smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] ZINC000408568862 557417658 /nfs/dbraw/zinc/41/76/58/557417658.db2.gz VAMHJCBFYKFJKR-QMIHWGKISA-N 0 2 446.301 3.370 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-] ZINC000408568862 557417660 /nfs/dbraw/zinc/41/76/60/557417660.db2.gz VAMHJCBFYKFJKR-QMIHWGKISA-N 0 2 446.301 3.370 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1 ZINC000033793947 569246998 /nfs/dbraw/zinc/24/69/98/569246998.db2.gz UHDWHZLEHADOEE-VQHVLOKHSA-N 0 2 425.397 3.021 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409310490 556636605 /nfs/dbraw/zinc/63/66/05/556636605.db2.gz VGAJLAIXJOLTBE-YWEYNIOJSA-N 0 2 440.368 3.462 40 5 IGBBLN O=c1[nH][nH]c(-c2ccc([N+](=O)[O-])cc2)c1-n1nc(-c2ccccc2)c2ccccc2c1=O ZINC000102916286 557411970 /nfs/dbraw/zinc/41/19/70/557411970.db2.gz XUWPFLFLMRZOLL-NRFANRHFSA-N 0 2 425.404 3.047 40 5 IGBBLN COc1ccc(C(=O)N2CC[NH+]([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1[N+](=O)[O-] ZINC000408610724 557421654 /nfs/dbraw/zinc/42/16/54/557421654.db2.gz RWEGURDCFWWYFY-GOSISDBHSA-N 0 2 445.447 3.106 40 5 IGBBLN CC1(C)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@H]1[N+](=O)[O-] ZINC000245226305 569499471 /nfs/dbraw/zinc/49/94/71/569499471.db2.gz PZIQMTLYSMCNCR-XMTFNYHQSA-N 0 2 445.388 3.205 40 5 IGBBLN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)cc1 ZINC000409105584 556958520 /nfs/dbraw/zinc/95/85/20/556958520.db2.gz ISMSIOQSPXZPIG-MHWRWJLKSA-N 0 2 443.437 3.374 40 5 IGBBLN COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1Br ZINC000012498111 569304480 /nfs/dbraw/zinc/30/44/80/569304480.db2.gz BAYBELWXBVJSJI-UHFFFAOYSA-N 0 2 426.248 3.198 40 5 IGBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1ccccc1[N+](=O)[O-] ZINC000035108811 555779049 /nfs/dbraw/zinc/77/90/49/555779049.db2.gz LFOFYBGSRMMCQZ-SOFGYWHQSA-N 0 2 440.368 3.050 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409322258 556637325 /nfs/dbraw/zinc/63/73/25/556637325.db2.gz IRLPSFQXDOXZGD-ALCCZGGFSA-N 0 2 440.368 3.462 40 5 IGBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(I)cc1 ZINC000014270318 557429737 /nfs/dbraw/zinc/42/97/37/557429737.db2.gz FMJKOGQLRCHFCF-UHFFFAOYSA-N 0 2 443.222 3.032 40 5 IGBBLN O=c1[nH][nH]c(-c2ccc([N+](=O)[O-])cc2)c1-n1nc(-c2ccccc2)c2ccccc2c1=O ZINC000102916283 557411958 /nfs/dbraw/zinc/41/19/58/557411958.db2.gz XUWPFLFLMRZOLL-OAQYLSRUSA-N 0 2 425.404 3.047 40 5 IGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccs1 ZINC000059109355 569459005 /nfs/dbraw/zinc/45/90/05/569459005.db2.gz WNRNPEASNUBJOD-FNORWQNLSA-N 0 2 429.410 3.234 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1 ZINC000033631395 569245033 /nfs/dbraw/zinc/24/50/33/569245033.db2.gz KFWBXQPYKMWGPN-KRXBUXKQSA-N 0 2 443.799 3.435 40 5 IGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1 ZINC000035362089 556083946 /nfs/dbraw/zinc/08/39/46/556083946.db2.gz LGVUGMKPWIVNQN-UXBLZVDNSA-N 0 2 437.408 3.480 40 5 IGBBLN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000409174103 556633089 /nfs/dbraw/zinc/63/30/89/556633089.db2.gz LHFQPIVLARUXEA-UHFFFAOYSA-N 0 2 449.876 3.392 40 5 IGBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc(I)c1 ZINC000035999671 568941989 /nfs/dbraw/zinc/94/19/89/568941989.db2.gz KSEIJNVEYJTVKD-UHFFFAOYSA-N 0 2 443.222 3.032 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1 ZINC000034688203 569247224 /nfs/dbraw/zinc/24/72/24/569247224.db2.gz IQLGOGHLJWYWQE-WEVVVXLNSA-N 0 2 439.424 3.329 40 5 IGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccccc3[N+](=O)[O-])c3ccccc23)[nH]1 ZINC000108113739 569252335 /nfs/dbraw/zinc/25/23/35/569252335.db2.gz MMZPRUVJFRLVMI-MDZDMXLPSA-N 0 2 433.380 3.053 40 5 IGBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1I ZINC000012495549 569304504 /nfs/dbraw/zinc/30/45/04/569304504.db2.gz VVNVXOBYSVSEBB-UHFFFAOYSA-N 0 2 443.222 3.032 40 5 IGBBLN CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004009105 569458024 /nfs/dbraw/zinc/45/80/24/569458024.db2.gz VBOPKTYHIIMLBP-XEZPLFJOSA-N 0 2 429.376 3.102 40 5 IGBBLN O=C([O-])c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015675734 526365747 /nfs/dbraw/zinc/36/57/47/526365747.db2.gz BMNMQOJMLNEOMO-IBGZPJMESA-N 0 2 446.423 3.366 40 5 biogenic,in-vitro IGBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000014270321 557429654 /nfs/dbraw/zinc/42/96/54/557429654.db2.gz FORWURGJJFWUKT-UHFFFAOYSA-N 0 2 445.457 3.326 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl ZINC000107675875 569250831 /nfs/dbraw/zinc/25/08/31/569250831.db2.gz WEZYZVSIVBMLGO-SOFGYWHQSA-N 0 2 443.799 3.023 40 5 IGBBLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O)N1CCCCC1 ZINC000409382412 556639027 /nfs/dbraw/zinc/63/90/27/556639027.db2.gz LXEZXDKYWHPZJO-QPEQYQDCSA-N 0 2 425.850 3.003 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408568852 557417020 /nfs/dbraw/zinc/41/70/20/557417020.db2.gz VAMHJCBFYKFJKR-ADLFWFRXSA-N 0 2 446.301 3.370 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-] ZINC000408568852 557417027 /nfs/dbraw/zinc/41/70/27/557417027.db2.gz VAMHJCBFYKFJKR-ADLFWFRXSA-N 0 2 446.301 3.370 40 5 IGBBLN CN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162496 569460596 /nfs/dbraw/zinc/46/05/96/569460596.db2.gz MDFXIAAFEUNZRD-WWGRRREGSA-N 0 2 429.376 3.102 40 5 IGBBLN CCOc1cc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408758375 556634959 /nfs/dbraw/zinc/63/49/59/556634959.db2.gz JGIIOIBKWSCNLL-YBEGLDIGSA-N 0 2 429.410 3.080 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] ZINC000408568858 557417335 /nfs/dbraw/zinc/41/73/35/557417335.db2.gz VAMHJCBFYKFJKR-BOUXLOLZSA-N 0 2 446.301 3.370 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-] ZINC000408568858 557417340 /nfs/dbraw/zinc/41/73/40/557417340.db2.gz VAMHJCBFYKFJKR-BOUXLOLZSA-N 0 2 446.301 3.370 40 5 IGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 ZINC000409168921 556983221 /nfs/dbraw/zinc/98/32/21/556983221.db2.gz NQRQDYIKOUOJRS-UHFFFAOYSA-N 0 2 429.458 3.318 40 5 IGBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F ZINC000108931458 569253160 /nfs/dbraw/zinc/25/31/60/569253160.db2.gz KTUAMFPOSDWIKE-GIDUJCDVSA-N 0 2 435.364 3.254 40 5 IGBBLN CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@H]1[N+](=O)[O-] ZINC000226498680 569423622 /nfs/dbraw/zinc/42/36/22/569423622.db2.gz PZIQMTLYSMCNCR-XLAORIBOSA-N 0 2 445.388 3.205 40 5 IGBBLN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])[C@@H]1[N+](=O)[O-] ZINC000101534006 557290812 /nfs/dbraw/zinc/29/08/12/557290812.db2.gz PZIQMTLYSMCNCR-BDXSIMOUSA-N 0 2 445.388 3.205 40 5 IGBBLN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccccc1 ZINC000016491524 568914852 /nfs/dbraw/zinc/91/48/52/568914852.db2.gz APHJVDDQMLKUEB-UHFFFAOYSA-N 0 2 433.467 3.196 40 5 IGBBLN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H]1[N+](=O)[O-] ZINC000101533996 557290711 /nfs/dbraw/zinc/29/07/11/557290711.db2.gz PZIQMTLYSMCNCR-MHORFTMASA-N 0 2 445.388 3.205 40 5 IGBBLN CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004009104 569457981 /nfs/dbraw/zinc/45/79/81/569457981.db2.gz VBOPKTYHIIMLBP-WWGRRREGSA-N 0 2 429.376 3.102 40 5 IGBBLN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000409094928 556950362 /nfs/dbraw/zinc/95/03/62/556950362.db2.gz AKJHMXLZNPYEES-LICLKQGHSA-N 0 2 443.437 3.374 40 5 IGBBLN COc1ccc(C(=O)N2CC[NH+]([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1[N+](=O)[O-] ZINC000408610726 557421637 /nfs/dbraw/zinc/42/16/37/557421637.db2.gz RWEGURDCFWWYFY-SFHVURJKSA-N 0 2 445.447 3.106 40 5 IGBBLN COc1cc(Cl)c([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408567844 557418081 /nfs/dbraw/zinc/41/80/81/557418081.db2.gz RXJHJDPLZCXBGP-QRXQEZHUSA-N 0 2 443.887 3.412 40 5 IGBBLN COc1cc(Cl)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567844 557418082 /nfs/dbraw/zinc/41/80/82/557418082.db2.gz RXJHJDPLZCXBGP-QRXQEZHUSA-N 0 2 443.887 3.412 40 5 IGBBLN CN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162498 569460585 /nfs/dbraw/zinc/46/05/85/569460585.db2.gz MDFXIAAFEUNZRD-XEZPLFJOSA-N 0 2 429.376 3.102 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408568860 557418273 /nfs/dbraw/zinc/41/82/73/557418273.db2.gz VAMHJCBFYKFJKR-DCPHZVHLSA-N 0 2 446.301 3.370 40 5 IGBBLN CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-] ZINC000408568860 557418277 /nfs/dbraw/zinc/41/82/77/557418277.db2.gz VAMHJCBFYKFJKR-DCPHZVHLSA-N 0 2 446.301 3.370 40 5 IGBBLN O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000012403148 562981849 /nfs/dbraw/zinc/98/18/49/562981849.db2.gz LBKLWDAGXTUTST-UHFFFAOYSA-N 0 2 438.352 3.419 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409326204 556637234 /nfs/dbraw/zinc/63/72/34/556637234.db2.gz IDUPHLDJLZVCML-FPLPWBNLSA-N 0 2 440.368 3.462 40 5 IGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409322719 556637429 /nfs/dbraw/zinc/63/74/29/556637429.db2.gz LOEOEWVZXHLRPZ-ZZXKWVIFSA-N 0 2 441.356 3.461 40 5 IGBBLN COc1cc(Cl)c([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408567845 557417303 /nfs/dbraw/zinc/41/73/03/557417303.db2.gz RXJHJDPLZCXBGP-SZFLOTBDSA-N 0 2 443.887 3.412 40 5 IGBBLN COc1cc(Cl)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567845 557417309 /nfs/dbraw/zinc/41/73/09/557417309.db2.gz RXJHJDPLZCXBGP-SZFLOTBDSA-N 0 2 443.887 3.412 40 5 IGBBLN CCCCOC(=O)c1ccc(-n2c3ccc([N+](=O)[O-])cc3cc3c(=O)[nH]c(=O)nc2-3)cc1 ZINC000059497777 557826364 /nfs/dbraw/zinc/82/63/64/557826364.db2.gz MQRSPQDJIGHQHF-UHFFFAOYSA-N 0 2 434.408 3.044 40 5 IGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1 ZINC000034689896 555506914 /nfs/dbraw/zinc/50/69/14/555506914.db2.gz IHXZEUWBIHVEBE-CSKARUKUSA-N 0 2 439.424 3.411 40 5 IGBBLN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409241763 556636022 /nfs/dbraw/zinc/63/60/22/556636022.db2.gz YLTIUZVDTCNQLV-OVCLIPMQSA-N 0 2 444.831 3.048 40 5 IGBBLN COc1cc(Cl)c([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567842 557417645 /nfs/dbraw/zinc/41/76/45/557417645.db2.gz RXJHJDPLZCXBGP-AQZFEABFSA-N 0 2 443.887 3.412 40 5 IGBBLN COc1cc(Cl)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567842 557417647 /nfs/dbraw/zinc/41/76/47/557417647.db2.gz RXJHJDPLZCXBGP-AQZFEABFSA-N 0 2 443.887 3.412 40 5 IGBBLN CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@H]1[N+](=O)[O-] ZINC000245226304 569499461 /nfs/dbraw/zinc/49/94/61/569499461.db2.gz PZIQMTLYSMCNCR-WNRNVDISSA-N 0 2 445.388 3.205 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1ncccc1[N+](=O)[O-] ZINC000409320520 556636996 /nfs/dbraw/zinc/63/69/96/556636996.db2.gz QGNBVVIONQBYNJ-GQCTYLIASA-N 0 2 427.329 3.071 40 5 IGBBLN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408963819 556901983 /nfs/dbraw/zinc/90/19/83/556901983.db2.gz PLPTZZFOAVKYCQ-YVLHZVERSA-N 0 2 443.437 3.374 40 5 IGBBLN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@H]1[N+](=O)[O-] ZINC000101533991 557290805 /nfs/dbraw/zinc/29/08/05/557290805.db2.gz PZIQMTLYSMCNCR-FZDBZEDMSA-N 0 2 445.388 3.205 40 5 IGBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000108283420 569253060 /nfs/dbraw/zinc/25/30/60/569253060.db2.gz FQRAYAUETWTPIJ-XBXARRHUSA-N 0 2 429.816 3.383 40 5 IGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000409140418 556971911 /nfs/dbraw/zinc/97/19/11/556971911.db2.gz DLPBKLXUCRWPBP-UHFFFAOYSA-N 0 2 444.429 3.218 40 5 IGBBLN COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000014784334 557438377 /nfs/dbraw/zinc/43/83/77/557438377.db2.gz LZSRFIKAJMIKKJ-UHFFFAOYSA-N 0 2 426.248 3.198 40 5 IGBBLN O=C(CN1C(=O)SC(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000409356444 556638194 /nfs/dbraw/zinc/63/81/94/556638194.db2.gz GOFBYRCALYGQAP-LZYBPNLTSA-N 0 2 429.366 3.128 40 5 IGBBLN CCOC(=O)c1c(C)c(C(C)=O)sc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000409112676 556958063 /nfs/dbraw/zinc/95/80/63/556958063.db2.gz FSHVKRRFFGWPQK-UHFFFAOYSA-N 0 2 426.472 3.453 40 5 IGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409316590 557060368 /nfs/dbraw/zinc/06/03/68/557060368.db2.gz ZPPOYUWVUPCRTP-DJWKRKHSSA-N 0 2 427.329 3.071 40 5 IGBBLN COc1cc(Cl)c([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567843 557419277 /nfs/dbraw/zinc/41/92/77/557419277.db2.gz RXJHJDPLZCXBGP-DQMRONCHSA-N 0 2 443.887 3.412 40 5 IGBBLN COc1cc(Cl)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567843 557419279 /nfs/dbraw/zinc/41/92/79/557419279.db2.gz RXJHJDPLZCXBGP-DQMRONCHSA-N 0 2 443.887 3.412 40 5 IGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)[nH]1 ZINC000033741177 569246482 /nfs/dbraw/zinc/24/64/82/569246482.db2.gz QSYGYZKZGIHDFW-XVNBXDOJSA-N 0 2 428.332 3.180 40 5 IGBBLN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])[C@H]1[N+](=O)[O-] ZINC000101533999 557290829 /nfs/dbraw/zinc/29/08/29/557290829.db2.gz PZIQMTLYSMCNCR-TVFCKZIOSA-N 0 2 445.388 3.205 40 5 IGBBLN Cc1cc2c(nc3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4O)c(=O)n32)c(C)c1 ZINC000408721628 556618315 /nfs/dbraw/zinc/61/83/15/556618315.db2.gz VRKOQDGTSOVNCQ-NSIKDUERSA-N 0 2 446.282 3.450 40 5 IGBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000034887609 569247942 /nfs/dbraw/zinc/24/79/42/569247942.db2.gz QXNOXFSOEJDNIA-XBXARRHUSA-N 0 2 440.368 3.050 40 5 IGBBLN