smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000004670089 181134744 /nfs/dbraw/zinc/13/47/44/181134744.db2.gz OEQADNOYKFZIMV-NSHDSACASA-N 0 1 324.720 3.147 50 5 DGBAMN Cc1cccc([N+](=O)[O-])c1NC(=O)CN(CCC(C)C)C1CC1 ZINC000058148108 184080788 /nfs/dbraw/zinc/08/07/88/184080788.db2.gz NWFSMWFKLNWOSQ-UHFFFAOYSA-N 0 1 319.405 3.352 50 5 DGBAMN COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000019874468 277940844 /nfs/dbraw/zinc/94/08/44/277940844.db2.gz WFEYXSMSLILRMA-KRWDZBQOSA-N 0 1 323.352 3.320 50 5 DGBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000005011074 431303219 /nfs/dbraw/zinc/30/32/19/431303219.db2.gz SXZJVZUGVRAYHX-UHFFFAOYSA-N 0 1 312.734 3.049 50 5 DGBAMN O=[N+]([O-])c1ccccc1-c1ccc(C[N@@H+]2CCC[C@H](CO)C2)o1 ZINC000004986603 431304241 /nfs/dbraw/zinc/30/42/41/431304241.db2.gz FJJOKZBVCRHNQS-ZDUSSCGKSA-N 0 1 316.357 3.059 50 5 DGBAMN CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cccc2c[nH]nc21 ZINC000025982546 431668880 /nfs/dbraw/zinc/66/88/80/431668880.db2.gz NNYKHBJORDAJNP-UHFFFAOYSA-N 0 1 324.340 3.133 50 5 DGBAMN CNc1ccc(CN[C@H]2CCCc3occc32)cc1[N+](=O)[O-] ZINC000089396007 431864924 /nfs/dbraw/zinc/86/49/24/431864924.db2.gz SCUXFVBMSSNHSD-ZDUSSCGKSA-N 0 1 301.346 3.397 50 5 DGBAMN O=[N+]([O-])c1ccc(O)cc1CNc1ccc(Cn2cccn2)cc1 ZINC000095428668 185362444 /nfs/dbraw/zinc/36/24/44/185362444.db2.gz NYSVOCMSRDVRDG-UHFFFAOYSA-N 0 1 324.340 3.157 50 5 DGBAMN O=[N+]([O-])c1cc(F)ccc1NCCc1nc2ccc(F)cc2[nH]1 ZINC000072313850 191120663 /nfs/dbraw/zinc/12/06/63/191120663.db2.gz JWIXFOGXRIRQBA-UHFFFAOYSA-N 0 1 318.283 3.404 50 5 DGBAMN Cc1nn(C)c(C)c1[C@H](C)NCc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000078553241 431681913 /nfs/dbraw/zinc/68/19/13/431681913.db2.gz RRZJQUIISJPRAU-VIFPVBQESA-N 0 1 322.796 3.449 50 5 DGBAMN Cc1cc(N2CCC([C@@H](C)O)CC2)c2cc([N+](=O)[O-])ccc2n1 ZINC000097083868 280546455 /nfs/dbraw/zinc/54/64/55/280546455.db2.gz BGFFZTXEFQHQDG-GFCCVEGCSA-N 0 1 315.373 3.049 50 5 DGBAMN Cc1cccc(O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1 ZINC000008215312 431388371 /nfs/dbraw/zinc/38/83/71/431388371.db2.gz STLIXZKKYPPGCQ-LLVKDONJSA-N 0 1 316.313 3.015 50 5 DGBAMN COc1cc(CNc2nc3ccccc3o2)cc([N+](=O)[O-])c1O ZINC000097231822 431966484 /nfs/dbraw/zinc/96/64/84/431966484.db2.gz UHAQSCCZYDPMQZ-UHFFFAOYSA-N 0 1 315.285 3.062 50 5 DGBAMN Cc1n[nH]c(C(F)F)c1NC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000095455776 185369932 /nfs/dbraw/zinc/36/99/32/185369932.db2.gz AZUDHGRDRMAAFL-UHFFFAOYSA-N 0 1 311.248 3.208 50 5 DGBAMN O=C(CSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000005049841 181196932 /nfs/dbraw/zinc/19/69/32/181196932.db2.gz QASVSBOXFJIYFC-UHFFFAOYSA-N 0 1 304.327 3.031 50 5 DGBAMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000004532374 285134966 /nfs/dbraw/zinc/13/49/66/285134966.db2.gz ANGSZTFGELRKAJ-UHFFFAOYSA-N 0 1 312.734 3.049 50 5 DGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000000348126 275037386 /nfs/dbraw/zinc/03/73/86/275037386.db2.gz OZXDXCPXAFNROX-UHFFFAOYSA-N 0 1 312.734 3.049 50 5 DGBAMN COc1cc(Nc2[nH]nc(C)c2[N+](=O)[O-])c(OC)cc1Cl ZINC000004457750 181110736 /nfs/dbraw/zinc/11/07/36/181110736.db2.gz WYMDZCYSZLJKQI-UHFFFAOYSA-N 0 1 312.713 3.041 50 5 DGBAMN COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1Cl ZINC000004832280 181158556 /nfs/dbraw/zinc/15/85/56/181158556.db2.gz YEJVCLLNJONGBH-UHFFFAOYSA-N 0 1 322.704 3.215 50 5 DGBAMN CC(C)CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000040063292 183030494 /nfs/dbraw/zinc/03/04/94/183030494.db2.gz ZUDBGENFFNKHKJ-UHFFFAOYSA-N 0 1 305.378 3.044 50 5 DGBAMN O=[N+]([O-])c1cc2c(cc1C[N@H+]1CCC[C@@H]3CCCC[C@H]31)OCO2 ZINC000584904318 400124438 /nfs/dbraw/zinc/12/44/38/400124438.db2.gz KOIFVPRELHHJSH-GXTWGEPZSA-N 0 1 318.373 3.478 50 5 DGBAMN Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)s1 ZINC000000111103 431128380 /nfs/dbraw/zinc/12/83/80/431128380.db2.gz DKCNKEOFFMTBLU-UHFFFAOYSA-N 0 1 312.372 3.074 50 5 DGBAMN S=c1[nH]nc2nc3c4ccccc4c4ccccc4c3nn21 ZINC000017108518 431615347 /nfs/dbraw/zinc/61/53/47/431615347.db2.gz XYUAPQGWVXYLOF-UHFFFAOYSA-N 0 1 303.350 3.268 50 5 DGBAMN CCn1c2ccccc2c2cc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])ccc21 ZINC000047296122 431907948 /nfs/dbraw/zinc/90/79/48/431907948.db2.gz BLNIJSHJJUGWEG-RHSMWYFYSA-N 0 1 323.352 3.418 50 5 DGBAMN Cc1cc(NC[C@@H](O)c2ccco2)c2cc([N+](=O)[O-])ccc2n1 ZINC000096008411 431934001 /nfs/dbraw/zinc/93/40/01/431934001.db2.gz ZANJDFQIYLHJCV-OAHLLOKOSA-N 0 1 313.313 3.190 50 5 DGBAMN Cc1cc(C)cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000000271793 180744525 /nfs/dbraw/zinc/74/45/25/180744525.db2.gz WFZYFMYIHKNZPR-UHFFFAOYSA-N 0 1 306.343 3.012 50 5 DGBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1O ZINC000004014141 181062348 /nfs/dbraw/zinc/06/23/48/181062348.db2.gz SIWASSLWJNRVAY-UHFFFAOYSA-N 0 1 322.704 3.215 50 5 DGBAMN CC[C@H]1CCCCN1Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004989066 181185924 /nfs/dbraw/zinc/18/59/24/181185924.db2.gz DTHBNBYFAKIVGS-ZDUSSCGKSA-N 0 1 308.378 3.377 50 5 DGBAMN O=[N+]([O-])c1cc(C[N@@H+]2CCCC[C@H]2c2cccnc2)ccc1[O-] ZINC000005033025 400086284 /nfs/dbraw/zinc/08/62/84/400086284.db2.gz LHEBYXWGXVRHGX-HNNXBMFYSA-N 0 1 313.357 3.423 50 5 DGBAMN O=[N+]([O-])c1cc(C[N@H+]2CCCC[C@H]2c2cccnc2)ccc1[O-] ZINC000005033025 400086286 /nfs/dbraw/zinc/08/62/86/400086286.db2.gz LHEBYXWGXVRHGX-HNNXBMFYSA-N 0 1 313.357 3.423 50 5 DGBAMN CNc1ccc(C[N@@H+](C)[C@H](C)c2cccnc2)cc1[N+](=O)[O-] ZINC000195561956 400925175 /nfs/dbraw/zinc/92/51/75/400925175.db2.gz FBBMNCVKMZWCLM-GFCCVEGCSA-N 0 1 300.362 3.225 50 5 DGBAMN CNc1ccc(CN(C)[C@H](C)c2cccnc2)cc1[N+](=O)[O-] ZINC000195561956 400925181 /nfs/dbraw/zinc/92/51/81/400925181.db2.gz FBBMNCVKMZWCLM-GFCCVEGCSA-N 0 1 300.362 3.225 50 5 DGBAMN Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000000374336 431172584 /nfs/dbraw/zinc/17/25/84/431172584.db2.gz PHJWSOLLGMQAAF-UHFFFAOYSA-N 0 1 303.158 3.215 50 5 DGBAMN O=[N+]([O-])c1cc(CSc2nc(-c3ccccn3)n[nH]2)cs1 ZINC000071910014 431312703 /nfs/dbraw/zinc/31/27/03/431312703.db2.gz ONSGGDDZRZPHAV-UHFFFAOYSA-N 0 1 319.371 3.129 50 5 DGBAMN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1 ZINC000008215310 431386966 /nfs/dbraw/zinc/38/69/66/431386966.db2.gz STLIXZKKYPPGCQ-NSHDSACASA-N 0 1 316.313 3.015 50 5 DGBAMN CCOc1cccc(N2CCC(c3ccn[nH]3)CC2)c1[N+](=O)[O-] ZINC000097108535 431961112 /nfs/dbraw/zinc/96/11/12/431961112.db2.gz DPHQAYPMWQCGME-UHFFFAOYSA-N 0 1 316.361 3.101 50 5 DGBAMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+]1CCS[C@H]2CCCC[C@H]21 ZINC000241316860 432816043 /nfs/dbraw/zinc/81/60/43/432816043.db2.gz LVNVKKGPPGKLRY-CABCVRRESA-N 0 1 308.403 3.160 50 5 DGBAMN C[C@H](c1ccccc1)N(C)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000040079782 183031989 /nfs/dbraw/zinc/03/19/89/183031989.db2.gz FMQMZCTYBBTCNL-LLVKDONJSA-N 0 1 324.340 3.304 50 5 DGBAMN Cc1cc(N2CCC[C@@](C)(CO)C2)c2cc([N+](=O)[O-])ccc2n1 ZINC000097083953 274705157 /nfs/dbraw/zinc/70/51/57/274705157.db2.gz NTYCMQGSZCOCML-QGZVFWFLSA-N 0 1 315.373 3.050 50 5 DGBAMN Cc1nnc(SCc2cc([N+](=O)[O-])ccc2OC(C)C)[nH]1 ZINC000078443317 431669604 /nfs/dbraw/zinc/66/96/04/431669604.db2.gz AVIYKDNJXFAJRG-UHFFFAOYSA-N 0 1 308.363 3.101 50 5 DGBAMN Cc1n[nH]c(SCc2cc([N+](=O)[O-])ccc2OC(C)C)n1 ZINC000078443317 431669611 /nfs/dbraw/zinc/66/96/11/431669611.db2.gz AVIYKDNJXFAJRG-UHFFFAOYSA-N 0 1 308.363 3.101 50 5 DGBAMN Cc1[nH]ncc1CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000037909066 431851398 /nfs/dbraw/zinc/85/13/98/431851398.db2.gz QFCORLWKIMNIOV-UHFFFAOYSA-N 0 1 300.240 3.257 50 5 DGBAMN CCn1c2ccccc2c2cc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])ccc21 ZINC000047296120 431908108 /nfs/dbraw/zinc/90/81/08/431908108.db2.gz BLNIJSHJJUGWEG-PBHICJAKSA-N 0 1 323.352 3.418 50 5 DGBAMN O=C([O-])C[C@@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000004670088 181134687 /nfs/dbraw/zinc/13/46/87/181134687.db2.gz OEQADNOYKFZIMV-LLVKDONJSA-N 0 1 324.720 3.147 50 5 DGBAMN O=[N+]([O-])c1cc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)ccc1[O-] ZINC000005033028 400086045 /nfs/dbraw/zinc/08/60/45/400086045.db2.gz LHEBYXWGXVRHGX-OAHLLOKOSA-N 0 1 313.357 3.423 50 5 DGBAMN O=[N+]([O-])c1cc(C[N@H+]2CCCC[C@@H]2c2cccnc2)ccc1[O-] ZINC000005033028 400086047 /nfs/dbraw/zinc/08/60/47/400086047.db2.gz LHEBYXWGXVRHGX-OAHLLOKOSA-N 0 1 313.357 3.423 50 5 DGBAMN CSc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000571644 431202938 /nfs/dbraw/zinc/20/29/38/431202938.db2.gz SURHKFOGBBUMLP-UHFFFAOYSA-N 0 1 324.383 3.118 50 5 DGBAMN CC[C@@H]1CCCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000016695541 431613366 /nfs/dbraw/zinc/61/33/66/431613366.db2.gz CSRYRJDUROFNJW-CQSZACIVSA-N 0 1 306.362 3.226 50 5 DGBAMN O=[N+]([O-])c1ccc(CSc2nc(-c3ccco3)n[nH]2)cc1 ZINC000005731211 181277546 /nfs/dbraw/zinc/27/75/46/181277546.db2.gz WTKPWQTVKSARCV-UHFFFAOYSA-N 0 1 302.315 3.265 50 5 DGBAMN CC[N@@H+](Cc1ccccc1)Cc1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000016662984 182056878 /nfs/dbraw/zinc/05/68/78/182056878.db2.gz NQAMQRBHZJPAHU-UHFFFAOYSA-N 0 1 316.357 3.331 50 5 DGBAMN Cc1cc([C@@H]2CCCN2CCc2ccc([N+](=O)[O-])cc2)no1 ZINC000052531158 431956691 /nfs/dbraw/zinc/95/66/91/431956691.db2.gz AGLVPLKHNNAGMC-INIZCTEOSA-N 0 1 301.346 3.271 50 5 DGBAMN CCOC[C@@H]1CCN(c2cc(C)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000097083902 431959986 /nfs/dbraw/zinc/95/99/86/431959986.db2.gz QOHZVLRPDVDJAW-CYBMUJFWSA-N 0 1 315.373 3.314 50 5 DGBAMN COc1cccc(N2CCC[C@H](c3cc(C)n[nH]3)C2)c1[N+](=O)[O-] ZINC000282191816 433525182 /nfs/dbraw/zinc/52/51/82/433525182.db2.gz HIDNQDXRRJIFSR-LBPRGKRZSA-N 0 1 316.361 3.019 50 5 DGBAMN Cc1cc(NCc2ncc(C(F)(F)F)[nH]2)ccc1[N+](=O)[O-] ZINC000952992070 662210839 /nfs/dbraw/zinc/21/08/39/662210839.db2.gz IWBLJOLOYSDQMT-UHFFFAOYSA-N 0 1 300.240 3.257 50 5 DGBAMN O=[N+]([O-])c1ccc(O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000022078436 400198153 /nfs/dbraw/zinc/19/81/53/400198153.db2.gz XYWWRVKWYFXXJC-INIZCTEOSA-N 0 1 313.357 3.423 50 5 DGBAMN O=c1c(-c2ccccc2Cl)c[nH]n1-c1cccc([N+](=O)[O-])c1 ZINC000001400735 431222366 /nfs/dbraw/zinc/22/23/66/431222366.db2.gz LLRYPUYQLVWBKT-UHFFFAOYSA-N 0 1 315.716 3.394 50 5 DGBAMN CCCc1nc(SCc2nc3cc([N+](=O)[O-])ccc3o2)n[nH]1 ZINC000083091770 185213091 /nfs/dbraw/zinc/21/30/91/185213091.db2.gz GGLFENQDYYKXKZ-UHFFFAOYSA-N 0 1 319.346 3.099 50 5 DGBAMN CCCc1n[nH]c(SCc2nc3cc([N+](=O)[O-])ccc3o2)n1 ZINC000083091770 185213092 /nfs/dbraw/zinc/21/30/92/185213092.db2.gz GGLFENQDYYKXKZ-UHFFFAOYSA-N 0 1 319.346 3.099 50 5 DGBAMN COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000100610385 431982319 /nfs/dbraw/zinc/98/23/19/431982319.db2.gz BJGHGOIGNNWKOR-UHFFFAOYSA-N 0 1 311.297 3.162 50 5 aggregator DGBAMN C[C@@H](c1ccccc1)N(C)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000040079780 183032079 /nfs/dbraw/zinc/03/20/79/183032079.db2.gz FMQMZCTYBBTCNL-NSHDSACASA-N 0 1 324.340 3.304 50 5 DGBAMN CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cccc2n[nH]cc21 ZINC000042056662 183231102 /nfs/dbraw/zinc/23/11/02/183231102.db2.gz SDHGBDWVOGFGHE-UHFFFAOYSA-N 0 1 324.340 3.133 50 5 DGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 ZINC000003069527 431282245 /nfs/dbraw/zinc/28/22/45/431282245.db2.gz REAXFDPZKNULSH-UHFFFAOYSA-N 0 1 312.734 3.049 50 5 DGBAMN O=[N+]([O-])c1ccccc1OCCN1CCC[C@H]1c1ccc[nH]1 ZINC000044977905 431879907 /nfs/dbraw/zinc/87/99/07/431879907.db2.gz BKDRQLUOJXSISW-AWEZNQCLSA-N 0 1 301.346 3.139 50 5 DGBAMN O=[N+]([O-])c1ccccc1OCCN1CCC[C@@H]1c1ccc[nH]1 ZINC000044977901 431880332 /nfs/dbraw/zinc/88/03/32/431880332.db2.gz BKDRQLUOJXSISW-CQSZACIVSA-N 0 1 301.346 3.139 50 5 DGBAMN Cc1cc(NC[C@H](O)c2ccco2)c2cc([N+](=O)[O-])ccc2n1 ZINC000096008410 431934607 /nfs/dbraw/zinc/93/46/07/431934607.db2.gz ZANJDFQIYLHJCV-HNNXBMFYSA-N 0 1 313.313 3.190 50 5 DGBAMN Cc1c(CNc2cc(C)nc3ccc([N+](=O)[O-])cc32)cnn1C ZINC000097083957 431960134 /nfs/dbraw/zinc/96/01/34/431960134.db2.gz LRDBKBTXTBLFEC-UHFFFAOYSA-N 0 1 311.345 3.105 50 5 DGBAMN O=C(CSc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000004843165 181162009 /nfs/dbraw/zinc/16/20/09/181162009.db2.gz VHFIJCIPWJZKHY-UHFFFAOYSA-N 0 1 322.317 3.170 50 5 DGBAMN O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)N2CCCCC2)nc1 ZINC000022804090 182336024 /nfs/dbraw/zinc/33/60/24/182336024.db2.gz YQOPUQROLGXXRV-CQSZACIVSA-N 0 1 316.361 3.222 50 5 DGBAMN O=c1oc2ccccc2cc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000020615286 285229088 /nfs/dbraw/zinc/22/90/88/285229088.db2.gz VPUBHDNOALUVRW-UHFFFAOYSA-N 0 1 307.265 3.245 50 5 DGBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)[C@H]1[C@@H]2CCC=CCC[C@@H]21 ZINC000670476029 547759839 /nfs/dbraw/zinc/75/98/39/547759839.db2.gz WAYPPSKMSVGURY-JYAVWHMHSA-N 0 1 302.330 3.231 50 5 DGBAMN CCCCOc1ccc(CSc2nnc(C)[nH]2)cc1[N+](=O)[O-] ZINC000004725057 181143427 /nfs/dbraw/zinc/14/34/27/181143427.db2.gz XWBYSABLLPOCID-UHFFFAOYSA-N 0 1 322.390 3.493 50 5 DGBAMN CCCCOc1ccc(CSc2nc(C)n[nH]2)cc1[N+](=O)[O-] ZINC000004725057 181143429 /nfs/dbraw/zinc/14/34/29/181143429.db2.gz XWBYSABLLPOCID-UHFFFAOYSA-N 0 1 322.390 3.493 50 5 DGBAMN COc1ccc2nc(Sc3ccc([N+](=O)[O-])cn3)[nH]c2c1 ZINC000091302229 193036046 /nfs/dbraw/zinc/03/60/46/193036046.db2.gz LGUNZSHDEHFQMM-UHFFFAOYSA-N 0 1 302.315 3.026 50 5 DGBAMN Cc1ccc([N+](=O)[O-])c(OCCN2CCc3ccccc3C2)c1 ZINC000020322522 182206959 /nfs/dbraw/zinc/20/69/59/182206959.db2.gz AUIABNOHKCXLLO-UHFFFAOYSA-N 0 1 312.369 3.340 50 5 DGBAMN O=[N+]([O-])c1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H](CO)C2)o1 ZINC000004986607 431305467 /nfs/dbraw/zinc/30/54/67/431305467.db2.gz FJJOKZBVCRHNQS-CYBMUJFWSA-N 0 1 316.357 3.059 50 5 DGBAMN COc1ccccc1[C@H](CNc1ccccc1[N+](=O)[O-])N(C)C ZINC000025277899 431652276 /nfs/dbraw/zinc/65/22/76/431652276.db2.gz HVQCPJCEIWLBKH-INIZCTEOSA-N 0 1 315.373 3.318 50 5 DGBAMN C[C@@H](CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc21)c1ccccc1 ZINC000028063581 431699725 /nfs/dbraw/zinc/69/97/25/431699725.db2.gz DPYCILUQEVSQAK-NSHDSACASA-N 0 1 324.340 3.005 50 5 DGBAMN COc1cc(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)cc([N+](=O)[O-])c1[O-] ZINC000229911991 432722722 /nfs/dbraw/zinc/72/27/22/432722722.db2.gz JSPMAJLMBMBAHE-UONOGXRCSA-N 0 1 320.389 3.464 50 5 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ZINC000022804093 182336347 /nfs/dbraw/zinc/33/63/47/182336347.db2.gz YQOPUQROLGXXRV-AWEZNQCLSA-N 0 1 316.361 3.222 50 5 DGBAMN Cc1cccc([N+](=O)[O-])c1NC(=O)CN(C)[C@H](C)CC(C)C ZINC000058159810 184082265 /nfs/dbraw/zinc/08/22/65/184082265.db2.gz BIWAGWMVJLPMHY-CYBMUJFWSA-N 0 1 307.394 3.208 50 5 DGBAMN O=[N+]([O-])c1cc2c(cc1C[N@H+]1CCC[C@H]3CCCC[C@H]31)OCO2 ZINC000584904319 400124624 /nfs/dbraw/zinc/12/46/24/400124624.db2.gz KOIFVPRELHHJSH-TZMCWYRMSA-N 0 1 318.373 3.478 50 5 DGBAMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+]1CCS[C@@H]2CCCC[C@@H]21 ZINC000093689884 400253559 /nfs/dbraw/zinc/25/35/59/400253559.db2.gz LVNVKKGPPGKLRY-LSDHHAIUSA-N 0 1 308.403 3.160 50 5 DGBAMN Cc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1 ZINC000019634359 431620699 /nfs/dbraw/zinc/62/06/99/431620699.db2.gz KWSSXOJHKMAZNW-UHFFFAOYSA-N 0 1 317.414 3.287 50 5 DGBAMN Cc1cc(N2CCC([C@H](C)O)CC2)c2cc([N+](=O)[O-])ccc2n1 ZINC000097083869 280546565 /nfs/dbraw/zinc/54/65/65/280546565.db2.gz BGFFZTXEFQHQDG-LBPRGKRZSA-N 0 1 315.373 3.049 50 5 DGBAMN CN1CCN(Cc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2)C1 ZINC000089382541 431864171 /nfs/dbraw/zinc/86/41/71/431864171.db2.gz AYNPJOQQSDNNEZ-SFHVURJKSA-N 0 1 311.385 3.084 50 5 DGBAMN COc1cc(CNc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1O ZINC000034860051 431822527 /nfs/dbraw/zinc/82/25/27/431822527.db2.gz IOMLLUUIQGWVFJ-UHFFFAOYSA-N 0 1 310.256 3.199 50 5 DGBAMN CCCCN(C)Cc1cc(OC)c(OC(F)F)cc1[N+](=O)[O-] ZINC000053778389 431966234 /nfs/dbraw/zinc/96/62/34/431966234.db2.gz CQRXJZWKCIKRSX-UHFFFAOYSA-N 0 1 318.320 3.437 50 5 DGBAMN O=[N+]([O-])c1ccc(CN2CCC(O)(c3ccccc3)CC2)cc1 ZINC000140204379 186026084 /nfs/dbraw/zinc/02/60/84/186026084.db2.gz GPUGNKUQDDEOPL-UHFFFAOYSA-N 0 1 312.369 3.078 50 5 DGBAMN CC(C)CCN(CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 ZINC000027110769 431684281 /nfs/dbraw/zinc/68/42/81/431684281.db2.gz INWNCEJQHJOYMC-UHFFFAOYSA-N 0 1 305.378 3.044 50 5 DGBAMN O=[N+]([O-])c1cccc(OCCN2CCc3sccc3C2)c1 ZINC000046054765 431893105 /nfs/dbraw/zinc/89/31/05/431893105.db2.gz 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ZINC000022078432 400198290 /nfs/dbraw/zinc/19/82/90/400198290.db2.gz XYWWRVKWYFXXJC-MRXNPFEDSA-N 0 1 313.357 3.423 50 5 DGBAMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000008156859 431383219 /nfs/dbraw/zinc/38/32/19/431383219.db2.gz OTHULKHHMZIHSG-UHFFFAOYSA-N 0 1 312.734 3.049 50 5 DGBAMN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc2c[nH]nc21 ZINC000025836393 431665017 /nfs/dbraw/zinc/66/50/17/431665017.db2.gz TVOQCVIDBHAVEI-LLVKDONJSA-N 0 1 324.340 3.304 50 5 DGBAMN O=[N+]([O-])c1ccc(O)c(CSc2nc3ccccc3[nH]2)c1 ZINC000034772748 431818433 /nfs/dbraw/zinc/81/84/33/431818433.db2.gz RUXQHQJWVMOXHR-UHFFFAOYSA-N 0 1 301.327 3.469 50 5 DGBAMN O=[N+]([O-])c1ccc(-c2noc(CN3CCCCCC3)n2)cc1 ZINC000047406555 431909979 /nfs/dbraw/zinc/90/99/79/431909979.db2.gz VLONGMOXNRFUMR-UHFFFAOYSA-N 0 1 302.334 3.021 50 5 DGBAMN CN1CCN(c2ccc(F)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000071924289 290058351 /nfs/dbraw/zinc/05/83/51/290058351.db2.gz ARYRLLYWNRONIX-KRWDZBQOSA-N 0 1 315.348 3.227 50 5 DGBAMN 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