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)c1onc(C(=O)[N-]c2cc([N+](=O)[O-])cc3oc(-c4ccccc4)cc32)c1[N+](=O)[O-] ZINC000020285413 519915687 /nfs/dbraw/zinc/91/56/87/519915687.db2.gz BOUVMNFDYQURSJ-UHFFFAOYSA-N -1 0 436.380 5.280 50 5 IKBARM Cc1ccc2nc(-c3ccc(NC(=O)c4c(C(=O)[O-])cccc4[N+](=O)[O-])cc3)sc2c1 ZINC000111942039 557067908 /nfs/dbraw/zinc/06/79/08/557067908.db2.gz QFCYWOAKDXXOSB-UHFFFAOYSA-N -1 0 433.445 5.130 50 5 IKBARM O=C([O-])c1cn(C2CC2)c2cc(Oc3ccc(-c4ccccc4)cc3)c([N+](=O)[O-])cc2c1=O ZINC000072434025 557122207 /nfs/dbraw/zinc/12/22/07/557122207.db2.gz WBJWYUHQAAMMRB-UHFFFAOYSA-N -1 0 442.427 5.402 50 5 IKBARM O=C1c2ccccc2C2=Nc3[n-]n(-c4ccccc4)c(=O)c3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000104149721 557451909 /nfs/dbraw/zinc/45/19/09/557451909.db2.gz YIRURTNFOHNTSK-LJQANCHMSA-N -1 0 436.427 5.035 50 5 IKBARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(OC)c([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000015946236 568859228 /nfs/dbraw/zinc/85/92/28/568859228.db2.gz UYTHHWOOXFVHKO-BUXKBTBVSA-N -1 0 445.541 5.341 50 5 IKBARM O=C([O-])c1cc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)nc2ccc(Br)cc21 ZINC000002277202 569217827 /nfs/dbraw/zinc/21/78/27/569217827.db2.gz CLJBUCDNWDXRPR-UHFFFAOYSA-N -1 0 449.260 5.938 50 5 IKBARM Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000253404006 569272277 /nfs/dbraw/zinc/27/22/77/569272277.db2.gz HOTZXWGJDFSRSX-UHFFFAOYSA-N -1 0 425.400 5.199 50 5 biogenic IKBARM CCC(C)(C)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c(C(C)(C)CC)c1 ZINC000004014688 569458152 /nfs/dbraw/zinc/45/81/52/569458152.db2.gz KQDIYCOYCHGNHL-UHFFFAOYSA-N -1 0 428.529 5.693 50 5 IKBARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cc3c4c(oc3c(Cl)c2)CCCC4)c1 ZINC000008765729 569474822 /nfs/dbraw/zinc/47/48/22/569474822.db2.gz OQCGAMXVLGLHOD-UHFFFAOYSA-N -1 0 441.292 5.327 50 5 IKBARM CC(C)(C)[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 ZINC000008765732 569474828 /nfs/dbraw/zinc/47/48/28/569474828.db2.gz KZCCREGWRDGWAH-CQSZACIVSA-N -1 0 428.510 5.293 50 5 IKBARM CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2[N+](=O)[O-])C1 ZINC000014356502 521365832 /nfs/dbraw/zinc/36/58/32/521365832.db2.gz LKXSJHIQNWGUDA-VJSYINPZSA-N -1 0 430.504 6.380 50 5 IKBARM Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc(/C=C/c4cccc([N+](=O)[O-])c4)nc32)cc1 ZINC000015856358 525615471 /nfs/dbraw/zinc/61/54/71/525615471.db2.gz GRHOLCBBJQZZJX-ZRDIBKRKSA-N -1 0 445.500 5.423 50 5 IKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1 ZINC000002982442 562931461 /nfs/dbraw/zinc/93/14/61/562931461.db2.gz DCNCSOWZKKULQE-UHFFFAOYSA-N -1 0 437.502 5.186 50 5 aggregator IKBARM O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl ZINC000015800344 568839348 /nfs/dbraw/zinc/83/93/48/568839348.db2.gz BIVIUWZUBISFCC-YBEGLDIGSA-N -1 0 436.898 5.035 50 5 IKBARM Cc1nc(NC(=O)c2ccccc2)sc1-c1csc([N-]c2ccccc2[N+](=O)[O-])n1 ZINC000016361973 568878641 /nfs/dbraw/zinc/87/86/41/568878641.db2.gz JZVFPFWYYNTCLI-UHFFFAOYSA-N -1 0 437.506 5.479 50 5 IKBARM O=C(CSc1ccccc1[N-]C(=S)Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013579088 569156209 /nfs/dbraw/zinc/15/62/09/569156209.db2.gz HZCVDQLRUOQGKO-UHFFFAOYSA-N -1 0 438.534 5.135 50 5 IKBARM C[C@@H]1CC[C@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@H]2C1 ZINC000251846384 569162170 /nfs/dbraw/zinc/16/21/70/569162170.db2.gz OPSSAWZOAYLHQW-JSVDNDDVSA-N -1 0 438.505 5.213 50 5 IKBARM CC(C)(C)c1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(C(C)(C)C)c1O ZINC000002124447 569183932 /nfs/dbraw/zinc/18/39/32/569183932.db2.gz WKZZXGSPJLZUAF-UHFFFAOYSA-N -1 0 427.544 7.054 50 5 IKBARM O=C([O-])c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc1 ZINC000095478846 569373613 /nfs/dbraw/zinc/37/36/13/569373613.db2.gz FVTIGDKUMRJSPM-UHFFFAOYSA-N -1 0 429.432 5.222 50 5 IKBARM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21 ZINC000004149970 569460483 /nfs/dbraw/zinc/46/04/83/569460483.db2.gz ADZHGGIIUGSZAF-UHFFFAOYSA-N -1 0 438.461 5.114 50 5 IKBARM CC(C)(C)[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 ZINC000008765733 569474768 /nfs/dbraw/zinc/47/47/68/569474768.db2.gz KZCCREGWRDGWAH-AWEZNQCLSA-N -1 0 428.510 5.293 50 5 IKBARM Cc1ccc(Sc2ccc(/C=C/c3cc(C(=O)[O-])c4ccccc4n3)cc2[N+](=O)[O-])cc1 ZINC000016050477 525670991 /nfs/dbraw/zinc/67/09/91/525670991.db2.gz PAPWNZOKTLBXAE-CSKARUKUSA-N -1 0 442.496 6.471 50 5 IKBARM O=C([O-])c1ccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)cc1 ZINC000001099270 568659115 /nfs/dbraw/zinc/65/91/15/568659115.db2.gz IPSWEDUFBMCVFA-UHFFFAOYSA-N -1 0 449.418 5.955 50 5 IKBARM O=C([O-])c1ccccc1N1C(=O)c2cc3oc4ccccc4c4ccccc4oc3cc2C1=O ZINC000001261900 568775488 /nfs/dbraw/zinc/77/54/88/568775488.db2.gz IBGRFXATCUVSCC-UHFFFAOYSA-N -1 0 449.418 5.955 50 5 IKBARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(OC)c([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000015946235 568859285 /nfs/dbraw/zinc/85/92/85/568859285.db2.gz UYTHHWOOXFVHKO-BLVKFPJESA-N -1 0 445.541 5.341 50 5 IKBARM C[C@@H]1CC[C@@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@H]2C1 ZINC000251846385 569162200 /nfs/dbraw/zinc/16/22/00/569162200.db2.gz OPSSAWZOAYLHQW-WTGRHJARSA-N -1 0 438.505 5.213 50 5 IKBARM CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c([O-])c2)cc1[N+](=O)[O-] ZINC000002971622 569433344 /nfs/dbraw/zinc/43/33/44/569433344.db2.gz XJMYIZISGPXSCB-UHFFFAOYSA-N -1 0 433.420 5.068 50 5 IKBARM CC1(C)c2ccccc2N(c2ccccc2)[C@@]12C=Cc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O2 ZINC000003177326 569441163 /nfs/dbraw/zinc/44/11/63/569441163.db2.gz AHNCXQRNMCTBDF-RUZDIDTESA-N -1 0 428.444 5.524 50 5 IKBARM Cc1c2oc3c(nc4n[nH]cc4c3-c3ccc(-c4cccc(C(=O)[O-])c4)o3)c2ccc1O ZINC000217777384 569453052 /nfs/dbraw/zinc/45/30/52/569453052.db2.gz GLJNENBMOBQQJF-UHFFFAOYSA-N -1 0 425.400 5.497 50 5 biogenic IKBARM C[C@@H]1CC[C@@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1 ZINC000004149947 569460490 /nfs/dbraw/zinc/46/04/90/569460490.db2.gz OPSSAWZOAYLHQW-LNHNDHHWSA-N -1 0 438.505 5.213 50 5 IKBARM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009668673 569557952 /nfs/dbraw/zinc/55/79/52/569557952.db2.gz CQUNRGAKPFXWBO-UHFFFAOYSA-N -1 0 442.855 5.146 50 5 IKBARM O=C([O-])C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000012360140 527626072 /nfs/dbraw/zinc/62/60/72/527626072.db2.gz LIXIXQZUYCNHSX-CYBMUJFWSA-N -1 0 439.276 5.062 50 5 IKBARM O=C([O-])C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000012360139 527632882 /nfs/dbraw/zinc/63/28/82/527632882.db2.gz LIXIXQZUYCNHSX-ZDUSSCGKSA-N -1 0 439.276 5.062 50 5 IKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1ccc(F)cc1 ZINC000000992886 555597154 /nfs/dbraw/zinc/59/71/54/555597154.db2.gz ULSWXFDLCAAUDT-UHFFFAOYSA-N -1 0 441.414 6.546 50 5 IKBARM O=C([O-])c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)nc2ccc3ccccc3c21 ZINC000015277023 556514688 /nfs/dbraw/zinc/51/46/88/556514688.db2.gz HGMURRJJEUAEAN-UHFFFAOYSA-N -1 0 434.278 7.320 50 5 IKBARM Cc1cc(=O)oc2c1ccc([O-])c2C1=Nc2ccccc2N[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000000688098 557134330 /nfs/dbraw/zinc/13/43/30/557134330.db2.gz JJAZVRHJPMILFR-FQEVSTJZSA-N -1 0 441.443 5.393 50 5 IKBARM CCOc1cc(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)cc([N+](=O)[O-])c1[O-] ZINC000015016634 557242795 /nfs/dbraw/zinc/24/27/95/557242795.db2.gz XEOLXCNAFDZHOU-UHFFFAOYSA-N -1 0 427.460 5.842 50 5 IKBARM O=C1c2ccccc2C2=Nc3[n-]n(-c4ccccc4)c(=O)c3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000104149717 557451875 /nfs/dbraw/zinc/45/18/75/557451875.db2.gz YIRURTNFOHNTSK-IBGZPJMESA-N -1 0 436.427 5.035 50 5 IKBARM Cc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000025693129 568775475 /nfs/dbraw/zinc/77/54/75/568775475.db2.gz OPZMPYLRTLPOFI-UHFFFAOYSA-N -1 0 438.050 5.467 50 5 IKBARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(OC)c([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000015946240 568859236 /nfs/dbraw/zinc/85/92/36/568859236.db2.gz UYTHHWOOXFVHKO-HXPMCKFVSA-N -1 0 445.541 5.341 50 5 IKBARM Cc1ccc(Cn2cc(-c3cc(C(=O)[O-])c4c(ccc5ccccc54)n3)c3ccccc32)cc1 ZINC000016292517 568875501 /nfs/dbraw/zinc/87/55/01/568875501.db2.gz NLIWJHULATYYIO-UHFFFAOYSA-N -1 0 442.518 7.065 50 5 IKBARM Cc1cc2nc(-c3ccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3[O-])oc2cc1C ZINC000027522724 569262493 /nfs/dbraw/zinc/26/24/93/569262493.db2.gz PXZOROCANLIQEA-UHFFFAOYSA-N -1 0 437.839 5.631 50 5 IKBARM Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCC4)c3-c3ccc(C(=O)[O-])cc3)c2ccc1O ZINC000079478010 569330750 /nfs/dbraw/zinc/33/07/50/569330750.db2.gz JUABIHICFUITLJ-UHFFFAOYSA-N -1 0 443.459 5.531 50 5 IKBARM Cc1c2oc3c(nc4n[nH]cc4c3-c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c2ccc1O ZINC000217935449 569455014 /nfs/dbraw/zinc/45/50/14/569455014.db2.gz KPRCFHSMSMJLQK-UHFFFAOYSA-N -1 0 425.400 5.497 50 5 biogenic IKBARM C[C@@H]1CC[C@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1 ZINC000004149945 569460485 /nfs/dbraw/zinc/46/04/85/569460485.db2.gz OPSSAWZOAYLHQW-YFYZNPQRSA-N -1 0 438.505 5.213 50 5 IKBARM Cc1ccc(S(=O)(=O)[N-]c2cc3c4c(oc3c3ccccc23)CCCC4)cc1[N+](=O)[O-] ZINC000008974205 569492890 /nfs/dbraw/zinc/49/28/90/569492890.db2.gz WILUBHDNWAGVFQ-UHFFFAOYSA-N -1 0 436.489 5.482 50 5 IKBARM CN(c1ccccc1)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000012537607 523651216 /nfs/dbraw/zinc/65/12/16/523651216.db2.gz LNEGXDOPYIZUQN-GHRIWEEISA-N -1 0 445.500 5.988 50 5 IKBARM Nc1c([N+](=O)[O-])c([N-]c2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000023549863 557365878 /nfs/dbraw/zinc/36/58/78/557365878.db2.gz NJAONVHWVDCYRX-UHFFFAOYSA-N -1 0 435.227 5.274 50 5 IKBARM COc1ccc(C)cc1-c1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1CC(=O)[O-] ZINC000009507305 562972505 /nfs/dbraw/zinc/97/25/05/562972505.db2.gz XTLWKKQKFSIKMT-UHFFFAOYSA-N -1 0 428.444 5.421 50 5 IKBARM Cc1ccc(S(=O)(=O)C=C([O-])c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000016309087 568876630 /nfs/dbraw/zinc/87/66/30/568876630.db2.gz FBGCIFASMRUAJX-UHFFFAOYSA-N -1 0 445.880 5.006 50 5 IKBARM O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1 ZINC000002057912 568940446 /nfs/dbraw/zinc/94/04/46/568940446.db2.gz SRFBNJKHKMMINP-UHFFFAOYSA-N -1 0 433.467 6.692 50 5 IKBARM O=C([O-])c1cccc(Nc2nc(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cs2)c1 ZINC000003057279 569439382 /nfs/dbraw/zinc/43/93/82/569439382.db2.gz FIHPHVVLAWUIQJ-UHFFFAOYSA-N -1 0 447.472 5.739 50 5 IKBARM CC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O2 ZINC000003177323 569441171 /nfs/dbraw/zinc/44/11/71/569441171.db2.gz AHNCXQRNMCTBDF-VWLOTQADSA-N -1 0 428.444 5.524 50 5 IKBARM O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3Cl)[nH]2)c1 ZINC000009110084 569502161 /nfs/dbraw/zinc/50/21/61/569502161.db2.gz ZNKBBGNUASQZSJ-UHFFFAOYSA-N -1 0 426.259 6.331 50 5 IKBARM O=C([O-])c1ccccc1-c1c2ccc3cc(=O)ccc3c2oc2c3ccc(O)cc3ccc21 ZINC000004017374 555952886 /nfs/dbraw/zinc/95/28/86/555952886.db2.gz LFZLBQHTPRXHSQ-UHFFFAOYSA-N -1 0 432.431 6.323 50 5 biogenic IKBARM Cc1c([O-])c(Sc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)c1-c1ccccc1 ZINC000008384831 556160629 /nfs/dbraw/zinc/16/06/29/556160629.db2.gz ZYYFIACCSYKVJB-UHFFFAOYSA-N -1 0 430.485 5.578 50 5 IKBARM Cc1c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)[O-])cccc1[N+](=O)[O-] ZINC000003081015 569439943 /nfs/dbraw/zinc/43/99/43/569439943.db2.gz IMZZLXCHHCWLLI-UHFFFAOYSA-N -1 0 438.050 5.467 50 5 IKBARM O=C([O-])c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)nc2ccc3ccccc3c21 ZINC000008861782 569480039 /nfs/dbraw/zinc/48/00/39/569480039.db2.gz WNIRTOUEPDYFCG-UHFFFAOYSA-N -1 0 439.898 6.986 50 5 IKBARM Cc1cc(=O)oc2c1ccc([O-])c2C1=Nc2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000000688097 557134011 /nfs/dbraw/zinc/13/40/11/557134011.db2.gz JJAZVRHJPMILFR-HXUWFJFHSA-N -1 0 441.443 5.393 50 5 IKBARM O=c1oc2cc([O-])c([N+](=O)[O-])cc2cc1-c1csc(-c2ccc(Cl)c(Cl)c2)n1 ZINC000016513317 568920434 /nfs/dbraw/zinc/92/04/34/568920434.db2.gz DJJXXWALUZSWKJ-UHFFFAOYSA-N -1 0 435.244 5.504 50 5 IKBARM O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-]c1ccccc1N=C2c1ccc(Br)cc1 ZINC000009144813 569293987 /nfs/dbraw/zinc/29/39/87/569293987.db2.gz MWRPMBJSLQKCGF-UHFFFAOYSA-N -1 0 439.225 5.492 50 5 IKBARM O=C([O-])c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000095473060 569372260 /nfs/dbraw/zinc/37/22/60/569372260.db2.gz ZUUQADITXAOBII-UHFFFAOYSA-N -1 0 443.459 5.612 50 5 IKBARM Cc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3)sc2c1 ZINC000003084704 569439922 /nfs/dbraw/zinc/43/99/22/569439922.db2.gz ZBDKPZPZSWWHJG-UHFFFAOYSA-N -1 0 433.445 5.130 50 5 IKBARM O=c1oc2cc([O-])ccc2cc1-c1csc(-c2cc3c(ccc4ccccc43)oc2=O)n1 ZINC000003182996 569441390 /nfs/dbraw/zinc/44/13/90/569441390.db2.gz PRISNVOJDAELAE-UHFFFAOYSA-N -1 0 439.448 5.549 50 5 IKBARM O=C([O-])c1cccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)c1 ZINC000001312256 568779473 /nfs/dbraw/zinc/77/94/73/568779473.db2.gz RMOFPXMJIHNLIH-UHFFFAOYSA-N -1 0 449.418 5.955 50 5 IKBARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(OC)c([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000015946238 568859283 /nfs/dbraw/zinc/85/92/83/568859283.db2.gz UYTHHWOOXFVHKO-CWTRNNRKSA-N -1 0 445.541 5.341 50 5 IKBARM Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000253407907 569265440 /nfs/dbraw/zinc/26/54/40/569265440.db2.gz KHCPQRWFUGLBTP-UHFFFAOYSA-N -1 0 425.400 5.199 50 5 biogenic IKBARM CCc1cc2c(cc1[O-])oc(-c1ccc([N+](=O)[O-])cc1)c(-c1nc3ccccc3n1C)c2=O ZINC000013233172 569312511 /nfs/dbraw/zinc/31/25/11/569312511.db2.gz KBRVVCXHDHCACU-UHFFFAOYSA-N -1 0 441.443 5.190 50 5 IKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2c3c(oc2c2ccccc12)CCCC3 ZINC000020035074 569332656 /nfs/dbraw/zinc/33/26/56/569332656.db2.gz BUMCCBWXYZCVDV-UHFFFAOYSA-N -1 0 436.489 5.482 50 5 IKBARM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc21 ZINC000004149955 569460413 /nfs/dbraw/zinc/46/04/13/569460413.db2.gz BSMHEUINKZPDFG-UHFFFAOYSA-N -1 0 438.461 5.114 50 5 IKBARM