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-])c1ccc([N-]c2nc(Cl)nc(NC3CCCCC3)n2)cc1 ZINC000004684935 563964034 /nfs/dbraw/zinc/96/40/34/563964034.db2.gz ZLKXILKGYZCJSZ-UHFFFAOYSA-N -1 3 348.794 3.921 50 5 EHBAHM O=[N+]([O-])c1ccc([N-]c2nc(Cl)nc(Nc3ccccc3)n2)cc1 ZINC000006276927 563981521 /nfs/dbraw/zinc/98/15/21/563981521.db2.gz CIDXIPSDHYLSMN-UHFFFAOYSA-N -1 3 342.746 3.920 50 5 EHBAHM COc1ccc([N-]C(=O)c2scnc2C2CCCC2)c([N+](=O)[O-])c1 ZINC000183823146 534180513 /nfs/dbraw/zinc/18/05/13/534180513.db2.gz SFMLWSUSDVJCAU-UHFFFAOYSA-N -1 3 347.396 3.970 50 5 EHBAHM O=C([N-]c1nnc(-c2ccc(F)cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000000179461 201444167 /nfs/dbraw/zinc/44/41/67/201444167.db2.gz UBXANLQVKBQMCL-UHFFFAOYSA-N -1 3 344.327 3.505 50 5 EHBAHM COc1ccc(Cl)cc1[N-]C(=O)c1noc(C(C)C)c1[N+](=O)[O-] ZINC000004937526 563992661 /nfs/dbraw/zinc/99/26/61/563992661.db2.gz ZLRWCRTUCLFJNW-UHFFFAOYSA-N -1 3 339.735 3.621 50 5 EHBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1 ZINC000000556072 564022855 /nfs/dbraw/zinc/02/28/55/564022855.db2.gz NGMDFKJAFOSOAP-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM Cc1ccc([O-])c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000008734553 564167104 /nfs/dbraw/zinc/16/71/04/564167104.db2.gz VNNLYAZBJHZCOR-UHFFFAOYSA-N -1 3 334.759 3.534 50 5 EHBAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)c(C)c1 ZINC000004479437 563729107 /nfs/dbraw/zinc/72/91/07/563729107.db2.gz LCDJVHFRRJLDAA-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM CCCCCc1nnc([N-]C(=O)c2cccc(C)c2[N+](=O)[O-])s1 ZINC000004814254 563974946 /nfs/dbraw/zinc/97/49/46/563974946.db2.gz RQIFFZLRHCYQCB-UHFFFAOYSA-N -1 3 334.401 3.740 50 5 EHBAHM O=c1nc(-c2ccc([N+](=O)[O-])s2)[n-]c2sc3c(c21)CCCC3 ZINC000009235770 564171746 /nfs/dbraw/zinc/17/17/46/564171746.db2.gz OPPMEVGUIRUOEZ-UHFFFAOYSA-N -1 3 333.394 3.500 50 5 EHBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1Cl ZINC000003885247 564057773 /nfs/dbraw/zinc/05/77/73/564057773.db2.gz YLMLWSBCUSFAHZ-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=C([N-]c1ccncc1[N+](=O)[O-])c1cc(F)c(Cl)cc1Cl ZINC000065536067 564107189 /nfs/dbraw/zinc/10/71/89/564107189.db2.gz NMDVDFRHFDAAAY-UHFFFAOYSA-N -1 3 330.102 3.688 50 5 EHBAHM O=C([N-]c1nonc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008869476 564167488 /nfs/dbraw/zinc/16/74/88/564167488.db2.gz GTARKSIBCBLURM-UHFFFAOYSA-N -1 3 344.714 3.551 50 5 EHBAHM Cc1cc(C)c(/C=C/S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000096137085 564145787 /nfs/dbraw/zinc/14/57/87/564145787.db2.gz IOIMZUTVIFTCDR-BQYQJAHWSA-N -1 3 346.408 3.933 50 5 EHBAHM COc1ccc(C)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000004264301 564161364 /nfs/dbraw/zinc/16/13/64/564161364.db2.gz XBJXIFGYGKBUCZ-UHFFFAOYSA-N -1 3 349.393 3.835 50 5 EHBAHM Cc1ccc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000004600595 563929245 /nfs/dbraw/zinc/92/92/45/563929245.db2.gz DGHMMYJTXLDULJ-UHFFFAOYSA-N -1 3 335.703 3.717 50 5 EHBAHM CC(C)c1onc(C(=O)[N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000004937508 563992677 /nfs/dbraw/zinc/99/26/77/563992677.db2.gz YSGJYCOPUXNGPP-UHFFFAOYSA-N -1 3 343.261 3.977 50 5 EHBAHM CC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000005345713 564002935 /nfs/dbraw/zinc/00/29/35/564002935.db2.gz GIOSYYASRPWMBG-SECBINFHSA-N -1 3 332.739 3.662 50 5 EHBAHM CC(=O)[C@@H](C)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000005345713 564002936 /nfs/dbraw/zinc/00/29/36/564002936.db2.gz GIOSYYASRPWMBG-SECBINFHSA-N -1 3 332.739 3.662 50 5 EHBAHM COc1cccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000001746110 564087015 /nfs/dbraw/zinc/08/70/15/564087015.db2.gz ASKZBFFGCYRIMF-UHFFFAOYSA-N -1 3 335.366 3.527 50 5 EHBAHM O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)c1ccccc1 ZINC000008516208 564165536 /nfs/dbraw/zinc/16/55/36/564165536.db2.gz IQWZSZFWAWILPV-UHFFFAOYSA-N -1 3 346.338 3.914 50 5 biogenic EHBAHM O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)c1ccccc1 ZINC000008516208 564165537 /nfs/dbraw/zinc/16/55/37/564165537.db2.gz IQWZSZFWAWILPV-UHFFFAOYSA-N -1 3 346.338 3.914 50 5 biogenic EHBAHM CCc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104230463 204101118 /nfs/dbraw/zinc/10/11/18/204101118.db2.gz KIWKPYOCJVLFBE-UHFFFAOYSA-N -1 3 332.272 3.717 50 5 EHBAHM Cc1ccccc1-c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000000620789 564033166 /nfs/dbraw/zinc/03/31/66/564033166.db2.gz CIZYWMNEQXBBIN-UHFFFAOYSA-N -1 3 340.364 3.674 50 5 EHBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000104225750 219363195 /nfs/dbraw/zinc/36/31/95/219363195.db2.gz GSRLJZRKZZUSPA-UHFFFAOYSA-N -1 3 338.663 3.808 50 5 EHBAHM CC(C)(C)c1nc2cc([N-]C(=O)c3ccc([N+](=O)[O-])o3)ccc2o1 ZINC000033215312 563965838 /nfs/dbraw/zinc/96/58/38/563965838.db2.gz JDRUMKYWNCDBCL-UHFFFAOYSA-N -1 3 329.312 3.879 50 5 EHBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Br)o1 ZINC000003897748 564057849 /nfs/dbraw/zinc/05/78/49/564057849.db2.gz UVRQNQBPDVMWDZ-UHFFFAOYSA-N -1 3 345.536 3.856 50 5 EHBAHM COc1cccc(C(=O)[N-]c2cc(-c3ccccc3)on2)c1[N+](=O)[O-] ZINC000193226640 240067622 /nfs/dbraw/zinc/06/76/22/240067622.db2.gz LNWSAJYEYHZLIA-UHFFFAOYSA-N -1 3 339.307 3.511 50 5 EHBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000003885246 564057764 /nfs/dbraw/zinc/05/77/64/564057764.db2.gz FBWBJJUHECIUDH-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM CCNc1nc2c3sc4nc(C)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607281 202051498 /nfs/dbraw/zinc/05/14/98/202051498.db2.gz RGDOROHMYBYNCO-UHFFFAOYSA-N -1 3 330.438 3.796 50 5 EHBAHM Cc1cccc(-c2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)c1 ZINC000004072100 564061777 /nfs/dbraw/zinc/06/17/77/564061777.db2.gz NJVADTGOLCQKSM-UHFFFAOYSA-N -1 3 340.364 3.674 50 5 EHBAHM Cc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000002745675 564152384 /nfs/dbraw/zinc/15/23/84/564152384.db2.gz OABQWJFSEIXVIU-UHFFFAOYSA-N -1 3 346.211 3.851 50 5 EHBAHM CCCCCCNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OC)n1 ZINC000004684938 210247565 /nfs/dbraw/zinc/24/75/65/210247565.db2.gz WRNGKZGJFNVKLR-UHFFFAOYSA-N -1 3 346.391 3.524 50 5 EHBAHM CC(C)(C)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000000069122 209399654 /nfs/dbraw/zinc/39/96/54/209399654.db2.gz PJJKONSBDIATEG-UHFFFAOYSA-N -1 3 340.792 3.650 50 5 EHBAHM CC(C)c1onc(C(=O)[N-]c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-] ZINC000004937505 210329775 /nfs/dbraw/zinc/32/97/75/210329775.db2.gz XRFKGWOPYGICIA-UHFFFAOYSA-N -1 3 343.261 3.977 50 5 EHBAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(Cl)c(Cl)cc2Cl)n1 ZINC000000375210 563991804 /nfs/dbraw/zinc/99/18/04/563991804.db2.gz RDEIEDQPGAXOBO-UHFFFAOYSA-N -1 3 349.561 3.541 50 5 EHBAHM Cc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)c(C)c1 ZINC000004479438 210197995 /nfs/dbraw/zinc/19/79/95/210197995.db2.gz KIISFJAYVOSPRZ-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM O=C([N-]c1nc2c(s1)CCc1ccccc1-2)c1ccc([N+](=O)[O-])o1 ZINC000001518390 209757198 /nfs/dbraw/zinc/75/71/98/209757198.db2.gz HTYYCWSOHPIAMT-UHFFFAOYSA-N -1 3 341.348 3.662 50 5 EHBAHM Nc1nc(NC2CCCCC2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000005068337 210382152 /nfs/dbraw/zinc/38/21/52/210382152.db2.gz FMOXJSZHULXYMW-UHFFFAOYSA-N -1 3 346.366 3.594 50 5 EHBAHM CC(C)Cc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000000473126 564006200 /nfs/dbraw/zinc/00/62/00/564006200.db2.gz XSORPBBWHFQETE-UHFFFAOYSA-N -1 3 340.792 3.551 50 5 EHBAHM Cc1ccc(C)c(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000004479479 210198905 /nfs/dbraw/zinc/19/89/05/210198905.db2.gz XVWNUYTUJXLDKW-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM O=C([N-]c1nc2c(cc(F)cc2F)s1)c1ccc([N+](=O)[O-])s1 ZINC000002723741 564093276 /nfs/dbraw/zinc/09/32/76/564093276.db2.gz HLLKZWLBHOMKMV-UHFFFAOYSA-N -1 3 341.320 3.797 50 5 EHBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Br)o1 ZINC000002737233 564152325 /nfs/dbraw/zinc/15/23/25/564152325.db2.gz XALNSTFUSOGSNL-UHFFFAOYSA-N -1 3 345.536 3.856 50 5 EHBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc2c(c1)OCO2 ZINC000096220848 564092417 /nfs/dbraw/zinc/09/24/17/564092417.db2.gz YJJMKGZVAIPEJX-UHFFFAOYSA-N -1 3 345.314 3.959 50 5 biogenic EHBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C1CCCCCCC1 ZINC000002512876 564118034 /nfs/dbraw/zinc/11/80/34/564118034.db2.gz JLPBOQKYMQQGGB-UHFFFAOYSA-N -1 3 346.836 3.639 50 5 EHBAHM Cc1cccc(CSc2n[n-]c(-c3ccccc3[N+](=O)[O-])n2)c1 ZINC000003148432 564155473 /nfs/dbraw/zinc/15/54/73/564155473.db2.gz GBLPQARGZCONDI-UHFFFAOYSA-N -1 3 326.381 3.981 50 5 EHBAHM O=C([N-]c1nnc(-c2ccccc2Cl)o1)c1cccc([N+](=O)[O-])c1 ZINC000004275895 210157762 /nfs/dbraw/zinc/15/77/62/210157762.db2.gz RQBXQWCSIBPXNN-UHFFFAOYSA-N -1 3 344.714 3.551 50 5 EHBAHM Cc1cc([O-])ccc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O ZINC000000474026 564006196 /nfs/dbraw/zinc/00/61/96/564006196.db2.gz YRKUOOWXJZNBAF-UHFFFAOYSA-N -1 3 348.314 3.563 50 5 EHBAHM O=C([N-]c1nc2ccccc2s1)c1cc(F)c(F)cc1[N+](=O)[O-] ZINC000065668529 564108778 /nfs/dbraw/zinc/10/87/78/564108778.db2.gz QJDFGTHBFIMDOL-UHFFFAOYSA-N -1 3 335.291 3.735 50 5 EHBAHM Nc1nc([N-]c2ccccc2F)nc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000009009354 211029174 /nfs/dbraw/zinc/02/91/74/211029174.db2.gz OBLAWGOIUILBGT-UHFFFAOYSA-N -1 3 340.318 3.593 50 5 EHBAHM Cc1ccc(C)c([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000104230450 219363560 /nfs/dbraw/zinc/36/35/60/219363560.db2.gz NBAGXTJDTLLBMR-UHFFFAOYSA-N -1 3 332.272 3.772 50 5 EHBAHM CC(C)Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000000050564 209390302 /nfs/dbraw/zinc/39/03/02/209390302.db2.gz IWIXDSGATXPPSL-UHFFFAOYSA-N -1 3 340.792 3.551 50 5 EHBAHM N=c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1 ZINC000020111388 212102217 /nfs/dbraw/zinc/10/22/17/212102217.db2.gz UPZKDDJKJWYWHQ-UHFFFAOYSA-N -1 3 330.343 3.964 50 5 biogenic,in-vitro EHBAHM Cc1cc([N+](=O)[O-])c([N-]C(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004799664 210280528 /nfs/dbraw/zinc/28/05/28/210280528.db2.gz VRMCUJJWYBDAGT-UHFFFAOYSA-N -1 3 335.703 3.717 50 5 EHBAHM O=C([N-]c1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000003353712 258050604 /nfs/dbraw/zinc/05/06/04/258050604.db2.gz YXFHINBQJJAZKU-UHFFFAOYSA-N -1 3 333.300 3.703 50 5 EHBAHM O=[N+]([O-])c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000005570027 564005552 /nfs/dbraw/zinc/00/55/52/564005552.db2.gz XFFXEHGHHLPKGP-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2[O-])c2ncccc12 ZINC000002831230 564152827 /nfs/dbraw/zinc/15/28/27/564152827.db2.gz AZHFQMWQZSLRTA-UHFFFAOYSA-N -1 3 327.252 3.549 50 5 EHBAHM COc1ccccc1-c1cc(C(=O)[N-]c2cccc([N+](=O)[O-])c2)no1 ZINC000040087680 213260363 /nfs/dbraw/zinc/26/03/63/213260363.db2.gz LFCQFSLPQFMADU-UHFFFAOYSA-N -1 3 339.307 3.511 50 5 EHBAHM Nc1ncnc([N-]c2cc(Cl)c(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000004059589 210110438 /nfs/dbraw/zinc/11/04/38/210110438.db2.gz RUGKQRVYISASDP-UHFFFAOYSA-N -1 3 334.550 3.671 50 5 EHBAHM Cc1cccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000104234264 219362780 /nfs/dbraw/zinc/36/27/80/219362780.db2.gz VFQGZQWXWOULDW-UHFFFAOYSA-N -1 3 332.272 3.772 50 5 EHBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1ncoc1-c1cccs1 ZINC000071886230 563386724 /nfs/dbraw/zinc/38/67/24/563386724.db2.gz XSHPANUCOQLEPU-UHFFFAOYSA-N -1 3 345.336 3.572 50 5 EHBAHM CC(C)c1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001021597 564054135 /nfs/dbraw/zinc/05/41/35/564054135.db2.gz DCLJDJXXIUQHAX-ZDUSSCGKSA-N -1 3 348.424 3.758 50 5 EHBAHM CC(C)c1onc(C(=O)[N-]c2ccc(F)c(Cl)c2)c1[N+](=O)[O-] ZINC000004937497 210329379 /nfs/dbraw/zinc/32/93/79/210329379.db2.gz HLVVZHGMOCFBCE-UHFFFAOYSA-N -1 3 327.699 3.751 50 5 EHBAHM O=c1nc(-c2cccc([N+](=O)[O-])c2)[n-]c2scc(-c3ccco3)c21 ZINC000066606526 564163579 /nfs/dbraw/zinc/16/35/79/564163579.db2.gz UPYIFDKEDYCKMS-UHFFFAOYSA-N -1 3 339.332 3.820 50 5 EHBAHM O=C([N-]c1nnc(-c2ccccc2Cl)o1)c1ccc([N+](=O)[O-])cc1 ZINC000004275894 210158204 /nfs/dbraw/zinc/15/82/04/210158204.db2.gz SEOXPMJXRLJJTE-UHFFFAOYSA-N -1 3 344.714 3.551 50 5 EHBAHM O=[N+]([O-])c1ccc([N-]c2nc(Cl)nc(N3CCCCCC3)n2)cc1 ZINC000075260663 564081236 /nfs/dbraw/zinc/08/12/36/564081236.db2.gz QSRBSCQTLFNPGS-UHFFFAOYSA-N -1 3 348.794 3.557 50 5 EHBAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c1 ZINC000004700036 210251909 /nfs/dbraw/zinc/25/19/09/210251909.db2.gz GTVZPEMDNHWTBS-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)c1 ZINC000005094484 210388373 /nfs/dbraw/zinc/38/83/73/210388373.db2.gz JGVXSISYBQIXNX-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)o1 ZINC000004174154 210139755 /nfs/dbraw/zinc/13/97/55/210139755.db2.gz OYMXOAFUKIJVHX-UHFFFAOYSA-N -1 3 335.366 3.934 50 5 EHBAHM CCc1ccccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104230480 219363129 /nfs/dbraw/zinc/36/31/29/219363129.db2.gz JGCXFEODEUDVAC-UHFFFAOYSA-N -1 3 332.272 3.717 50 5 EHBAHM O=c1[n-]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc12 ZINC000017058723 564116263 /nfs/dbraw/zinc/11/62/63/564116263.db2.gz UJZBODXHALYCKB-UHFFFAOYSA-N -1 3 333.303 3.758 50 5 EHBAHM Cc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)cc1C ZINC000005371990 564003210 /nfs/dbraw/zinc/00/32/10/564003210.db2.gz OQQFYWOFYORNGQ-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM CC(C)c1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000004706684 210254451 /nfs/dbraw/zinc/25/44/51/210254451.db2.gz LVTNPHPBKZDJCU-UHFFFAOYSA-N -1 3 343.408 3.845 50 5 EHBAHM O=[N+]([O-])c1ccccc1OCCSc1n[n-]c(-c2cccs2)n1 ZINC000048354223 564031361 /nfs/dbraw/zinc/03/13/61/564031361.db2.gz OXZPQHQTEYESJQ-UHFFFAOYSA-N -1 3 348.409 3.613 50 5 EHBAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004603177 210231130 /nfs/dbraw/zinc/23/11/30/210231130.db2.gz QUJQZMUCVQGCGV-UHFFFAOYSA-N -1 3 327.123 3.860 50 5 EHBAHM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000004299713 210163796 /nfs/dbraw/zinc/16/37/96/210163796.db2.gz SIOAHXULQUZTFV-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1 ZINC000005034815 210370328 /nfs/dbraw/zinc/37/03/28/210370328.db2.gz SDUIIMOXRUBDPQ-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc([O-])c1 ZINC000004409772 210189564 /nfs/dbraw/zinc/18/95/64/210189564.db2.gz KAICHNMTDWAJQQ-UHFFFAOYSA-N -1 3 343.217 3.971 50 5 EHBAHM O=C([N-]c1nnc(C2CC2)s1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000021292537 212218919 /nfs/dbraw/zinc/21/89/19/212218919.db2.gz OTZXHIUPVCAFSU-UHFFFAOYSA-N -1 3 346.393 3.791 50 5 EHBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)cc1 ZINC000003093838 564155088 /nfs/dbraw/zinc/15/50/88/564155088.db2.gz IEQFYCMLNOIQJC-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM Cc1ccc([N-]C(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1 ZINC000003897765 210087383 /nfs/dbraw/zinc/08/73/83/210087383.db2.gz OXXSUHLVQJJKJU-UHFFFAOYSA-N -1 3 325.118 3.511 50 5 EHBAHM COc1ccc([N-]C(=O)c2cnc(-c3ccoc3)s2)c([N+](=O)[O-])c1 ZINC000072292165 563909496 /nfs/dbraw/zinc/90/94/96/563909496.db2.gz QNFUGCOKMAKVKT-UHFFFAOYSA-N -1 3 345.336 3.572 50 5 EHBAHM Cc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c([N+](=O)[O-])c1 ZINC000004010528 210099847 /nfs/dbraw/zinc/09/98/47/210099847.db2.gz JNQDLOWGDQEGOE-UHFFFAOYSA-N -1 3 335.703 3.717 50 5 EHBAHM COc1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000001893724 564089148 /nfs/dbraw/zinc/08/91/48/564089148.db2.gz CACSYODPGLYMMH-UHFFFAOYSA-N -1 3 335.366 3.527 50 5 EHBAHM COc1cc(CNc2ccc(-c3cnco3)cc2)c([N+](=O)[O-])cc1[O-] ZINC000095428695 218370986 /nfs/dbraw/zinc/37/09/86/218370986.db2.gz GGLVMUDDUMSYIZ-UHFFFAOYSA-N -1 3 341.323 3.576 50 5 EHBAHM CC(=O)[C@H](C)Oc1cc(=O)c2c([O-])c3cc(Cl)ccc3oc-2c1 ZINC000005346087 564002923 /nfs/dbraw/zinc/00/29/23/564002923.db2.gz FYCPSXOSVUVELP-VIFPVBQESA-N -1 3 332.739 3.662 50 5 EHBAHM CC(=O)[C@H](C)Oc1cc([O-])c2c(c1)oc1ccc(Cl)cc1c2=O ZINC000005346087 564002924 /nfs/dbraw/zinc/00/29/24/564002924.db2.gz FYCPSXOSVUVELP-VIFPVBQESA-N -1 3 332.739 3.662 50 5 EHBAHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000004330202 210172879 /nfs/dbraw/zinc/17/28/79/210172879.db2.gz XGLLVMSGEAJGSJ-UHFFFAOYSA-N -1 3 344.714 3.551 50 5 EHBAHM Cc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000104139912 219351926 /nfs/dbraw/zinc/35/19/26/219351926.db2.gz LZJGUDBNAZQZAQ-UHFFFAOYSA-N -1 3 332.272 3.772 50 5 EHBAHM O=C([N-]c1ccc([N+](=O)[O-])c2ncccc12)c1c(F)ccc(F)c1F ZINC000193743639 240292194 /nfs/dbraw/zinc/29/21/94/240292194.db2.gz KCNRNWABEFYHGD-UHFFFAOYSA-N -1 3 347.252 3.813 50 5 EHBAHM O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12 ZINC000012354940 211354698 /nfs/dbraw/zinc/35/46/98/211354698.db2.gz KAJXOWFGKYKMMZ-UHFFFAOYSA-N -1 3 325.327 3.839 50 5 aggregator,in-vitro EHBAHM O=C([N-]c1nnc(C2CCCCC2)s1)c1cccc([N+](=O)[O-])c1 ZINC000005428785 564003890 /nfs/dbraw/zinc/00/38/90/564003890.db2.gz RFNFBWYZTMQGSK-UHFFFAOYSA-N -1 3 332.385 3.746 50 5 EHBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1 ZINC000005567504 210490427 /nfs/dbraw/zinc/49/04/27/210490427.db2.gz QXCDTXRKWMLHDR-UHFFFAOYSA-N -1 3 347.179 3.702 50 5 EHBAHM O=C(Nc1ccccc1[O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000057026249 132198585 /nfs/dbraw/zinc/19/85/85/132198585.db2.gz BSMGDKUERLGWPO-UHFFFAOYSA-N -1 3 341.367 3.543 50 5 EHBAHM CCOC(=O)c1c[n-]c2c(OC)cc3c4ccccc4oc3c2c1=O ZINC000015219079 563780290 /nfs/dbraw/zinc/78/02/90/563780290.db2.gz UMMLPYNWYVUAMA-UHFFFAOYSA-N -1 3 337.331 3.613 50 5 biogenic EHBAHM Cc1ccc(CSc2n[n-]c(-c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000003148428 564155451 /nfs/dbraw/zinc/15/54/51/564155451.db2.gz PHUOZAMUEVNFCT-UHFFFAOYSA-N -1 3 326.381 3.981 50 5 EHBAHM Cc1sc([N-]C(=O)c2ccc([N+](=O)[O-])o2)nc1-c1ccccc1 ZINC000003325860 210008389 /nfs/dbraw/zinc/00/83/89/210008389.db2.gz LWCRFSKOIUWGPS-UHFFFAOYSA-N -1 3 329.337 3.872 50 5 EHBAHM Nc1nc([N-]c2ccccc2F)nc(NC2CCCCC2)c1[N+](=O)[O-] ZINC000005032194 210368682 /nfs/dbraw/zinc/36/86/82/210368682.db2.gz AXIUOBGVQSEIKI-UHFFFAOYSA-N -1 3 346.366 3.594 50 5 EHBAHM CC(C)c1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001021596 564054126 /nfs/dbraw/zinc/05/41/26/564054126.db2.gz DCLJDJXXIUQHAX-CYBMUJFWSA-N -1 3 348.424 3.758 50 5 EHBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000003253588 564156600 /nfs/dbraw/zinc/15/66/00/564156600.db2.gz MWZVPIWQQSIGNW-UHFFFAOYSA-N -1 3 329.337 3.872 50 5 EHBAHM COc1ccccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc21 ZINC000004420691 210190862 /nfs/dbraw/zinc/19/08/62/210190862.db2.gz OKINQXFYNTUSMH-UHFFFAOYSA-N -1 3 340.295 3.803 50 5 EHBAHM Cc1cc(C)c2c(n1)sc1c3nc(NC4CC4)sc3c(=O)[n-]c12 ZINC000020607283 212153905 /nfs/dbraw/zinc/15/39/05/212153905.db2.gz LEWOPYICDUCFPZ-UHFFFAOYSA-N -1 3 342.449 3.939 50 5 EHBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1cc(-c2cccc(F)c2)no1 ZINC000032833401 563759716 /nfs/dbraw/zinc/75/97/16/563759716.db2.gz OCWPXZZEXJJSCK-UHFFFAOYSA-N -1 3 327.271 3.641 50 5 EHBAHM COc1ccc(-c2n[nH]c(C)c2Oc2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000005634665 564006789 /nfs/dbraw/zinc/00/67/89/564006789.db2.gz FQZCCQQSOGNUOY-UHFFFAOYSA-N -1 3 341.323 3.800 50 5 EHBAHM COc1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc1O ZINC000096222176 564092409 /nfs/dbraw/zinc/09/24/09/564092409.db2.gz SQVGZDJBXUZYEY-UHFFFAOYSA-N -1 3 347.330 3.944 50 5 biogenic EHBAHM CSc1sc([N-]C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])nc1C ZINC000067991809 215267703 /nfs/dbraw/zinc/26/77/03/215267703.db2.gz ODFCRKWOFMOGHU-UHFFFAOYSA-N -1 3 345.352 3.612 50 5 EHBAHM COc1cccc(-c2cc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[n-]2)c1OC ZINC000002100399 564117633 /nfs/dbraw/zinc/11/76/33/564117633.db2.gz LZJZYOBRLPNTHI-UHFFFAOYSA-N -1 3 343.295 3.669 50 5 EHBAHM Cc1ccc([N-]C(=S)NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004560854 563780376 /nfs/dbraw/zinc/78/03/76/563780376.db2.gz AECGINLTTUIKSQ-UHFFFAOYSA-N -1 3 349.799 3.683 50 5 EHBAHM Cc1ccc([N-]C(=S)NC(=O)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1 ZINC000004999094 210356077 /nfs/dbraw/zinc/35/60/77/210356077.db2.gz OFKIIYIDTVMKQY-UHFFFAOYSA-N -1 3 343.408 3.647 50 5 EHBAHM CC(C)c1ccc(-c2nn3c([n-]c2=O)c2ccccc2nc3=S)cc1 ZINC000071924200 563656849 /nfs/dbraw/zinc/65/68/49/563656849.db2.gz JLFWVBWAZHPRGE-UHFFFAOYSA-N -1 3 348.431 3.717 50 5 EHBAHM Cc1ccc(C)c(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000004479480 210198840 /nfs/dbraw/zinc/19/88/40/210198840.db2.gz QJFZWTAXGOZQJH-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000072137932 216024531 /nfs/dbraw/zinc/02/45/31/216024531.db2.gz BVQWERYAWIDLFA-UHFFFAOYSA-N -1 3 338.663 3.808 50 5 EHBAHM Cc1ccc(-c2nonc2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1C ZINC000020899460 212185019 /nfs/dbraw/zinc/18/50/19/212185019.db2.gz FBAWXKANTLYSCC-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1Oc1ccccc1[O-] ZINC000003177527 564155684 /nfs/dbraw/zinc/15/56/84/564155684.db2.gz HCQSCQFABVKIQF-UHFFFAOYSA-N -1 3 325.324 3.895 50 5 EHBAHM Cc1cccc(C)c1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104229269 219362611 /nfs/dbraw/zinc/36/26/11/219362611.db2.gz GWAKRGRGQQWUGL-UHFFFAOYSA-N -1 3 332.272 3.772 50 5 EHBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2F)on1 ZINC000040087681 213260105 /nfs/dbraw/zinc/26/01/05/213260105.db2.gz PDNDCHKQAXJKRX-UHFFFAOYSA-N -1 3 327.271 3.641 50 5 EHBAHM COc1cc([N-]C(=O)c2cc3ccccc3o2)c([N+](=O)[O-])cc1OC ZINC000010963028 211197836 /nfs/dbraw/zinc/19/78/36/211197836.db2.gz XWKUKSKMSLDVOF-UHFFFAOYSA-N -1 3 342.307 3.611 50 5 EHBAHM Cc1ccc(-c2cc(C(=O)OCc3csc([N+](=O)[O-])c3)n[n-]2)s1 ZINC000061156858 563993477 /nfs/dbraw/zinc/99/34/77/563993477.db2.gz MTWXUKFUYBQFQN-UHFFFAOYSA-N -1 3 349.393 3.773 50 5 EHBAHM Cc1ccc(-c2cc(C(=O)OCc3csc([N+](=O)[O-])c3)[n-]n2)s1 ZINC000061156858 563993478 /nfs/dbraw/zinc/99/34/78/563993478.db2.gz MTWXUKFUYBQFQN-UHFFFAOYSA-N -1 3 349.393 3.773 50 5 EHBAHM Cc1cc(C(=O)[N-]c2nc(-c3ccccc3)ns2)ccc1[N+](=O)[O-] ZINC000042090720 564110707 /nfs/dbraw/zinc/11/07/07/564110707.db2.gz WPXPENCHQCOJRQ-UHFFFAOYSA-N -1 3 340.364 3.674 50 5 EHBAHM CNc1ccc(C=C([O-])c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000008026405 564162247 /nfs/dbraw/zinc/16/22/47/564162247.db2.gz YDFONNITEQSGMH-UHFFFAOYSA-N -1 3 327.365 3.672 50 5 EHBAHM COc1cc(F)c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1F ZINC000096467131 563954255 /nfs/dbraw/zinc/95/42/55/563954255.db2.gz AIUXRBDIVQAXJO-UHFFFAOYSA-N -1 3 342.685 3.787 50 5 EHBAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000000191538 563988088 /nfs/dbraw/zinc/98/80/88/563988088.db2.gz FOCUYJIMMHSIMJ-UHFFFAOYSA-N -1 3 340.364 3.674 50 5 EHBAHM CC(C)c1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000032820137 564036250 /nfs/dbraw/zinc/03/62/50/564036250.db2.gz CUGKDDDUJYQYLZ-CXUHLZMHSA-N -1 3 336.347 3.529 50 5 EHBAHM CCCCSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000006734764 564096658 /nfs/dbraw/zinc/09/66/58/564096658.db2.gz XJESKRJWXOOSIT-UHFFFAOYSA-N -1 3 338.414 3.591 50 5 EHBAHM Cc1cc(C)cc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000104230486 219363627 /nfs/dbraw/zinc/36/36/27/219363627.db2.gz YAWNSUUSBNYAMB-UHFFFAOYSA-N -1 3 332.272 3.772 50 5 EHBAHM O=c1[n-]c(-c2cc3c(ccc4ccccc43)oc2=O)nc2ccccc21 ZINC000005091807 210388478 /nfs/dbraw/zinc/38/84/78/210388478.db2.gz LKQONAXYUDYGIR-UHFFFAOYSA-N -1 3 340.338 3.850 50 5 EHBAHM Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1Oc1ccccc1[O-] ZINC000003356693 210017106 /nfs/dbraw/zinc/01/71/06/210017106.db2.gz ZLZJSVRTAGHLCE-UHFFFAOYSA-N -1 3 325.324 3.895 50 5 EHBAHM Cc1ccsc1-c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000005013395 210360796 /nfs/dbraw/zinc/36/07/96/210360796.db2.gz KVEUUCBOIDBEIV-UHFFFAOYSA-N -1 3 346.393 3.736 50 5 EHBAHM O=C([N-]c1ncccc1Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000179890084 564016935 /nfs/dbraw/zinc/01/69/35/564016935.db2.gz HLBSPGYFPPWCIE-UHFFFAOYSA-N -1 3 345.664 3.914 50 5 EHBAHM Cc1cc(F)cc(C(=O)[N-]c2nc(C(F)(F)F)cs2)c1[N+](=O)[O-] ZINC000084086297 564066321 /nfs/dbraw/zinc/06/63/21/564066321.db2.gz YOQQMEVKKAFISF-UHFFFAOYSA-N -1 3 349.265 3.770 50 5 EHBAHM O=C1[N-]c2cc(Cl)ccc2Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000002384501 564134083 /nfs/dbraw/zinc/13/40/83/564134083.db2.gz DTNSBEHTNAGKQO-UHFFFAOYSA-N -1 3 335.659 3.514 50 5 EHBAHM Cc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000000452952 563999764 /nfs/dbraw/zinc/99/97/64/563999764.db2.gz QIHHOACPIKBBAD-UHFFFAOYSA-N -1 3 340.364 3.674 50 5 EHBAHM CC1(C)CC(=O)c2c([O-])cc(OCc3ccc([N+](=O)[O-])cc3)cc2O1 ZINC000000615076 564031836 /nfs/dbraw/zinc/03/18/36/564031836.db2.gz NFWIFECWFBOFCT-UHFFFAOYSA-N -1 3 343.335 3.623 50 5 EHBAHM CC(=O)COc1cc(=O)c2c([O-])c3c(ccc4ccccc43)oc-2c1 ZINC000008554971 564165660 /nfs/dbraw/zinc/16/56/60/564165660.db2.gz STROJZNHROOPIQ-UHFFFAOYSA-N -1 3 334.327 3.773 50 5 EHBAHM CC(=O)COc1cc([O-])c2c(c1)oc1ccc3ccccc3c1c2=O ZINC000008554971 564165661 /nfs/dbraw/zinc/16/56/61/564165661.db2.gz STROJZNHROOPIQ-UHFFFAOYSA-N -1 3 334.327 3.773 50 5 EHBAHM Cc1ccc(-c2nonc2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1C ZINC000020899414 212184341 /nfs/dbraw/zinc/18/43/41/212184341.db2.gz MXBUQPVDQJLSQO-UHFFFAOYSA-N -1 3 338.323 3.514 50 5 EHBAHM O=C([N-]c1ccc(Br)cc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000004776821 210276142 /nfs/dbraw/zinc/27/61/42/210276142.db2.gz LFFNMDXNUSTYMM-UHFFFAOYSA-N -1 3 345.536 3.856 50 5 EHBAHM CC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])c3cc(Cl)ccc3oc-2c1 ZINC000005346088 564002958 /nfs/dbraw/zinc/00/29/58/564002958.db2.gz FYCPSXOSVUVELP-SECBINFHSA-N -1 3 332.739 3.662 50 5 EHBAHM CC(=O)[C@@H](C)Oc1cc([O-])c2c(c1)oc1ccc(Cl)cc1c2=O ZINC000005346088 564002959 /nfs/dbraw/zinc/00/29/59/564002959.db2.gz FYCPSXOSVUVELP-SECBINFHSA-N -1 3 332.739 3.662 50 5 EHBAHM Cc1oc2ncnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3Cl)c2c1C ZINC000225399996 564134409 /nfs/dbraw/zinc/13/44/09/564134409.db2.gz GFUZJYXOUWJXBL-UHFFFAOYSA-N -1 3 346.730 3.654 50 5 EHBAHM Cc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1ncoc1-c1cccs1 ZINC000069631081 564171080 /nfs/dbraw/zinc/17/10/80/564171080.db2.gz GUOVLCUATQZCGX-UHFFFAOYSA-N -1 3 329.337 3.872 50 5 EHBAHM Cc1ccc(C(=O)NC(=S)[N-]c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000005698621 564019107 /nfs/dbraw/zinc/01/91/07/564019107.db2.gz MCWINSKDJPLAFQ-UHFFFAOYSA-N -1 3 349.799 3.683 50 5 EHBAHM O=C([N-]c1nnc(-c2ccc(F)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000004070382 210112236 /nfs/dbraw/zinc/11/22/36/210112236.db2.gz AOJIYVORIOEUPE-UHFFFAOYSA-N -1 3 344.327 3.505 50 5 EHBAHM O=c1c2cc3ccccc3cc2[n-]c(=S)n1CCCN1CCCC1 ZINC000000425070 563998520 /nfs/dbraw/zinc/99/85/20/563998520.db2.gz QHMNCKWYFKKGNJ-UHFFFAOYSA-N -1 3 339.464 3.698 50 5 EHBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1c(F)c(F)c(F)c(F)c1F ZINC000003019150 564154324 /nfs/dbraw/zinc/15/43/24/564154324.db2.gz AAYFOOIDAKNNRI-UHFFFAOYSA-N -1 3 332.184 3.543 50 5 EHBAHM Cc1cccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000004072102 210113198 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