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(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005002802 181188819 /nfs/dbraw/zinc/18/88/19/181188819.db2.gz MKEGDGAMCLXRPW-UHFFFAOYSA-N 0 0 321.676 3.409 40 5 DGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccccc1F ZINC000005104217 181203960 /nfs/dbraw/zinc/20/39/60/181203960.db2.gz PRAWBUKFKANNSS-UHFFFAOYSA-N 0 0 304.277 3.060 40 5 DGBBRN Cc1ccc(OCCNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000008389194 181553379 /nfs/dbraw/zinc/55/33/79/181553379.db2.gz JKICJCHWFXGVKE-UHFFFAOYSA-N 0 0 314.341 3.020 40 5 DGBBRN COC(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1 ZINC000022796341 182334625 /nfs/dbraw/zinc/33/46/25/182334625.db2.gz QZTZKRZPRCWTLI-UHFFFAOYSA-N 0 0 300.314 3.036 40 5 DGBBRN COC(=O)c1cc([N+](=O)[O-])c(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000026508861 284536274 /nfs/dbraw/zinc/53/62/74/284536274.db2.gz WIKAXWHBDSISCQ-UHFFFAOYSA-N 0 0 323.305 3.034 40 5 DGBBRN CC(=O)c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000054389151 183938138 /nfs/dbraw/zinc/93/81/38/183938138.db2.gz PGUVFJVRBXSDQL-UHFFFAOYSA-N 0 0 300.314 3.158 40 5 DGBBRN O=[N+]([O-])c1ccc(OCc2nc(-c3cccc(F)c3)n[nH]2)cc1 ZINC000062719669 184250494 /nfs/dbraw/zinc/25/04/94/184250494.db2.gz ZWKZJWIJYFKBIA-UHFFFAOYSA-N 0 0 314.276 3.098 40 5 DGBBRN COc1cccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)c1 ZINC000071977423 184917193 /nfs/dbraw/zinc/91/71/93/184917193.db2.gz XDCZSJHEFXQBTN-UHFFFAOYSA-N 0 0 322.324 3.310 40 5 DGBBRN COc1cccc(CNC(=S)c2cccc([N+](=O)[O-])c2)c1 ZINC000408575408 533510324 /nfs/dbraw/zinc/51/03/24/533510324.db2.gz USEJTQUNRGHBKT-UHFFFAOYSA-N 0 0 302.355 3.069 40 5 DGBBRN CCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC ZINC000006844659 400094943 /nfs/dbraw/zinc/09/49/43/400094943.db2.gz WXEWUATZVZYSGS-SNAWJCMRSA-N 0 0 302.124 3.104 40 5 DGBBRN CC(=O)Oc1ccc(Br)cc1/C=C(\C)[N+](=O)[O-] ZINC000108947140 400350476 /nfs/dbraw/zinc/35/04/76/400350476.db2.gz KSCYMUZIDHAYKU-FNORWQNLSA-N 0 0 300.108 3.012 40 5 DGBBRN Cc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)cc1 ZINC000160118124 228245476 /nfs/dbraw/zinc/24/54/76/228245476.db2.gz JWSPXCFXLKHLNL-UHFFFAOYSA-N 0 0 303.343 3.029 40 5 DGBBRN O=C1c2ccc(Cl)cc2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000000362421 275031090 /nfs/dbraw/zinc/03/10/90/275031090.db2.gz BZCNYZASWZUDKJ-UHFFFAOYSA-N 0 0 302.673 3.049 40 5 DGBBRN CC(C)CCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O ZINC000004746598 275562407 /nfs/dbraw/zinc/56/24/07/275562407.db2.gz UKDZCAITQBTWJQ-UHFFFAOYSA-N 0 0 312.325 3.390 40 5 DGBBRN CC(C)NC(=O)c1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000408977895 275656369 /nfs/dbraw/zinc/65/63/69/275656369.db2.gz YUIRJXHPYJHJER-UHFFFAOYSA-N 0 0 304.353 3.403 40 5 DGBBRN CCOC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 ZINC000013215709 276300922 /nfs/dbraw/zinc/30/09/22/276300922.db2.gz QLBPHWVCKXQXKX-UHFFFAOYSA-N 0 0 324.361 3.239 40 5 DGBBRN CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccccc2[N+](=O)[O-])C1 ZINC000147188009 277203895 /nfs/dbraw/zinc/20/38/95/277203895.db2.gz NGEVAZIADBQPGZ-LBPRGKRZSA-N 0 0 321.377 3.088 40 5 DGBBRN O=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1 ZINC000001378685 431220291 /nfs/dbraw/zinc/22/02/91/431220291.db2.gz XNXXZAVBPNKFKK-UHFFFAOYSA-N 0 0 314.326 3.332 40 5 DGBBRN CC(=O)Nc1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1 ZINC000001703071 431237330 /nfs/dbraw/zinc/23/73/30/431237330.db2.gz NEZMMMCZSVRWFY-UHFFFAOYSA-N 0 0 316.313 3.011 40 5 DGBBRN COC(=O)Cc1c2ccccc2c2ccccc2c1CC(=O)OC ZINC000001709193 431237414 /nfs/dbraw/zinc/23/74/14/431237414.db2.gz VIXIRBMGWCLIRQ-UHFFFAOYSA-N 0 0 322.360 3.424 40 5 DGBBRN COc1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1OC ZINC000001732591 431238907 /nfs/dbraw/zinc/23/89/07/431238907.db2.gz SMSLSKQZTFKSHM-UHFFFAOYSA-N 0 0 317.301 3.256 40 5 DGBBRN O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1Cl ZINC000001870681 431240795 /nfs/dbraw/zinc/24/07/95/431240795.db2.gz PTFGEKXHGMSYBM-UHFFFAOYSA-N 0 0 316.700 3.044 40 5 DGBBRN O=C(C[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2)c1ccccc1 ZINC000002044565 431245142 /nfs/dbraw/zinc/24/51/42/431245142.db2.gz AXLJDGFVXAWIRM-CQSZACIVSA-N 0 0 313.309 3.049 40 5 DGBBRN O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12 ZINC000003154136 431284777 /nfs/dbraw/zinc/28/47/77/431284777.db2.gz DEYAOOQSKREANY-UHFFFAOYSA-N 0 0 302.673 3.417 40 5 DGBBRN CCCCCC(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1 ZINC000008560854 431402022 /nfs/dbraw/zinc/40/20/22/431402022.db2.gz DOROCMYCPQTZRN-UHFFFAOYSA-N 0 0 311.294 3.030 40 5 DGBBRN O=C(NCCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000010542321 431464912 /nfs/dbraw/zinc/46/49/12/431464912.db2.gz OCGXOJYNGPNZMK-UHFFFAOYSA-N 0 0 302.305 3.097 40 5 DGBBRN C[C@@H]1CN(C(=O)c2cccc3nc4ccccc4nc32)C[C@@H](C)O1 ZINC000076494955 431553821 /nfs/dbraw/zinc/55/38/21/431553821.db2.gz USDMCIKXMRWQOU-CHWSQXEVSA-N 0 0 321.380 3.032 40 5 DGBBRN CCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000014397657 431591222 /nfs/dbraw/zinc/59/12/22/431591222.db2.gz AJICDMPYBXMAQO-UHFFFAOYSA-N 0 0 320.370 3.266 40 5 DGBBRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc12 ZINC000016266490 431611817 /nfs/dbraw/zinc/61/18/17/431611817.db2.gz VGOYUBXAUHANQV-UHFFFAOYSA-N 0 0 305.297 3.185 40 5 DGBBRN O=[N+]([O-])c1c[nH]nc1-c1cc(Br)ccc1Cl ZINC000096527470 431955572 /nfs/dbraw/zinc/95/55/72/431955572.db2.gz CPKACXHFOYNJDE-UHFFFAOYSA-N 0 0 302.515 3.401 40 5 DGBBRN COC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000216887610 432652021 /nfs/dbraw/zinc/65/20/21/432652021.db2.gz SFNJXPCSLLJOSY-IZZDOVSWSA-N 0 0 313.309 3.360 40 5 DGBBRN Cc1c(CO)c2ccccc2n1C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000216960275 432653195 /nfs/dbraw/zinc/65/31/95/432653195.db2.gz ZSOGVEGHMVGKMM-UHFFFAOYSA-N 0 0 324.336 3.347 40 5 DGBBRN Cc1c(C(=O)Nc2ccc([C@H](C)O)cc2)cccc1[N+](=O)[O-] ZINC000226273648 432703658 /nfs/dbraw/zinc/70/36/58/432703658.db2.gz IOKSJMUXWXDQDS-NSHDSACASA-N 0 0 300.314 3.209 40 5 DGBBRN O=[N+]([O-])c1ccccc1CNc1cc(Cl)nc(CC2CC2)n1 ZINC000329051969 434349432 /nfs/dbraw/zinc/34/94/32/434349432.db2.gz VASKNXJQDUMSGS-UHFFFAOYSA-N 0 0 318.764 3.603 40 5 DGBBRN COc1ccc(Nc2cc(Cl)nc(C3CC3)n2)c([N+](=O)[O-])c1 ZINC000329070580 434355011 /nfs/dbraw/zinc/35/50/11/434355011.db2.gz ZHUZRQRKPZMBDM-UHFFFAOYSA-N 0 0 320.736 3.668 40 5 DGBBRN O=C1OC(Cc2ccccc2)=N/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000408849439 434591785 /nfs/dbraw/zinc/59/17/85/434591785.db2.gz YNUPNNHTNGTTEA-XNTDXEJSSA-N 0 0 308.293 3.134 40 5 DGBBRN Cc1cc(C)cc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000055676393 301224471 /nfs/dbraw/zinc/22/44/71/301224471.db2.gz GSCUKWDZGDROJV-UHFFFAOYSA-N 0 0 320.370 3.037 40 5 DGBBRN CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c(Br)c1 ZINC000205899368 563530640 /nfs/dbraw/zinc/53/06/40/563530640.db2.gz PBPYVBDJWDWFRI-UHFFFAOYSA-N 0 0 302.124 3.313 40 5 DGBBRN CCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)OC)o1 ZINC000226257812 201769199 /nfs/dbraw/zinc/76/91/99/201769199.db2.gz HFNGRTFJQKMWJG-RMKNXTFCSA-N 0 0 317.297 3.440 40 5 DGBBRN CCc1cc(C(=O)NC2CCCCC2)c(OC)c([N+](=O)[O-])c1 ZINC000072206613 191077622 /nfs/dbraw/zinc/07/76/22/191077622.db2.gz WHJYMVUWNPPPGI-UHFFFAOYSA-N 0 0 306.362 3.228 40 5 DGBBRN CCCCCC[C@@H](C)N(CCO)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005524123 181253011 /nfs/dbraw/zinc/25/30/11/181253011.db2.gz SHZWZHZUVQTZSF-CQSZACIVSA-N 0 0 322.405 3.388 40 5 DGBBRN CCc1ccc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1 ZINC000005877425 181292401 /nfs/dbraw/zinc/29/24/01/181292401.db2.gz ODSVIFWJZLNERS-UHFFFAOYSA-N 0 0 300.314 3.424 40 5 DGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc2ccccc21 ZINC000006546804 181352821 /nfs/dbraw/zinc/35/28/21/181352821.db2.gz WFLQJPKRTQEUKQ-UHFFFAOYSA-N 0 0 309.325 3.497 40 5 DGBBRN O=C(Cc1ccccc1)Sc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000006694647 181371106 /nfs/dbraw/zinc/37/11/06/181371106.db2.gz QOXOPNNGAFIKNR-UHFFFAOYSA-N 0 0 313.338 3.333 40 5 DGBBRN CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccccc2[N+](=O)[O-])C1 ZINC000091351771 193044873 /nfs/dbraw/zinc/04/48/73/193044873.db2.gz OYKVDHNZFSJFAJ-LLVKDONJSA-N 0 0 307.350 3.016 40 5 DGBBRN COc1ccccc1[C@H](C)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000017970277 182088859 /nfs/dbraw/zinc/08/88/59/182088859.db2.gz YVWYAAMBPUWXQF-LBPRGKRZSA-N 0 0 314.341 3.403 40 5 DGBBRN Cc1ccc(NC(=O)C(=S)Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000020357310 182211059 /nfs/dbraw/zinc/21/10/59/182211059.db2.gz LPGXFPPJZGSOBG-UHFFFAOYSA-N 0 0 315.354 3.281 40 5 DGBBRN CCOc1ccccc1CNC(=O)c1cccc([N+](=O)[O-])c1C ZINC000020489783 182223579 /nfs/dbraw/zinc/22/35/79/182223579.db2.gz QWDNKGSPAJZLBA-UHFFFAOYSA-N 0 0 314.341 3.232 40 5 DGBBRN O=[N+]([O-])c1cc(Br)ccc1NCc1cccnc1 ZINC000021041415 182263236 /nfs/dbraw/zinc/26/32/36/182263236.db2.gz FVIJPIWDNZILFX-UHFFFAOYSA-N 0 0 308.135 3.364 40 5 DGBBRN COC(=O)c1ccc(NCc2cccc(OC)c2)c([N+](=O)[O-])c1 ZINC000022801616 182335763 /nfs/dbraw/zinc/33/57/63/182335763.db2.gz SPNGNMOEQWBFJW-UHFFFAOYSA-N 0 0 316.313 3.002 40 5 DGBBRN CCc1ccc(C(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000009141556 257218087 /nfs/dbraw/zinc/21/80/87/257218087.db2.gz DNHGNUZTAVKFKJ-UHFFFAOYSA-N 0 0 300.314 3.418 40 5 DGBBRN Cc1cc(C(=O)Nc2ccc3oc(=O)ccc3c2)ccc1[N+](=O)[O-] ZINC000009141970 257218202 /nfs/dbraw/zinc/21/82/02/257218202.db2.gz AONHVKYBHCBIMY-UHFFFAOYSA-N 0 0 324.292 3.262 40 5 DGBBRN O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2nccnc2c1 ZINC000006505884 400092550 /nfs/dbraw/zinc/09/25/50/400092550.db2.gz PKYQADGQLRLNPX-UHFFFAOYSA-N 0 0 309.285 3.182 40 5 DGBBRN CNC(=S)Nc1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000103932793 400309992 /nfs/dbraw/zinc/30/99/92/400309992.db2.gz AQXDMBAEPNHLDZ-UHFFFAOYSA-N 0 0 307.382 3.181 40 5 DGBBRN Cc1ccc(C)c(NC(=O)CSc2ccc([N+](=O)[O-])cn2)c1 ZINC000160115329 228245513 /nfs/dbraw/zinc/24/55/13/228245513.db2.gz SBFKXKMFPCOVDZ-UHFFFAOYSA-N 0 0 317.370 3.337 40 5 DGBBRN Cc1cc(C)cc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)c1 ZINC000160344742 228246375 /nfs/dbraw/zinc/24/63/75/228246375.db2.gz AEGJTQZMLLTNKL-UHFFFAOYSA-N 0 0 317.370 3.337 40 5 DGBBRN CCN1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1 ZINC000045885918 276202514 /nfs/dbraw/zinc/20/25/14/276202514.db2.gz HZCXIQQGWFWVNR-UHFFFAOYSA-N 0 0 304.177 3.044 40 5 DGBBRN COc1ccc(/C=C2\c3ccccc3N(C)C2=O)cc1[N+](=O)[O-] ZINC000193398479 277868799 /nfs/dbraw/zinc/86/87/99/277868799.db2.gz FKVNVIBGNUNFBO-UKTHLTGXSA-N 0 0 310.309 3.120 40 5 DGBBRN O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000000315774 431166325 /nfs/dbraw/zinc/16/63/25/431166325.db2.gz BFUCAADLOAXGCB-ZROIWOOFSA-N 0 0 312.256 3.078 40 5 DGBBRN CO[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1 ZINC000000562666 431201899 /nfs/dbraw/zinc/20/18/99/431201899.db2.gz OCDUODRKAIICAA-OAHLLOKOSA-N 0 0 300.314 3.229 40 5 DGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003151936 431283301 /nfs/dbraw/zinc/28/33/01/431283301.db2.gz ADEJUPOWEXTKNW-UHFFFAOYSA-N 0 0 301.258 3.064 40 5 DGBBRN O=C(NCc1ccco1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006882811 431320941 /nfs/dbraw/zinc/32/09/41/431320941.db2.gz JUHQSGDCOLESGO-UHFFFAOYSA-N 0 0 312.281 3.378 40 5 DGBBRN C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cn1)c1ccccc1 ZINC000006958766 431326136 /nfs/dbraw/zinc/32/61/36/431326136.db2.gz PQPZPBIXBABLHN-SNVBAGLBSA-N 0 0 302.359 3.037 40 5 DGBBRN CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008556018 431402248 /nfs/dbraw/zinc/40/22/48/431402248.db2.gz RQEOCWIWZTXSEM-UHFFFAOYSA-N 0 0 315.782 3.107 40 5 DGBBRN O=C(Nc1cccc2c3ccccc3c(=O)[nH]c12)C(F)(F)F ZINC000008627883 280037757 /nfs/dbraw/zinc/03/77/57/280037757.db2.gz GDEWNPIALCTPLY-UHFFFAOYSA-N 0 0 306.243 3.182 40 5 DGBBRN CCCC[C@H](CC)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000013938898 431573892 /nfs/dbraw/zinc/57/38/92/431573892.db2.gz DQWAURUGAFVKTQ-LBPRGKRZSA-N 0 0 314.407 3.090 40 5 DGBBRN O=[N+]([O-])c1ccc(C2N3CCCC[C@@H]3[C@H]3CCCCN23)cc1 ZINC000019328936 431618459 /nfs/dbraw/zinc/61/84/59/431618459.db2.gz LRKQAQJZDSNPOL-HZPDHXFCSA-N 0 0 301.390 3.316 40 5 DGBBRN COc1cc([N+](=O)[O-])cc(Br)c1Br ZINC000036532924 431839287 /nfs/dbraw/zinc/83/92/87/431839287.db2.gz DWYMLLKXKWHAIC-UHFFFAOYSA-N 0 0 310.929 3.128 40 5 DGBBRN CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000054613648 431972461 /nfs/dbraw/zinc/97/24/61/431972461.db2.gz FABZZRRWDWHIBB-UHFFFAOYSA-N 0 0 312.753 3.028 40 5 DGBBRN C[C@@H]1C[C@@H](C)CCN1c1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000059461472 431998660 /nfs/dbraw/zinc/99/86/60/431998660.db2.gz JDGBERZXNHFTLX-WDEREUQCSA-N 0 0 302.330 3.326 40 5 DGBBRN Cc1ccc(C(=O)n2cc(C=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000216959888 432652360 /nfs/dbraw/zinc/65/23/60/432652360.db2.gz ZYDMZYBFYJADNT-UHFFFAOYSA-N 0 0 308.293 3.359 40 5 DGBBRN Cc1c(CO)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000216960934 432653445 /nfs/dbraw/zinc/65/34/45/432653445.db2.gz QBBVGLJWCPSRGW-UHFFFAOYSA-N 0 0 324.336 3.347 40 5 DGBBRN Cc1ccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c(C)c1 ZINC000226862634 432708135 /nfs/dbraw/zinc/70/81/35/432708135.db2.gz JHCDFXHFDJZZNO-UHFFFAOYSA-N 0 0 324.333 3.152 40 5 DGBBRN Cc1c(Nc2cc(Cl)nc(C3CC3)n2)cccc1[N+](=O)[O-] ZINC000329067630 434355739 /nfs/dbraw/zinc/35/57/39/434355739.db2.gz 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ZINC000039956339 183024502 /nfs/dbraw/zinc/02/45/02/183024502.db2.gz WTXVJYOQOIFDFB-UHFFFAOYSA-N 0 0 322.162 3.407 40 5 DGBBRN CCOC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1OC ZINC000057339875 184033952 /nfs/dbraw/zinc/03/39/52/184033952.db2.gz QIYVGKORUKNTAC-UHFFFAOYSA-N 0 0 301.298 3.447 40 5 DGBBRN Cc1cccc(-c2nnc(COc3ccc([N+](=O)[O-])cc3)[nH]2)c1 ZINC000062719634 184250547 /nfs/dbraw/zinc/25/05/47/184250547.db2.gz VPFRDVWPOWWRPQ-UHFFFAOYSA-N 0 0 310.313 3.267 40 5 DGBBRN O=c1[nH]c2c(cc(Br)cc2[N+](=O)[O-])c2ccccc12 ZINC000008649790 285197467 /nfs/dbraw/zinc/19/74/67/285197467.db2.gz SFUMLRQZZCPMSA-UHFFFAOYSA-N 0 0 319.114 3.352 40 5 DGBBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2c2cc(Br)ccc12 ZINC000016951161 285199061 /nfs/dbraw/zinc/19/90/61/285199061.db2.gz VLXPYEAUAFIQGG-UHFFFAOYSA-N 0 0 319.114 3.352 40 5 DGBBRN O=c1[nH]c2ccc(I)cc2c2ccccc12 ZINC000016951704 285199405 /nfs/dbraw/zinc/19/94/05/285199405.db2.gz BIOMWSGGNHSVRP-UHFFFAOYSA-N 0 0 321.117 3.286 40 5 DGBBRN O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2Cl)Nc2ccccc21 ZINC000009595692 256524334 /nfs/dbraw/zinc/52/43/34/256524334.db2.gz CAUDLYYKWLPPQU-ZDUSSCGKSA-N 0 0 303.705 3.102 40 5 DGBBRN CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000328371 431166773 /nfs/dbraw/zinc/16/67/73/431166773.db2.gz YUHMAFHXSRDRMX-UHFFFAOYSA-N 0 0 314.407 3.088 40 5 DGBBRN Nc1nc(-c2cccc(F)c2)cc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000071977559 431322200 /nfs/dbraw/zinc/32/22/00/431322200.db2.gz NTHFNZLHJUQRDJ-UHFFFAOYSA-N 0 0 310.288 3.440 40 5 DGBBRN O=C(COc1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008907698 431418891 /nfs/dbraw/zinc/41/88/91/431418891.db2.gz PHUVJEXPDUPNTK-UHFFFAOYSA-N 0 0 324.695 3.405 40 5 DGBBRN COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000007982743 431373555 /nfs/dbraw/zinc/37/35/55/431373555.db2.gz LRZVCRDYZRFQSI-UHFFFAOYSA-N 0 0 303.274 3.124 40 5 DGBBRN CC(C)Oc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000010542718 431464016 /nfs/dbraw/zinc/46/40/16/431464016.db2.gz VKHGBMIEDGOXEG-UHFFFAOYSA-N 0 0 314.341 3.312 40 5 DGBBRN Cc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000013675854 431564985 /nfs/dbraw/zinc/56/49/85/431564985.db2.gz WKLHWDFUKZEHNG-UHFFFAOYSA-N 0 0 304.733 3.487 40 5 DGBBRN Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1[N+](=O)[O-] ZINC000014798661 431595870 /nfs/dbraw/zinc/59/58/70/431595870.db2.gz KLMVCAVZFLMULP-UHFFFAOYSA-N 0 0 322.324 3.341 40 5 DGBBRN Cc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C(F)(F)F)n1 ZINC000078406575 431667712 /nfs/dbraw/zinc/66/77/12/431667712.db2.gz SXGRBQFCTVRJIA-UHFFFAOYSA-N 0 0 304.253 3.191 40 5 DGBBRN COc1ccc(OC)c(-c2nc3ccc([N+](=O)[O-])cc3o2)c1 ZINC000216868225 432652339 /nfs/dbraw/zinc/65/23/39/432652339.db2.gz JFDLHOSYYPCAKR-UHFFFAOYSA-N 0 0 300.270 3.420 40 5 DGBBRN COc1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C ZINC000223501286 432676328 /nfs/dbraw/zinc/67/63/28/432676328.db2.gz YNECHZPDCXZJKX-UHFFFAOYSA-N 0 0 314.341 3.401 40 5 DGBBRN O=C(CSCc1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000340186320 433971324 /nfs/dbraw/zinc/97/13/24/433971324.db2.gz IHXBFFFELTUFPF-UHFFFAOYSA-N 0 0 302.355 3.467 40 5 DGBBRN Cc1ccc(F)c(NC(=O)CSc2ccc([N+](=O)[O-])cn2)c1 ZINC000409183911 434598451 /nfs/dbraw/zinc/59/84/51/434598451.db2.gz WGFNHWPTSYTFRM-UHFFFAOYSA-N 0 0 321.333 3.168 40 5 DGBBRN C[C@H]1CCN(c2c3ccccc3oc(=O)c2[N+](=O)[O-])[C@@H](C)C1 ZINC000253566602 341458091 /nfs/dbraw/zinc/45/80/91/341458091.db2.gz JDGBERZXNHFTLX-QWRGUYRKSA-N 0 0 302.330 3.326 40 5 DGBBRN CC[C@H](C)Nc1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000228927333 563795880 /nfs/dbraw/zinc/79/58/80/563795880.db2.gz XSKHUCNIKSTGQR-QMMMGPOBSA-N 0 0 322.756 3.387 40 5 DGBBRN O=[N+]([O-])c1cc(F)c(Br)cc1OCC(F)(F)F ZINC000169800496 563899070 /nfs/dbraw/zinc/89/90/70/563899070.db2.gz NMFYOYCHUIFMEB-UHFFFAOYSA-N 0 0 318.020 3.438 40 5 DGBBRN CC(C)(Cc1ccccc1)NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000096761850 185386701 /nfs/dbraw/zinc/38/67/01/185386701.db2.gz RSJFIPHBTWYOSJ-UHFFFAOYSA-N 0 0 312.369 3.275 40 5 DGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(C)c(C)c1 ZINC000010702789 190633857 /nfs/dbraw/zinc/63/38/57/190633857.db2.gz LITPOYHOYOAPRK-UHFFFAOYSA-N 0 0 314.341 3.401 40 5 DGBBRN COc1cccc(OC)c1C(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000000559997 180821691 /nfs/dbraw/zinc/82/16/91/180821691.db2.gz SBBYNNBGCYPSFV-UHFFFAOYSA-N 0 0 320.276 3.003 40 5 DGBBRN O=[N+]([O-])c1cccc(CSc2nnc(-c3ccccn3)o2)c1 ZINC000001378669 180857174 /nfs/dbraw/zinc/85/71/74/180857174.db2.gz KXPLBKNBBAAAEY-UHFFFAOYSA-N 0 0 314.326 3.332 40 5 DGBBRN Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000003554459 181034119 /nfs/dbraw/zinc/03/41/19/181034119.db2.gz VHGDINAOJAJTQC-UHFFFAOYSA-N 0 0 304.733 3.487 40 5 DGBBRN CC(C)(c1ccc([N+](=O)[O-])cc1)c1ccc(N)c([N+](=O)[O-])c1 ZINC000004822800 181157210 /nfs/dbraw/zinc/15/72/10/181157210.db2.gz MOJNRGZLASFEBF-UHFFFAOYSA-N 0 0 301.302 3.411 40 5 DGBBRN O=[N+]([O-])c1ccc(NCn2nnc3ccccc32)c(Cl)c1 ZINC000005669847 181269718 /nfs/dbraw/zinc/26/97/18/181269718.db2.gz PCSLGBUKVSFHJC-UHFFFAOYSA-N 0 0 303.709 3.063 40 5 DGBBRN COc1cccc(OC)c1C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000005921591 181296787 /nfs/dbraw/zinc/29/67/87/181296787.db2.gz KCEQOTKHHYASHO-UHFFFAOYSA-N 0 0 316.313 3.173 40 5 DGBBRN O=C(Nc1ccc2[nH]c(=O)c3ccccc3c2c1)C(F)(F)F ZINC000017429299 284317591 /nfs/dbraw/zinc/31/75/91/284317591.db2.gz DYEYYWVXFPGWIT-UHFFFAOYSA-N 0 0 306.243 3.182 40 5 DGBBRN COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C ZINC000014292028 181947963 /nfs/dbraw/zinc/94/79/63/181947963.db2.gz UAXCMLIHFKJQPQ-UHFFFAOYSA-N 0 0 300.314 3.473 40 5 DGBBRN O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CCCCCC1 ZINC000016401850 182043651 /nfs/dbraw/zinc/04/36/51/182043651.db2.gz CNHVVXFUCCBLBA-UHFFFAOYSA-N 0 0 308.403 3.231 40 5 DGBBRN COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000017970274 182088837 /nfs/dbraw/zinc/08/88/37/182088837.db2.gz YVWYAAMBPUWXQF-GFCCVEGCSA-N 0 0 314.341 3.403 40 5 DGBBRN COc1ccc(CCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000019164780 182106864 /nfs/dbraw/zinc/10/68/64/182106864.db2.gz IMVKXXIKBKQSGY-UHFFFAOYSA-N 0 0 314.341 3.483 40 5 DGBBRN COc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000022516009 182324518 /nfs/dbraw/zinc/32/45/18/182324518.db2.gz HPBNXVOVSQEOSV-GFCCVEGCSA-N 0 0 314.341 3.403 40 5 DGBBRN CCc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1 ZINC000022530212 182325401 /nfs/dbraw/zinc/32/54/01/182325401.db2.gz IHMCPUYCSYMQRD-UHFFFAOYSA-N 0 0 318.280 3.445 40 5 DGBBRN CC(C)(C(=O)Nc1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000027643532 182484599 /nfs/dbraw/zinc/48/45/99/182484599.db2.gz LQPPNKFXVFXBOW-UHFFFAOYSA-N 0 0 300.314 3.217 40 5 DGBBRN O=[N+]([O-])c1ccc(-c2n[nH]c(COc3ccc(F)cc3)n2)cc1 ZINC000040169543 183043773 /nfs/dbraw/zinc/04/37/73/183043773.db2.gz KQHJIKPIVYVJPR-UHFFFAOYSA-N 0 0 314.276 3.098 40 5 DGBBRN O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001679837 285137285 /nfs/dbraw/zinc/13/72/85/285137285.db2.gz GPDGTKIBAZPSFN-UHFFFAOYSA-N 0 0 313.718 3.016 40 5 DGBBRN Cc1ccc(NCCc2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000062719219 257129205 /nfs/dbraw/zinc/12/92/05/257129205.db2.gz KUISQFOOEKJQON-UHFFFAOYSA-N 0 0 323.356 3.343 40 5 DGBBRN CC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000009141915 257218005 /nfs/dbraw/zinc/21/80/05/257218005.db2.gz KXDNKMFYASQKLA-UHFFFAOYSA-N 0 0 317.301 3.035 40 5 DGBBRN Nc1nc(-c2ccc(F)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000071977409 184917000 /nfs/dbraw/zinc/91/70/00/184917000.db2.gz ZECVJQUXEWKPRC-UHFFFAOYSA-N 0 0 310.288 3.440 40 5 DGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CNc1ccc(F)cc1 ZINC000015288811 400163370 /nfs/dbraw/zinc/16/33/70/400163370.db2.gz JDOUVULRLANIAI-UHFFFAOYSA-N 0 0 303.293 3.093 40 5 DGBBRN Cc1cccc(C)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001800557 431239326 /nfs/dbraw/zinc/23/93/26/431239326.db2.gz NHFMIQYPAYWLBY-UHFFFAOYSA-N 0 0 316.269 3.339 40 5 DGBBRN CC(=O)Nc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1 ZINC000001749066 431239891 /nfs/dbraw/zinc/23/98/91/431239891.db2.gz VTGQUZDUSOAZSN-UHFFFAOYSA-N 0 0 316.313 3.011 40 5 DGBBRN CCOC(=O)c1cc(Cl)c(N(CC)CC)c([N+](=O)[O-])c1 ZINC000070462218 431252895 /nfs/dbraw/zinc/25/28/95/431252895.db2.gz YZFCOLPWJRQXOQ-UHFFFAOYSA-N 0 0 300.742 3.271 40 5 DGBBRN Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2F)n1 ZINC000071977411 431323585 /nfs/dbraw/zinc/32/35/85/431323585.db2.gz DYLQTNJLBUPEFM-UHFFFAOYSA-N 0 0 310.288 3.440 40 5 DGBBRN CCOc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OC ZINC000010039310 431453327 /nfs/dbraw/zinc/45/33/27/431453327.db2.gz ANUTYHOGWAFBJH-UHFFFAOYSA-N 0 0 316.313 3.254 40 5 DGBBRN Cc1c(NC(=O)c2noc3c2C[C@H](C)CC3)cccc1[N+](=O)[O-] ZINC000020295805 280250048 /nfs/dbraw/zinc/25/00/48/280250048.db2.gz UOFAHKMNKXCKOF-SECBINFHSA-N 0 0 315.329 3.268 40 5 DGBBRN COC(=O)c1ccc(CSc2ccc([N+](=O)[O-])cn2)cc1 ZINC000192567089 432389583 /nfs/dbraw/zinc/38/95/83/432389583.db2.gz QYGVTMNIWHXQIV-UHFFFAOYSA-N 0 0 304.327 3.069 40 5 DGBBRN Cc1ccc(-c2nnc3nc4c(nn32)c2ccccc2n4C)cc1 ZINC000261366051 432428647 /nfs/dbraw/zinc/42/86/47/432428647.db2.gz XCURNKKASSZWIK-UHFFFAOYSA-N 0 0 314.352 3.140 40 5 DGBBRN O=[N+]([O-])c1cccc(Cl)c1Sc1n[nH]c(C(F)F)n1 ZINC000216905075 432652054 /nfs/dbraw/zinc/65/20/54/432652054.db2.gz DGMKKNZYSBQNQS-UHFFFAOYSA-N 0 0 306.681 3.455 40 5 DGBBRN COC(=O)c1cn(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000216959698 432653461 /nfs/dbraw/zinc/65/34/61/432653461.db2.gz VBHPBPPYBAWJGO-UHFFFAOYSA-N 0 0 324.292 3.025 40 5 DGBBRN Cc1ccc(C)c(OCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000223975964 432680412 /nfs/dbraw/zinc/68/04/12/432680412.db2.gz SSQBOTLQQXWTBO-UHFFFAOYSA-N 0 0 314.341 3.020 40 5 DGBBRN O=[N+]([O-])c1cc(F)ccc1Nc1cc(Cl)nc(C2CC2)n1 ZINC000329070591 434352630 /nfs/dbraw/zinc/35/26/30/434352630.db2.gz ZIFRZFUHRNAIKJ-UHFFFAOYSA-N 0 0 308.700 3.798 40 5 DGBBRN O=C1OC(Cc2ccccc2)=N/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408838387 434591488 /nfs/dbraw/zinc/59/14/88/434591488.db2.gz FACGLYJSQPOOEF-XNTDXEJSSA-N 0 0 308.293 3.134 40 5 DGBBRN C[N+](C)(C)c1cc(Br)c([O-])c(Br)c1 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COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)cc1 ZINC000071977405 431323775 /nfs/dbraw/zinc/32/37/75/431323775.db2.gz ADNONOXVWZEXNR-UHFFFAOYSA-N 0 0 322.324 3.310 40 5 DGBBRN Cc1c(NC(=O)COc2ccccc2F)cccc1[N+](=O)[O-] ZINC000008266204 431389514 /nfs/dbraw/zinc/38/95/14/431389514.db2.gz WLKUCMVWPQPBCQ-UHFFFAOYSA-N 0 0 304.277 3.060 40 5 DGBBRN O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000004746514 280362637 /nfs/dbraw/zinc/36/26/37/280362637.db2.gz UDOJNUPCQPHHQI-UHFFFAOYSA-N 0 0 312.241 3.220 40 5 DGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(F)cc1 ZINC000014398422 431591346 /nfs/dbraw/zinc/59/13/46/431591346.db2.gz NZAAAJUFKVLSNT-NSHDSACASA-N 0 0 318.304 3.448 40 5 DGBBRN Cc1cc([N+](=O)[O-])ccc1Nc1nccc(-c2cccnc2)n1 ZINC000031777107 431765332 /nfs/dbraw/zinc/76/53/32/431765332.db2.gz BOYUMEWFHBQARY-UHFFFAOYSA-N 0 0 307.313 3.499 40 5 in-vitro DGBBRN O=[N+]([O-])c1cncc(Br)c1NCc1ccccc1 ZINC000096311315 431944638 /nfs/dbraw/zinc/94/46/38/431944638.db2.gz 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432683547 /nfs/dbraw/zinc/68/35/47/432683547.db2.gz GOSBGKRHFODIOZ-UHFFFAOYSA-N 0 0 320.370 3.037 40 5 DGBBRN COC(=O)c1ccccc1Nc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000225208801 432688281 /nfs/dbraw/zinc/68/82/81/432688281.db2.gz QFFZNOCNBVTRPA-UHFFFAOYSA-N 0 0 314.297 3.328 40 5 DGBBRN CN(C)c1ccc2cc3ccc(N(C)C)c(C=O)c3nc2c1C=O ZINC000003880975 289412514 /nfs/dbraw/zinc/41/25/14/289412514.db2.gz VXMXLZHNUAJQSM-UHFFFAOYSA-N 0 0 321.380 3.145 40 5 DGBBRN CC(C)OC(=O)N1CCC(C)(Nc2ccccc2[N+](=O)[O-])CC1 ZINC000390822683 434371096 /nfs/dbraw/zinc/37/10/96/434371096.db2.gz GUSSMJSCKNIOGD-UHFFFAOYSA-N 0 0 321.377 3.406 40 5 DGBBRN CC(C)(C)c1nc(Cl)cc(NCc2cccc([N+](=O)[O-])c2)n1 ZINC000329070016 434353607 /nfs/dbraw/zinc/35/36/07/434353607.db2.gz ZCUSMSCRISGRCK-UHFFFAOYSA-N 0 0 320.780 3.948 40 5 DGBBRN CC[C@H](C)N1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O ZINC000409012735 434595112 /nfs/dbraw/zinc/59/51/12/434595112.db2.gz RRDXZZNASHKDDB-KWINOFQJSA-N 0 0 306.343 3.430 40 5 DGBBRN O=C1Nc2ccccc2S/C1=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000409096033 434598176 /nfs/dbraw/zinc/59/81/76/434598176.db2.gz JIKSWMAEFZTQOI-ZSOIEALJSA-N 0 0 314.322 3.386 40 5 DGBBRN O=[N+]([O-])c1ccc(-n2ncc3c2nc(Cl)nc3Cl)cc1 ZINC000228945742 546270966 /nfs/dbraw/zinc/27/09/66/546270966.db2.gz YBFRRHVALHECKH-UHFFFAOYSA-N 0 0 310.100 3.031 40 5 DGBBRN O=[N+]([O-])c1cc(Br)cc(OCC(F)(F)F)c1 ZINC000169800488 563899066 /nfs/dbraw/zinc/89/90/66/563899066.db2.gz MTNGQCNCWQGCMG-UHFFFAOYSA-N 0 0 300.030 3.298 40 5 DGBBRN COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 ZINC000067910904 685057707 /nfs/dbraw/zinc/05/77/07/685057707.db2.gz DKGUEFRDUTUORF-UHFFFAOYSA-N 0 0 300.310 3.280 40 5 biogenic,in-vitro DGBBRN CCCCN1C(=O)C(C)=C(C)[C@@H]1Nc1ccccc1[N+](=O)[O-] ZINC000199404022 1201700176 /nfs/dbraw/zinc/70/01/76/1201700176.db2.gz MILWGYGYHQCNOE-OAHLLOKOSA-N 0 0 303.362 3.312 40 5 DGBBRN COc1cccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000225991167 201764188 /nfs/dbraw/zinc/76/41/88/201764188.db2.gz 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Cc1c(C(=O)OCc2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-] ZINC000003444470 181020740 /nfs/dbraw/zinc/02/07/40/181020740.db2.gz JOTFWLHFBLPWEW-UHFFFAOYSA-N 0 0 316.269 3.168 40 5 DGBBRN CCCc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000003900600 181054978 /nfs/dbraw/zinc/05/49/78/181054978.db2.gz HXMODSHFJMPJIQ-UHFFFAOYSA-N 0 0 307.335 3.043 40 5 DGBBRN O=C(Nc1c(Cl)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000005002698 181188857 /nfs/dbraw/zinc/18/88/57/181188857.db2.gz DTNABIRJVUADBV-UHFFFAOYSA-N 0 0 321.676 3.409 40 5 DGBBRN O=[N+]([O-])c1ccc(SNc2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000005125050 181206217 /nfs/dbraw/zinc/20/62/17/181206217.db2.gz JOESZCVFIBSVJR-UHFFFAOYSA-N 0 0 307.287 3.328 40 5 DGBBRN Nc1c2ccc([N+](=O)[O-])cc2oc1C(=O)c1ccc(F)cc1 ZINC000016159220 182035621 /nfs/dbraw/zinc/03/56/21/182035621.db2.gz HHCJRBNMQMQWBL-UHFFFAOYSA-N 0 0 300.245 3.293 40 5 DGBBRN CCOc1ccccc1CNC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000020461673 182220970 /nfs/dbraw/zinc/22/09/70/182220970.db2.gz 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ZINC000010152046 431456390 /nfs/dbraw/zinc/45/63/90/431456390.db2.gz KDMPQQRVYYMZHW-UHFFFAOYSA-N 0 0 321.130 3.171 40 5 DGBBRN Cc1c(NC(=O)c2noc3c2CCCC3)cccc1[N+](=O)[O-] ZINC000020295811 280249956 /nfs/dbraw/zinc/24/99/56/280249956.db2.gz MVSTZEWVQWRHSU-UHFFFAOYSA-N 0 0 301.302 3.022 40 5 DGBBRN CC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000014219566 431585995 /nfs/dbraw/zinc/58/59/95/431585995.db2.gz AJEORDWAIBRWGI-CYBMUJFWSA-N 0 0 320.370 3.024 40 5 DGBBRN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc2c(s1)CCCC2 ZINC000031303479 431756267 /nfs/dbraw/zinc/75/62/67/431756267.db2.gz DEBFAZMDKXRKQE-UHFFFAOYSA-N 0 0 317.370 3.111 40 5 DGBBRN Cc1cc(Nc2nc(-c3ccccc3[N+](=O)[O-])cs2)n[nH]1 ZINC000255188893 432408938 /nfs/dbraw/zinc/40/89/38/432408938.db2.gz MJAZSZLJIPFLGY-UHFFFAOYSA-N 0 0 301.331 3.493 40 5 DGBBRN COC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000226256978 432704160 /nfs/dbraw/zinc/70/41/60/432704160.db2.gz NUTUFGONIKEWTR-VMPITWQZSA-N 0 0 303.270 3.050 40 5 DGBBRN 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PDJWXRJSZWYHJD-UHFFFAOYSA-N 0 0 304.277 3.303 40 5 DGBBRN Cc1ccc(C)c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000044900382 183452349 /nfs/dbraw/zinc/45/23/49/183452349.db2.gz YBAWKTFPWCLXBD-UHFFFAOYSA-N 0 0 320.370 3.154 40 5 DGBBRN COc1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c1OC ZINC000057387794 184036947 /nfs/dbraw/zinc/03/69/47/184036947.db2.gz FAYBOMOULZFWSI-UHFFFAOYSA-N 0 0 316.313 3.173 40 5 DGBBRN CC(=O)c1cc(C)ccc1Oc1ccc([N+](=O)[O-])c2nonc21 ZINC000066089224 184388406 /nfs/dbraw/zinc/38/84/06/184388406.db2.gz ZVJXKUDJDLQOSL-UHFFFAOYSA-N 0 0 313.269 3.434 40 5 DGBBRN Cc1c(C(=O)OCC(=O)c2cccs2)cccc1[N+](=O)[O-] ZINC000003226537 400082648 /nfs/dbraw/zinc/08/26/48/400082648.db2.gz QJEYEBMJKWWGFF-UHFFFAOYSA-N 0 0 305.311 3.004 40 5 DGBBRN Cc1c(F)cccc1NC(=O)CSc1ccc([N+](=O)[O-])cn1 ZINC000409183125 229636139 /nfs/dbraw/zinc/63/61/39/229636139.db2.gz QDYJGRGYLWXWGW-UHFFFAOYSA-N 0 0 321.333 3.168 40 5 DGBBRN CN(C)c1c(Br)cc([N+](=O)[O-])cc1Br ZINC000196205998 276798045 /nfs/dbraw/zinc/79/80/45/276798045.db2.gz FALPCTLIMJBORS-UHFFFAOYSA-N 0 0 323.972 3.186 40 5 DGBBRN COC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(F)c3)oc21 ZINC000073641869 277424814 /nfs/dbraw/zinc/42/48/14/277424814.db2.gz KOXGOTXSGHPJOJ-UHFFFAOYSA-N 0 0 316.244 3.329 40 5 DGBBRN Cc1cc(C)cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000000516372 431195821 /nfs/dbraw/zinc/19/58/21/431195821.db2.gz ODEJXNBHQAMTJW-UHFFFAOYSA-N 0 0 300.314 3.229 40 5 DGBBRN O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000000262361 431157462 /nfs/dbraw/zinc/15/74/62/431157462.db2.gz YEPWBSMHUNEEFV-UHFFFAOYSA-N 0 0 315.329 3.430 40 5 DGBBRN Cc1ccc(C2=N/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)cc1 ZINC000005002639 431304289 /nfs/dbraw/zinc/30/42/89/431304289.db2.gz SGBHUAGDQFUFGA-UVTDQMKNSA-N 0 0 308.293 3.248 40 5 DGBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1F ZINC000007269579 431338039 /nfs/dbraw/zinc/33/80/39/431338039.db2.gz QBYGNRAMYMZLRT-UHFFFAOYSA-N 0 0 304.277 3.303 40 5 DGBBRN CCCSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000007321751 431341351 /nfs/dbraw/zinc/34/13/51/431341351.db2.gz HOGHBDRRJFCHBJ-UHFFFAOYSA-N 0 0 324.387 3.201 40 5 DGBBRN CCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OCC ZINC000009296412 431428680 /nfs/dbraw/zinc/42/86/80/431428680.db2.gz MCMRJTZCTWRUFV-AATRIKPKSA-N 0 0 316.151 3.494 40 5 DGBBRN C[C@H]1CN(C(=O)c2cccc3nc4ccccc4nc32)C[C@H](C)O1 ZINC000076494949 431552443 /nfs/dbraw/zinc/55/24/43/431552443.db2.gz USDMCIKXMRWQOU-STQMWFEESA-N 0 0 321.380 3.032 40 5 DGBBRN Cc1c(NC(=O)c2noc3c2CCCCC3)cccc1[N+](=O)[O-] ZINC000020295814 280250028 /nfs/dbraw/zinc/25/00/28/280250028.db2.gz XFQDKNUYNWRGRB-UHFFFAOYSA-N 0 0 315.329 3.412 40 5 DGBBRN O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)o2)nc1 ZINC000025166801 431647234 /nfs/dbraw/zinc/64/72/34/431647234.db2.gz AAZZFTRCSCYYJG-UHFFFAOYSA-N 0 0 300.299 3.191 40 5 DGBBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSC1CCCC1 ZINC000046450339 431897314 /nfs/dbraw/zinc/89/73/14/431897314.db2.gz XCVNMHPANLYIIT-CMDGGOBGSA-N 0 0 320.414 3.400 40 5 DGBBRN Cc1ccccc1OC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000055694366 431985300 /nfs/dbraw/zinc/98/53/00/431985300.db2.gz PPETZAUVMSZYNY-ZDUSSCGKSA-N 0 0 314.341 3.101 40 5 DGBBRN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cc(C)n1 ZINC000060645099 432000752 /nfs/dbraw/zinc/00/07/52/432000752.db2.gz JEUDERKBKRAHLS-UHFFFAOYSA-N 0 0 303.343 3.355 40 5 DGBBRN Cc1ccc(C(=O)n2cc(CO)c3ccccc32)cc1[N+](=O)[O-] ZINC000216960299 432652411 /nfs/dbraw/zinc/65/24/11/432652411.db2.gz KHHSPCPCSGTTDS-UHFFFAOYSA-N 0 0 310.309 3.039 40 5 DGBBRN Cc1nc(C(C)C)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000225791089 432698231 /nfs/dbraw/zinc/69/82/31/432698231.db2.gz KPTYNAFTVCNYSS-UHFFFAOYSA-N 0 0 300.318 3.069 40 5 DGBBRN Cc1ccc2oc(=O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1 ZINC000226037046 432702682 /nfs/dbraw/zinc/70/26/82/432702682.db2.gz NJBIQPMXMWXGAJ-UHFFFAOYSA-N 0 0 324.292 3.262 40 5 DGBBRN Cc1c(C(=O)Nc2cccc([C@@H](C)O)c2)cccc1[N+](=O)[O-] ZINC000226274716 432703134 /nfs/dbraw/zinc/70/31/34/432703134.db2.gz CEMXQFHFNLOFPC-LLVKDONJSA-N 0 0 300.314 3.209 40 5 DGBBRN O=Cc1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000408605239 434590705 /nfs/dbraw/zinc/59/07/05/434590705.db2.gz LDLCQWIDIIZKJQ-UHFFFAOYSA-N 0 0 308.293 3.245 40 5 DGBBRN O=[N+]([O-])c1ccc(Oc2ccc(CO)cc2Cl)c([N+](=O)[O-])c1 ZINC000409110091 434598465 /nfs/dbraw/zinc/59/84/65/434598465.db2.gz RCFNOTFXMIZVNP-UHFFFAOYSA-N 0 0 324.676 3.441 40 5 DGBBRN O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c2nonc21 ZINC000408603171 534882763 /nfs/dbraw/zinc/88/27/63/534882763.db2.gz DTNFDURXJDWVTN-UHFFFAOYSA-N 0 0 314.282 3.423 40 5 DGBBRN CCOC(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](C)C[C@H](C)C1 ZINC000216768120 546262582 /nfs/dbraw/zinc/26/25/82/546262582.db2.gz XMPLATVGWSJABF-RYUDHWBXSA-N 0 0 306.362 3.254 40 5 DGBBRN