smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2cc3c(ccn(-c4cc[nH]n4)c3=O)nc2ccn1CCN1CCOCC1 ZINC000040399059 205063550 /nfs/dbraw/zinc/06/35/50/205063550.db2.gz KRJKPQNIMUBMEZ-UHFFFAOYSA-N 0 0 392.419 0.756 40 5 GCBBRN COCCn1ccc2nc3ccn(-c4nc(COC)n[nH]4)c(=O)c3cc2c1=O ZINC000040398982 205064111 /nfs/dbraw/zinc/06/41/11/205064111.db2.gz SZEAMPXFDBVSSE-UHFFFAOYSA-N 0 0 382.380 0.612 40 5 GCBBRN NS(=O)(=O)c1ccc(CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000038718195 1200232434 /nfs/dbraw/zinc/23/24/34/1200232434.db2.gz LEFQKLHPVFQYQZ-UHFFFAOYSA-N 0 0 378.366 0.497 40 5 GCBBRN O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(O)=C1NC(=S)NC1=O ZINC000102969231 530365611 /nfs/dbraw/zinc/36/56/11/530365611.db2.gz PUUCYBHJCJWIQX-SSDOTTSWSA-N 0 0 376.272 0.494 40 5 GCBBRN NS(=O)(=O)c1ccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)cc1 ZINC000008440695 206224929 /nfs/dbraw/zinc/22/49/29/206224929.db2.gz FRNBQUPMCWFZNU-UHFFFAOYSA-N 0 0 390.175 0.980 40 5 GCBBRN Cn1nnc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 ZINC000057316623 534335756 /nfs/dbraw/zinc/33/57/56/534335756.db2.gz SSXUWKZMMIIXJW-UHFFFAOYSA-N 0 0 376.402 0.845 40 5 GCBBRN Cc1ccc(NC(=O)[C@H]2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1[N+](=O)[O-] ZINC000017079898 570926958 /nfs/dbraw/zinc/92/69/58/570926958.db2.gz LNTIAKKVMXWBGM-LLVKDONJSA-N 0 0 391.409 0.853 40 5 GCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCOCC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000010339398 1199440938 /nfs/dbraw/zinc/44/09/38/1199440938.db2.gz XKVLEJVDDXQQJK-UONOGXRCSA-N 0 0 376.369 0.633 40 5 GCBBRN COC[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000408616018 231080789 /nfs/dbraw/zinc/08/07/89/231080789.db2.gz FAXADVKYFFIBPO-JTQLQIEISA-N 0 0 375.403 0.521 40 5 GCBBRN C[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000071979973 211067674 /nfs/dbraw/zinc/06/76/74/211067674.db2.gz JCCQIQDZWLWYAN-CYBMUJFWSA-N 0 0 394.340 0.851 40 5 GCBBRN CC(C)COC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408998163 528075750 /nfs/dbraw/zinc/07/57/50/528075750.db2.gz AKPBRYFMVJOAMT-ZDUSSCGKSA-N 0 0 395.368 0.947 40 5 GCBBRN COC[C@@H](O)CN1CCN(c2c([N+](=O)[O-])cc(C(=O)OC)cc2[N+](=O)[O-])CC1 ZINC000016194342 570319159 /nfs/dbraw/zinc/31/91/59/570319159.db2.gz RZIHNRZICHVBKB-LBPRGKRZSA-N 0 0 398.372 0.419 40 5 GCBBRN CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)N21 ZINC000017077160 570926130 /nfs/dbraw/zinc/92/61/30/570926130.db2.gz OQVUAHVJTYPURS-SNVBAGLBSA-N 0 0 377.382 0.545 40 5 GCBBRN O=[N+]([O-])c1ccc(CN([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575423187 530688286 /nfs/dbraw/zinc/68/82/86/530688286.db2.gz YZCICKQOCMLEOE-GJZGRUSLSA-N 0 0 388.467 0.771 40 5 GCBBRN Cn1nc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2c1ncnc2N ZINC000004235807 204033511 /nfs/dbraw/zinc/03/35/11/204033511.db2.gz RQQDRIOYQPSSOR-UHFFFAOYSA-N 0 0 386.328 0.734 40 5 GCBBRN Cn1nnc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000057316571 570361629 /nfs/dbraw/zinc/36/16/29/570361629.db2.gz ZDWZDGRSNJBNEZ-UHFFFAOYSA-N 0 0 392.401 0.082 40 5 GCBBRN COCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCO)c1=N ZINC000100894357 570567404 /nfs/dbraw/zinc/56/74/04/570567404.db2.gz MEXDKTXYALXJAQ-UHFFFAOYSA-N 0 0 385.424 0.196 40 5 GCBBRN Cc1ccc2nc3nc(NCCCN4CCOCC4)c(C(N)=O)cc3c(=O)n2c1 ZINC000020059552 570940363 /nfs/dbraw/zinc/94/03/63/570940363.db2.gz BLKNUYKJPWEGAW-UHFFFAOYSA-N 0 0 396.451 0.784 40 5 GCBBRN Cn1c2nc(Cl)c(CC(=O)c3cccc([N+](=O)[O-])c3)n2c(=O)n(C)c1=O ZINC000028527019 1199930908 /nfs/dbraw/zinc/93/09/08/1199930908.db2.gz STKKJZQANLGKDT-UHFFFAOYSA-N 0 0 377.744 0.719 40 5 GCBBRN CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013541811 204494503 /nfs/dbraw/zinc/49/45/03/204494503.db2.gz UTKPSBYTTSNKKN-DCAQKATOSA-N 0 0 393.400 0.067 40 5 GCBBRN O=C([O-])[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH2+]CCOCCO ZINC000039880753 205044201 /nfs/dbraw/zinc/04/42/01/205044201.db2.gz QWGXIHGVQUXIDJ-GFCCVEGCSA-N 0 0 375.765 0.629 40 5 GCBBRN CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccccc3[N+](=O)[O-])N21 ZINC000014607374 221313541 /nfs/dbraw/zinc/31/35/41/221313541.db2.gz WIYZNXFYGJEGPF-SNVBAGLBSA-N 0 0 377.382 0.545 40 5 GCBBRN CC(C)COC(=O)N[C@H](CC(N)=O)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408998152 528074957 /nfs/dbraw/zinc/07/49/57/528074957.db2.gz AKPBRYFMVJOAMT-CYBMUJFWSA-N 0 0 395.368 0.947 40 5 GCBBRN COc1ccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005675909 570451061 /nfs/dbraw/zinc/45/10/61/570451061.db2.gz WBSOTTDFWAPIIR-HOTGVXAUSA-N 0 0 382.394 0.976 40 5 GCBBRN CC1(C)C(=O)NC(=S)N2C(=O)C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)N21 ZINC000017077161 570926154 /nfs/dbraw/zinc/92/61/54/570926154.db2.gz OQVUAHVJTYPURS-JTQLQIEISA-N 0 0 377.382 0.545 40 5 GCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCOCC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000010339395 1199440961 /nfs/dbraw/zinc/44/09/61/1199440961.db2.gz XKVLEJVDDXQQJK-KGLIPLIRSA-N 0 0 376.369 0.633 40 5 GCBBRN CC(=O)N[C@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000217371327 1205697854 /nfs/dbraw/zinc/69/78/54/1205697854.db2.gz OOFFXOCMFXFNIN-BQJWPVKWSA-N 0 0 396.396 0.853 40 5 GCBBRN O=C1c2cccc([N+](=O)[O-])c2OCC1(CN1CCOCC1)CN1CCOCC1 ZINC000035185321 204984305 /nfs/dbraw/zinc/98/43/05/204984305.db2.gz KHOSELLHFRYHSA-UHFFFAOYSA-N 0 0 391.424 0.821 40 5 GCBBRN CC(=O)N[C@H]1[C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1OCc1ccc([N+](=O)[O-])cc1 ZINC000004026756 211527689 /nfs/dbraw/zinc/52/76/89/211527689.db2.gz OOFFXOCMFXFNIN-ALYAQQCSSA-N 0 0 396.396 0.853 40 5 GCBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000014607387 221313158 /nfs/dbraw/zinc/31/31/58/221313158.db2.gz AFPNRPWTMLFCSM-LLVKDONJSA-N 0 0 391.409 0.853 40 5 GCBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000014607386 570319843 /nfs/dbraw/zinc/31/98/43/570319843.db2.gz AFPNRPWTMLFCSM-NSHDSACASA-N 0 0 391.409 0.853 40 5 GCBBRN CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@@H]2O[C@@H]1OCc1ccc([N+](=O)[O-])cc1 ZINC000217371256 1205697986 /nfs/dbraw/zinc/69/79/86/1205697986.db2.gz OOFFXOCMFXFNIN-QEOTZNIISA-N 0 0 396.396 0.853 40 5 GCBBRN COC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1 ZINC000010542027 1199471547 /nfs/dbraw/zinc/47/15/47/1199471547.db2.gz MFNYYTIFMKPKOY-UHFFFAOYSA-N 0 0 399.425 0.772 40 5 GCBBRN Cc1ccc2nc3c(cc(C(N)=O)c(=N)n3CCCn3ccnc3)c(=O)n2c1 ZINC000100848198 212064829 /nfs/dbraw/zinc/06/48/29/212064829.db2.gz YPZDBTLKAPSVQX-UHFFFAOYSA-N 0 0 377.408 0.823 40 5 GCBBRN CN(C)n1ccc2nc3ccn(CCCN4CCOCC4)c(=O)c3cc2c1=O ZINC000040398684 205064171 /nfs/dbraw/zinc/06/41/71/205064171.db2.gz DXEFHSUUCBHJNX-UHFFFAOYSA-N 0 0 383.452 0.631 40 5 GCBBRN C[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000071979972 205301485 /nfs/dbraw/zinc/30/14/85/205301485.db2.gz JCCQIQDZWLWYAN-ZDUSSCGKSA-N 0 0 394.340 0.851 40 5 GCBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000020530107 530919272 /nfs/dbraw/zinc/91/92/72/530919272.db2.gz CLLBTAWZKOYFNU-UHFFFAOYSA-N 0 0 385.423 0.852 40 5 GCBBRN O=C1c2cc([N+](=O)[O-])ccc2OCC1(CN1CCOCC1)CN1CCOCC1 ZINC000035185319 207484001 /nfs/dbraw/zinc/48/40/01/207484001.db2.gz RTSIUNONCXVEPE-UHFFFAOYSA-N 0 0 391.424 0.821 40 5 GCBBRN Cc1nc([O-])c(C(c2cccc([N+](=O)[O-])c2)C2C(=O)N=C(C)NC2=O)c(=O)[nH]1 ZINC000013577244 570850905 /nfs/dbraw/zinc/85/09/05/570850905.db2.gz AYWNIPKTASAERI-UHFFFAOYSA-N 0 0 385.336 0.970 40 5 GCBBRN CCc1cc([N+](=O)[O-])c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1Br ZINC000004760369 530336097 /nfs/dbraw/zinc/33/60/97/530336097.db2.gz YGJQWVWPZJXXGY-JHJVBQTASA-N 0 0 379.207 0.407 40 5 GCBBRN O=[N+]([O-])c1ccc(CN([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575423188 530688590 /nfs/dbraw/zinc/68/85/90/530688590.db2.gz YZCICKQOCMLEOE-HUUCEWRRSA-N 0 0 388.467 0.771 40 5 GCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCOCC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000010339396 221101124 /nfs/dbraw/zinc/10/11/24/221101124.db2.gz XKVLEJVDDXQQJK-KBPBESRZSA-N 0 0 376.369 0.633 40 5 GCBBRN COc1ccc(S(=O)(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005675906 570450990 /nfs/dbraw/zinc/45/09/90/570450990.db2.gz WBSOTTDFWAPIIR-JKSUJKDBSA-N 0 0 382.394 0.976 40 5 GCBBRN CC(=O)N[C@@H]1[C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1OCc1ccc([N+](=O)[O-])cc1 ZINC000004026755 570900214 /nfs/dbraw/zinc/90/02/14/570900214.db2.gz OOFFXOCMFXFNIN-MTSZKFMLSA-N 0 0 396.396 0.853 40 5 GCBBRN CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1OCc1ccc([N+](=O)[O-])cc1 ZINC000004026753 570900261 /nfs/dbraw/zinc/90/02/61/570900261.db2.gz OOFFXOCMFXFNIN-NRKLIOEPSA-N 0 0 396.396 0.853 40 5 GCBBRN COc1ccc(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)cc1[N+](=O)[O-] ZINC000408624496 1200960748 /nfs/dbraw/zinc/96/07/48/1200960748.db2.gz USUVKCAHMYKZQR-UHFFFAOYSA-N 0 0 379.402 1.373 40 5 GCBBRN CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cccc([N+](=O)[O-])c1 ZINC000408607421 533376335 /nfs/dbraw/zinc/37/63/35/533376335.db2.gz MCBWMQBQZFFWKV-UHFFFAOYSA-N 0 0 381.414 0.764 40 5 GCBBRN COC(=O)CN1C(=O)N/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O ZINC000408549281 533501970 /nfs/dbraw/zinc/50/19/70/533501970.db2.gz RWDVQEFPVIFWOM-LCYFTJDESA-N 0 0 390.352 0.497 40 5 GCBBRN COc1ccc(S(=O)(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005675910 570795188 /nfs/dbraw/zinc/79/51/88/570795188.db2.gz WBSOTTDFWAPIIR-HZPDHXFCSA-N 0 0 382.394 0.976 40 5 GCBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000010153651 1199421700 /nfs/dbraw/zinc/42/17/00/1199421700.db2.gz YKHAINYTURCCQI-LLVKDONJSA-N 0 0 391.409 0.853 40 5 GCBBRN COC[C@@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000408616019 231080654 /nfs/dbraw/zinc/08/06/54/231080654.db2.gz FAXADVKYFFIBPO-SNVBAGLBSA-N 0 0 375.403 0.521 40 5 GCBBRN CCc1cc([N+](=O)[O-])c(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br ZINC000004760365 530224580 /nfs/dbraw/zinc/22/45/80/530224580.db2.gz YGJQWVWPZJXXGY-UPJWGTAASA-N 0 0 379.207 0.407 40 5 GCBBRN O=[N+]([O-])c1ccc(CN([C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575423182 530688420 /nfs/dbraw/zinc/68/84/20/530688420.db2.gz YZCICKQOCMLEOE-GASCZTMLSA-N 0 0 388.467 0.771 40 5 GCBBRN CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cccc([N+](=O)[O-])c1 ZINC000409027495 570408669 /nfs/dbraw/zinc/40/86/69/570408669.db2.gz JDLHGFCMRGLYOG-UHFFFAOYSA-N 0 0 384.414 0.085 40 5 GCBBRN Cc1ccc(NC(=O)[C@@H]2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1[N+](=O)[O-] ZINC000017079897 570926576 /nfs/dbraw/zinc/92/65/76/570926576.db2.gz LNTIAKKVMXWBGM-NSHDSACASA-N 0 0 391.409 0.853 40 5 GCBBRN O=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000013633074 136201345 /nfs/dbraw/zinc/20/13/45/136201345.db2.gz QLMAIPUJHOACBS-UHFFFAOYSA-N 0 0 390.849 0.947 40 5 GCBBRN O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1 ZINC000004982717 570656448 /nfs/dbraw/zinc/65/64/48/570656448.db2.gz VZCVELKKTNVTID-UHFFFAOYSA-N 0 0 383.426 0.854 40 5 GCBBRN C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2[C@H](C)O1 ZINC000009009864 1199258007 /nfs/dbraw/zinc/25/80/07/1199258007.db2.gz FQYREZYGRNGXNE-XZWPALENSA-N 0 0 388.380 0.828 40 5 GCBBRN COCC(=O)NC1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000004909031 570359928 /nfs/dbraw/zinc/35/99/28/570359928.db2.gz XKEHIJDFRYPCOI-UHFFFAOYSA-N 0 0 380.401 0.769 40 5 GCBBRN CC1(C)C(=O)NC(=S)N2C(=O)C[C@@H](C(=O)Nc3ccccc3[N+](=O)[O-])N21 ZINC000014607375 570893031 /nfs/dbraw/zinc/89/30/31/570893031.db2.gz WIYZNXFYGJEGPF-JTQLQIEISA-N 0 0 377.382 0.545 40 5 GCBBRN O=C([O-])[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH2+]CCOCCO ZINC000039880752 530978023 /nfs/dbraw/zinc/97/80/23/530978023.db2.gz QWGXIHGVQUXIDJ-LBPRGKRZSA-N 0 0 375.765 0.629 40 5 GCBBRN COC[C@H](O)CN1CCN(c2c([N+](=O)[O-])cc(C(=O)OC)cc2[N+](=O)[O-])CC1 ZINC000016194343 221358682 /nfs/dbraw/zinc/35/86/82/221358682.db2.gz RZIHNRZICHVBKB-GFCCVEGCSA-N 0 0 398.372 0.419 40 5 GCBBRN Cn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1 ZINC000017080088 534336084 /nfs/dbraw/zinc/33/60/84/534336084.db2.gz ZEVXSMPYRSEDCA-UHFFFAOYSA-N 0 0 392.401 0.082 40 5 GCBBRN COc1ccc(S(=O)(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005675911 570795277 /nfs/dbraw/zinc/79/52/77/570795277.db2.gz WBSOTTDFWAPIIR-CVEARBPZSA-N 0 0 382.394 0.976 40 5 GCBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O ZINC000014155183 570879705 /nfs/dbraw/zinc/87/97/05/570879705.db2.gz CQBHVJYHOGWWFX-UHFFFAOYSA-N 0 0 386.430 0.143 40 5 GCBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000010153647 1199421494 /nfs/dbraw/zinc/42/14/94/1199421494.db2.gz YKHAINYTURCCQI-NSHDSACASA-N 0 0 391.409 0.853 40 5 GCBBRN O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(O)=C1NC(=S)NC1=O ZINC000102969234 530365647 /nfs/dbraw/zinc/36/56/47/530365647.db2.gz PUUCYBHJCJWIQX-ZETCQYMHSA-N 0 0 376.272 0.494 40 5 GCBBRN Cn1c2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2n(C)c(=O)c1=O ZINC000020428084 207191932 /nfs/dbraw/zinc/19/19/32/207191932.db2.gz OJFCPMPEPSXCCP-UHFFFAOYSA-N 0 0 377.401 0.280 40 5 GCBBRN CC(=O)N[C@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1OCc1ccc([N+](=O)[O-])cc1 ZINC000004026754 208517036 /nfs/dbraw/zinc/51/70/36/208517036.db2.gz OOFFXOCMFXFNIN-XAJHFOFHSA-N 0 0 396.396 0.853 40 5 GCBBRN COC(=O)Cn1nns/c1=N\c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100369783 570355986 /nfs/dbraw/zinc/35/59/86/570355986.db2.gz GOBUDNJEGMUGHA-KHPPLWFESA-N 0 0 385.274 0.470 40 5 GCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCOCC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000010339397 1199440693 /nfs/dbraw/zinc/44/06/93/1199440693.db2.gz XKVLEJVDDXQQJK-ZIAGYGMSSA-N 0 0 376.369 0.633 40 5 GCBBRN