smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)cc1 ZINC000409150769 560684035 /nfs/dbraw/zinc/68/40/35/560684035.db2.gz DPGWKXIOLOOFDQ-UHFFFAOYSA-N 0 2 415.431 2.835 40 5 HFBBLN COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000036092507 557834377 /nfs/dbraw/zinc/83/43/77/557834377.db2.gz CCNCWUDUWLWPSO-XBXARRHUSA-N 0 2 403.416 2.844 40 5 HFBBLN O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000000909094 568749428 /nfs/dbraw/zinc/74/94/28/568749428.db2.gz HRGJNHXILMPDRT-TYNCELHUSA-N 0 2 415.349 2.760 40 5 HFBBLN CCn1c2cc(NS(=O)(=O)c3ccc(C)cc3)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408536307 557329316 /nfs/dbraw/zinc/32/93/16/557329316.db2.gz WBNKJDDZQLEXDG-UHFFFAOYSA-N 0 2 404.448 2.860 40 5 HFBBLN O=C(NN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000409001502 560663984 /nfs/dbraw/zinc/66/39/84/560663984.db2.gz WIIXMCSMGRTNSB-NVNXTCNLSA-N 0 2 413.367 2.705 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408567826 559218309 /nfs/dbraw/zinc/21/83/09/559218309.db2.gz RPAMAYVIJGLZTE-FOPRYUNUSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408567826 559218311 /nfs/dbraw/zinc/21/83/11/559218311.db2.gz RPAMAYVIJGLZTE-FOPRYUNUSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccs1 ZINC000034688639 569351501 /nfs/dbraw/zinc/35/15/01/569351501.db2.gz GGEVPQVDHFWYET-GQCTYLIASA-N 0 2 415.383 2.843 40 5 HFBBLN O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009030193 569391280 /nfs/dbraw/zinc/39/12/80/569391280.db2.gz NQSQSODDYSCIEY-HUBLWGQQSA-N 0 2 415.349 2.760 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408567829 559218551 /nfs/dbraw/zinc/21/85/51/559218551.db2.gz RPAMAYVIJGLZTE-UOXRKKOCSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408567829 559218552 /nfs/dbraw/zinc/21/85/52/559218552.db2.gz RPAMAYVIJGLZTE-UOXRKKOCSA-N 0 2 417.849 2.879 40 5 HFBBLN Cc1n[nH]c(C)c1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014404460 560845248 /nfs/dbraw/zinc/84/52/48/560845248.db2.gz OUDFMYKNOVWARZ-UHFFFAOYSA-N 0 2 415.431 2.988 40 5 HFBBLN O=C(NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1cccnc1 ZINC000020479236 568612429 /nfs/dbraw/zinc/61/24/29/568612429.db2.gz XIAKMVFDALGNBT-UHFFFAOYSA-N 0 2 404.338 2.723 40 5 HFBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000007323169 132323762 /nfs/dbraw/zinc/32/37/62/132323762.db2.gz KGBOBOZFQPZUNI-UHFFFAOYSA-N 0 2 405.432 2.703 40 5 HFBBLN COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408565075 559218612 /nfs/dbraw/zinc/21/86/12/559218612.db2.gz HOXYDFPYJNRIGW-SZFLOTBDSA-N 0 2 409.442 2.758 40 5 HFBBLN C[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409203071 559244780 /nfs/dbraw/zinc/24/47/80/559244780.db2.gz VYBDIAMMLGFJGJ-PDICVPPASA-N 0 2 405.432 2.738 40 5 HFBBLN O=c1nc2n(-c3cccc(Br)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 ZINC000059497769 568708219 /nfs/dbraw/zinc/70/82/19/568708219.db2.gz HHJGHHYABRTYQF-UHFFFAOYSA-N 0 2 413.187 2.850 40 5 HFBBLN O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O)N1CCCC1 ZINC000408552820 559218199 /nfs/dbraw/zinc/21/81/99/559218199.db2.gz VSEHTHVBSIJEKC-WUXMJOGZSA-N 0 2 411.823 2.613 40 5 HFBBLN COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3O)n2)cc1 ZINC000408545019 559217294 /nfs/dbraw/zinc/21/72/94/559217294.db2.gz MLLVVDKOQNCRPG-UHFFFAOYSA-N 0 2 401.404 2.825 40 5 HFBBLN COc1cc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408762344 559226603 /nfs/dbraw/zinc/22/66/03/559226603.db2.gz KFZAYZDJULSSBK-DHDCSXOGSA-N 0 2 415.383 2.690 40 5 HFBBLN CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409104471 560675628 /nfs/dbraw/zinc/67/56/28/560675628.db2.gz ZWZRFPHHEDFSDK-NYYWCZLTSA-N 0 2 400.796 2.942 40 5 HFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccccc3[N+](=O)[O-])c2)[nH]1 ZINC000108057807 569353379 /nfs/dbraw/zinc/35/33/79/569353379.db2.gz KUTFBPKMAMJEQW-CMDGGOBGSA-N 0 2 410.342 2.629 40 5 HFBBLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000032151385 522061995 /nfs/dbraw/zinc/06/19/95/522061995.db2.gz ZYUIZDZFYPAAQD-UHFFFAOYSA-N 0 2 400.796 2.844 40 5 HFBBLN COc1ccc(OC)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c1 ZINC000408564924 559218455 /nfs/dbraw/zinc/21/84/55/559218455.db2.gz GLHWNMJRVGJKMP-UFGBVDADSA-N 0 2 409.442 2.758 40 5 HFBBLN COc1ccc(OC)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c1 ZINC000408564922 559218777 /nfs/dbraw/zinc/21/87/77/559218777.db2.gz GLHWNMJRVGJKMP-RJJVWVDVSA-N 0 2 409.442 2.758 40 5 HFBBLN CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)CC1 ZINC000409345727 560714704 /nfs/dbraw/zinc/71/47/04/560714704.db2.gz NEEXVRZXLDAJJI-OQLLNIDSSA-N 0 2 405.432 2.595 40 5 HFBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000006441298 569332419 /nfs/dbraw/zinc/33/24/19/569332419.db2.gz YZFRJDHZYAYIGC-XBXARRHUSA-N 0 2 413.361 2.869 40 5 HFBBLN O=C(Oc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000033688658 569350991 /nfs/dbraw/zinc/35/09/91/569350991.db2.gz RJBGVRBYAORYSR-BQYQJAHWSA-N 0 2 424.325 2.682 40 5 HFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)[nH]1 ZINC000107831590 569353046 /nfs/dbraw/zinc/35/30/46/569353046.db2.gz GAICREDZDTXHPK-DUXPYHPUSA-N 0 2 404.722 2.963 40 5 HFBBLN C[C@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409203068 560693613 /nfs/dbraw/zinc/69/36/13/560693613.db2.gz VYBDIAMMLGFJGJ-GPILYODUSA-N 0 2 405.432 2.738 40 5 HFBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1ccccc1F ZINC000006761987 560746600 /nfs/dbraw/zinc/74/66/00/560746600.db2.gz RWMWVSNZQGGNSQ-SOFGYWHQSA-N 0 2 413.361 2.869 40 5 HFBBLN CCCCCCn1ccc2nc3ccn(-c4nnc(COC)[nH]4)c(=O)c3cc2c1=O ZINC000040398981 520139129 /nfs/dbraw/zinc/13/91/29/520139129.db2.gz QJARQRGKXWOJLS-UHFFFAOYSA-N 0 2 408.462 2.545 40 5 HFBBLN COc1ccc(OC)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c1 ZINC000408564925 559219181 /nfs/dbraw/zinc/21/91/81/559219181.db2.gz GLHWNMJRVGJKMP-ZJDLJICXSA-N 0 2 409.442 2.758 40 5 HFBBLN Cc1ccc(OCCOc2ccccc2C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000107568619 569352681 /nfs/dbraw/zinc/35/26/81/569352681.db2.gz MLULPYCFSYVNPL-DHZHZOJOSA-N 0 2 409.398 2.908 40 5 HFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)[nH]1 ZINC000108245167 569353473 /nfs/dbraw/zinc/35/34/73/569353473.db2.gz XRBGLTURODJWNL-JXMROGBWSA-N 0 2 410.342 2.629 40 5 HFBBLN COCc1nnc(-n2ccc3nc4ccn([C@H]5CCCC[C@@H]5C)c(=O)c4cc3c2=O)[nH]1 ZINC000040398993 523162957 /nfs/dbraw/zinc/16/29/57/523162957.db2.gz FMCXJQKQHDBTOP-UGSOOPFHSA-N 0 2 420.473 2.716 40 5 HFBBLN COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408565072 559218352 /nfs/dbraw/zinc/21/83/52/559218352.db2.gz HOXYDFPYJNRIGW-QRXQEZHUSA-N 0 2 409.442 2.758 40 5 HFBBLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000036033897 569079236 /nfs/dbraw/zinc/07/92/36/569079236.db2.gz JRPSUKYENLATSN-QXUMQBBKSA-N 0 2 419.393 2.864 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408567827 559219207 /nfs/dbraw/zinc/21/92/07/559219207.db2.gz RPAMAYVIJGLZTE-GCKAQTDUSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408567827 559219209 /nfs/dbraw/zinc/21/92/09/559219209.db2.gz RPAMAYVIJGLZTE-GCKAQTDUSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408565069 557472384 /nfs/dbraw/zinc/47/23/84/557472384.db2.gz HOXYDFPYJNRIGW-AQZFEABFSA-N 0 2 409.442 2.758 40 5 HFBBLN CC(C)N(C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)C(C)C ZINC000409201466 559244737 /nfs/dbraw/zinc/24/47/37/559244737.db2.gz NHDAEQANWOOGFV-NVNXTCNLSA-N 0 2 407.448 2.982 40 5 HFBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000033590421 568697563 /nfs/dbraw/zinc/69/75/63/568697563.db2.gz HLSKMNGLFWIVFA-VQHVLOKHSA-N 0 2 409.354 2.782 40 5 HFBBLN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)o1 ZINC000108283191 569353596 /nfs/dbraw/zinc/35/35/96/569353596.db2.gz MHNXQUJJMUSWDE-NTUHNPAUSA-N 0 2 404.356 2.917 40 5 HFBBLN COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCCC[C@H]5C)c(=O)c4cc3c2=O)[nH]1 ZINC000040398994 523164350 /nfs/dbraw/zinc/16/43/50/523164350.db2.gz FMCXJQKQHDBTOP-FZKQIMNGSA-N 0 2 420.473 2.716 40 5 HFBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000004884724 559196682 /nfs/dbraw/zinc/19/66/82/559196682.db2.gz MIXKIKKICSJSTA-UHFFFAOYSA-N 0 2 417.443 2.703 40 5 HFBBLN COC(=O)c1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)ccc1Cl ZINC000223829829 569031764 /nfs/dbraw/zinc/03/17/64/569031764.db2.gz VJDFGCAESVFGDD-UHFFFAOYSA-N 0 2 400.796 2.844 40 5 HFBBLN COc1ccc(OC)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c1 ZINC000408564923 559218566 /nfs/dbraw/zinc/21/85/66/559218566.db2.gz GLHWNMJRVGJKMP-RYTRXMBJSA-N 0 2 409.442 2.758 40 5 HFBBLN O=C(NN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408759942 559226228 /nfs/dbraw/zinc/22/62/28/559226228.db2.gz OPJHQEUPACPSLX-ZROIWOOFSA-N 0 2 414.355 2.884 40 5 HFBBLN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409012294 560665639 /nfs/dbraw/zinc/66/56/39/560665639.db2.gz QEDNXXHNTPTQOU-AUEGDVLESA-N 0 2 400.796 2.942 40 5 HFBBLN CCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-] ZINC000017083364 569272983 /nfs/dbraw/zinc/27/29/83/569272983.db2.gz HLNSJBUHFFKPOT-UHFFFAOYSA-N 0 2 406.376 2.734 40 5 HFBBLN O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009030190 569391233 /nfs/dbraw/zinc/39/12/33/569391233.db2.gz NQSQSODDYSCIEY-XUJVJEKNSA-N 0 2 415.349 2.760 40 5 HFBBLN CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408535371 557331647 /nfs/dbraw/zinc/33/16/47/557331647.db2.gz SLIBEIQHSHEGDI-UHFFFAOYSA-N 0 2 405.436 2.824 40 5 HFBBLN Cc1n[nH]c(C)c1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000014404593 560845424 /nfs/dbraw/zinc/84/54/24/560845424.db2.gz SCQGWVXSYCUGRQ-UHFFFAOYSA-N 0 2 415.431 2.988 40 5 HFBBLN O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000169546534 569093236 /nfs/dbraw/zinc/09/32/36/569093236.db2.gz HRGJNHXILMPDRT-HUBLWGQQSA-N 0 2 415.349 2.760 40 5 HFBBLN O=[N+]([O-])c1ccc(-c2nnc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000039757170 569351923 /nfs/dbraw/zinc/35/19/23/569351923.db2.gz FGBBVWGVPBZBPB-UHFFFAOYSA-N 0 2 407.389 2.822 40 5 HFBBLN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1 ZINC000107768761 569352908 /nfs/dbraw/zinc/35/29/08/569352908.db2.gz CLLYWEVRXXGIPT-VGOFMYFVSA-N 0 2 404.356 2.917 40 5 HFBBLN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)o1 ZINC000107736482 569352928 /nfs/dbraw/zinc/35/29/28/569352928.db2.gz PPDIREXIHXEMGR-VGOFMYFVSA-N 0 2 404.356 2.917 40 5 HFBBLN O=C1N[C@@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090198 569391541 /nfs/dbraw/zinc/39/15/41/569391541.db2.gz XHWWAARUXDSGHW-HUBLWGQQSA-N 0 2 415.349 2.760 40 5 HFBBLN O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013427040 569413938 /nfs/dbraw/zinc/41/39/38/569413938.db2.gz HRGJNHXILMPDRT-XUJVJEKNSA-N 0 2 415.349 2.760 40 5 HFBBLN COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c(F)c1F ZINC000017091765 569274645 /nfs/dbraw/zinc/27/46/45/569274645.db2.gz PBMIIZSNAPGENH-UHFFFAOYSA-N 0 2 419.312 2.992 40 5 HFBBLN O=c1nc2n(-c3ccc(I)cc3)c3ccccc3cc-2c(=O)[nH]1 ZINC000001437011 568930657 /nfs/dbraw/zinc/93/06/57/568930657.db2.gz LYVWTXUSCPBIOS-UHFFFAOYSA-N 0 2 415.190 2.783 40 5 HFBBLN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409012295 559237155 /nfs/dbraw/zinc/23/71/55/559237155.db2.gz QEDNXXHNTPTQOU-IGCGCMMHSA-N 0 2 400.796 2.942 40 5 HFBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000033856450 569351448 /nfs/dbraw/zinc/35/14/48/569351448.db2.gz FARNEWLNUWEGII-XCVCLJGOSA-N 0 2 424.325 2.682 40 5 HFBBLN COc1cccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1O ZINC000408753808 559226261 /nfs/dbraw/zinc/22/62/61/559226261.db2.gz KLUDPBLFWARUJD-ZROIWOOFSA-N 0 2 415.383 2.690 40 5 HFBBLN COCc1nnc(-n2ccc3nc4ccn(C5CCCCCC5)c(=O)c4cc3c2=O)[nH]1 ZINC000040399000 523163438 /nfs/dbraw/zinc/16/34/38/523163438.db2.gz YNYFUPKWFPFDAN-UHFFFAOYSA-N 0 2 420.473 2.860 40 5 HFBBLN COCc1nnc(-n2ccc3nc4ccn([C@H]5CCCC[C@H]5C)c(=O)c4cc3c2=O)[nH]1 ZINC000040398992 523164468 /nfs/dbraw/zinc/16/44/68/523164468.db2.gz FMCXJQKQHDBTOP-ACJLOTCBSA-N 0 2 420.473 2.716 40 5 HFBBLN Nn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000409172573 560686764 /nfs/dbraw/zinc/68/67/64/560686764.db2.gz KYKQQVVFYCFWQH-UHFFFAOYSA-N 0 2 420.838 2.657 40 5 HFBBLN Cc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)o1 ZINC000016921271 569267605 /nfs/dbraw/zinc/26/76/05/569267605.db2.gz DRLCXDVZNDEIDB-AUWJEWJLSA-N 0 2 403.372 2.877 40 5 HFBBLN O=c1[nH]c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCCC3)cc2[nH]1 ZINC000408532220 557312496 /nfs/dbraw/zinc/31/24/96/557312496.db2.gz MEGDBPIBZQNDAZ-UHFFFAOYSA-N 0 2 403.420 2.578 40 5 HFBBLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015675069 291229419 /nfs/dbraw/zinc/22/94/19/291229419.db2.gz OVVJYEMUKWNENC-SJORKVTESA-N 0 2 410.386 2.651 40 5 biogenic,in-vitro HFBBLN O=C([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015675069 291229421 /nfs/dbraw/zinc/22/94/21/291229421.db2.gz OVVJYEMUKWNENC-SJORKVTESA-N 0 2 410.386 2.651 40 5 biogenic,in-vitro HFBBLN COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408565071 559219203 /nfs/dbraw/zinc/21/92/03/559219203.db2.gz HOXYDFPYJNRIGW-DQMRONCHSA-N 0 2 409.442 2.758 40 5 HFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(Br)o2)[nH]1 ZINC000034794311 569351557 /nfs/dbraw/zinc/35/15/57/569351557.db2.gz DDTHSZMTPRGUBD-OWOJBTEDSA-N 0 2 406.974 2.672 40 5 HFBBLN Cc1n[nH]c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000014404735 559165608 /nfs/dbraw/zinc/16/56/08/559165608.db2.gz ZJUDXKNYJGMNSJ-UHFFFAOYSA-N 0 2 415.431 2.988 40 5 HFBBLN Nn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000409157357 560685564 /nfs/dbraw/zinc/68/55/64/560685564.db2.gz IWLLJTMXAVTDIY-UHFFFAOYSA-N 0 2 420.838 2.657 40 5 HFBBLN CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409214582 560696459 /nfs/dbraw/zinc/69/64/59/560696459.db2.gz WFJWYBXWAKPCLM-GDNBJRDFSA-N 0 2 407.448 2.985 40 5 HFBBLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000016401068 569041230 /nfs/dbraw/zinc/04/12/30/569041230.db2.gz JRPSUKYENLATSN-ATNYCFDYSA-N 0 2 419.393 2.864 40 5 HFBBLN O=C1N[C@@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090196 569391525 /nfs/dbraw/zinc/39/15/25/569391525.db2.gz XHWWAARUXDSGHW-XUJVJEKNSA-N 0 2 415.349 2.760 40 5 HFBBLN COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCCC[C@@H]5C)c(=O)c4cc3c2=O)[nH]1 ZINC000040398995 523163774 /nfs/dbraw/zinc/16/37/74/523163774.db2.gz FMCXJQKQHDBTOP-SCLBCKFNSA-N 0 2 420.473 2.716 40 5 HFBBLN CCn1c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2sc1=O ZINC000225690478 568664607 /nfs/dbraw/zinc/66/46/07/568664607.db2.gz TTZYBAXUPCJZOW-UHFFFAOYSA-N 0 2 409.445 2.801 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408567828 559218417 /nfs/dbraw/zinc/21/84/17/559218417.db2.gz RPAMAYVIJGLZTE-OPURJYLOSA-N 0 2 417.849 2.879 40 5 HFBBLN COc1cc(Cl)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408567828 559218418 /nfs/dbraw/zinc/21/84/18/559218418.db2.gz RPAMAYVIJGLZTE-OPURJYLOSA-N 0 2 417.849 2.879 40 5 HFBBLN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)ccc21 ZINC000223975341 568565088 /nfs/dbraw/zinc/56/50/88/568565088.db2.gz DGHQVOWWLVCXGD-UHFFFAOYSA-N 0 2 405.432 2.703 40 5 HFBBLN O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000036056510 569083413 /nfs/dbraw/zinc/08/34/13/569083413.db2.gz HRGJNHXILMPDRT-SLEUVZQESA-N 0 2 415.349 2.760 40 5 HFBBLN