3ccco3)[n-]2)cc1[N+](=O)[O-] ZINC000018136938 220224701 /nfs/dbraw/zinc/22/47/01/220224701.db2.gz NVFXBYVTLSRIRQ-UHFFFAOYSA-N -1 3 360.351 2.957 50 5 FFBAHM COc1ccc(C(=O)CSc2nc(-c3ccco3)n[n-]2)cc1[N+](=O)[O-] ZINC000018136938 220224707 /nfs/dbraw/zinc/22/47/07/220224707.db2.gz NVFXBYVTLSRIRQ-UHFFFAOYSA-N -1 3 360.351 2.957 50 5 FFBAHM COc1ccc(C(=O)CSc2n[n-]c(-c3ccco3)n2)cc1[N+](=O)[O-] ZINC000018136938 220224714 /nfs/dbraw/zinc/22/47/14/220224714.db2.gz NVFXBYVTLSRIRQ-UHFFFAOYSA-N -1 3 360.351 2.957 50 5 FFBAHM Cc1nc(N2CCOCC2)nc([N-]c2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000004143213 506362825 /nfs/dbraw/zinc/36/28/25/506362825.db2.gz YHAQZMZRZCFCBB-UHFFFAOYSA-N -1 3 351.313 2.552 50 5 FFBAHM CCCOc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1[N+](=O)[O-] ZINC000002187198 506274682 /nfs/dbraw/zinc/27/46/82/506274682.db2.gz IESIFPXPIFIATM-UHFFFAOYSA-N -1 3 351.384 2.767 50 5 FFBAHM CCOc1ccc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc1OCC ZINC000004248354 506366096 /nfs/dbraw/zinc/36/60/96/506366096.db2.gz VGAZORBCXSCIDE-UHFFFAOYSA-N -1 3 362.338 2.608 50 5 FFBAHM CCOc1ccc(-c2nn3c(=S)nc4ccccc4c3[n-]c2=O)cc1 ZINC000071924198 507724982 /nfs/dbraw/zinc/72/49/82/507724982.db2.gz JZXLFBUCZAAIIU-UHFFFAOYSA-N -1 3 350.403 2.992 50 5 FFBAHM COc1cccc(N2CC[C@H](CNCc3cc([O-])ccc3[N+](=O)[O-])C2)c1 ZINC000079046040 507927756 /nfs/dbraw/zinc/92/77/56/507927756.db2.gz DEECICJYKMMRAY-CQSZACIVSA-N -1 3 357.410 2.925 50 5 FFBAHM