smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 ZINC000000789083 203852693 /nfs/dbraw/zinc/85/26/93/203852693.db2.gz XRUIETFJVTWKIG-LBPRGKRZSA-N 0 0 381.340 3.438 50 5 aggregator GGBARN COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000862518 203860939 /nfs/dbraw/zinc/86/09/39/203860939.db2.gz CSUAVSIEPXPULF-KRWDZBQOSA-N 0 0 398.444 3.035 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 ZINC000000956235 203868413 /nfs/dbraw/zinc/86/84/13/203868413.db2.gz FFLJABZTZUSHNS-KRWDZBQOSA-N 0 0 376.376 3.114 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C ZINC000000976223 203869516 /nfs/dbraw/zinc/86/95/16/203869516.db2.gz KQPNNSYSJTXPFR-UHFFFAOYSA-N 0 0 397.460 3.353 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C ZINC000001080972 203881756 /nfs/dbraw/zinc/88/17/56/203881756.db2.gz GQJFYGMCBNLWTN-LJQANCHMSA-N 0 0 395.415 3.351 50 5 GGBARN CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001121186 203886082 /nfs/dbraw/zinc/88/60/82/203886082.db2.gz SAOIFXVYIHDJRU-UHFFFAOYSA-N 0 0 386.433 3.316 50 5 GGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N2C(=O)CCSC2=N1 ZINC000001135100 203887617 /nfs/dbraw/zinc/88/76/17/203887617.db2.gz HCRGERBQVMFAQG-INIZCTEOSA-N 0 0 389.433 3.197 50 5 GGBARN CCOC(=O)CSc1nc2ccccc2n1C(=O)c1ccccc1[N+](=O)[O-] ZINC000001153373 203889605 /nfs/dbraw/zinc/88/96/05/203889605.db2.gz JWHXLOCQZVHRBB-UHFFFAOYSA-N 0 0 385.401 3.288 50 5 GGBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)ccc1[N+](=O)[O-] ZINC000001152707 203889991 /nfs/dbraw/zinc/88/99/91/203889991.db2.gz PDVFBLRDXKOYAR-UHFFFAOYSA-N 0 0 391.449 3.232 50 5 GGBARN O=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1C[C@H]1CCCO1)CCC2 ZINC000010255414 203903460 /nfs/dbraw/zinc/90/34/60/203903460.db2.gz HJWKFNBQUZHTTN-OAHLLOKOSA-N 0 0 387.461 3.112 50 5 GGBARN COCCCn1c2nc3ccccc3nc2c2c1ncn(CCC(C)C)c2=O ZINC000002199541 203930502 /nfs/dbraw/zinc/93/05/02/203930502.db2.gz CVVUUZBMXAQEFS-UHFFFAOYSA-N 0 0 379.464 3.377 50 5 GGBARN O=C(NCc1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000002270082 203935119 /nfs/dbraw/zinc/93/51/19/203935119.db2.gz PHSLQZMFMKKTJP-WJDWOHSUSA-N 0 0 397.412 3.337 50 5 GGBARN COCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(Cl)cc1 ZINC000002341268 203939267 /nfs/dbraw/zinc/93/92/67/203939267.db2.gz HJCCTRIMCSFWQH-UHFFFAOYSA-N 0 0 382.803 3.470 50 5 GGBARN O=C(Cc1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@]1(O)C(F)(F)F ZINC000001214642 203898571 /nfs/dbraw/zinc/89/85/71/203898571.db2.gz PMVWPIZSMPHRPE-QGZVFWFLSA-N 0 0 393.321 3.025 50 5 GGBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2C[C@@H]2CCCO2)c1=O ZINC000002429595 203944609 /nfs/dbraw/zinc/94/46/09/203944609.db2.gz LAPKARJOEGTVKC-AWEZNQCLSA-N 0 0 377.448 3.192 50 5 GGBARN COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002796772 203964970 /nfs/dbraw/zinc/96/49/70/203964970.db2.gz BEFFGFWHGZXFPW-UHFFFAOYSA-N 0 0 394.811 3.170 50 5 GGBARN CCn1ncc(-c2ccnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1C ZINC000002809256 203966088 /nfs/dbraw/zinc/96/60/88/203966088.db2.gz SFPKJUHRGMMCNN-UHFFFAOYSA-N 0 0 398.448 3.307 50 5 GGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N2C(=O)CCSC2=N1 ZINC000002840527 203966921 /nfs/dbraw/zinc/96/69/21/203966921.db2.gz VKEFXCLXSSWRPC-MRXNPFEDSA-N 0 0 389.433 3.197 50 5 GGBARN CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC)cc1 ZINC000002891815 203972527 /nfs/dbraw/zinc/97/25/27/203972527.db2.gz CHOWIYDCQORHMS-XMHGGMMESA-N 0 0 397.431 3.291 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])o1)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000002942735 203974554 /nfs/dbraw/zinc/97/45/54/203974554.db2.gz HDJWBUUYKYCGIX-UHFFFAOYSA-N 0 0 391.339 3.088 50 5 GGBARN O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000002978942 203978475 /nfs/dbraw/zinc/97/84/75/203978475.db2.gz XUWDHXJSWHNGBE-UHFFFAOYSA-N 0 0 380.223 3.484 50 5 GGBARN Cc1cc(O)ccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003208142 203989421 /nfs/dbraw/zinc/98/94/21/203989421.db2.gz QQUBRINVYOQKIP-UHFFFAOYSA-N 0 0 393.311 3.471 50 5 GGBARN O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCO2 ZINC000002468346 203946473 /nfs/dbraw/zinc/94/64/73/203946473.db2.gz JYOUTFYCAJVBET-UHFFFAOYSA-N 0 0 398.400 3.240 50 5 GGBARN CCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000004310071 204038026 /nfs/dbraw/zinc/03/80/26/204038026.db2.gz FWKSUTIERCJPKQ-KRWDZBQOSA-N 0 0 381.388 3.388 50 5 GGBARN CCCC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000004310072 204038451 /nfs/dbraw/zinc/03/84/51/204038451.db2.gz FWKSUTIERCJPKQ-QGZVFWFLSA-N 0 0 381.388 3.388 50 5 GGBARN CCOC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(OC)cc1 ZINC000003622656 204015512 /nfs/dbraw/zinc/01/55/12/204015512.db2.gz LVCGDZXBDQLXAC-KRWDZBQOSA-N 0 0 386.404 3.336 50 5 GGBARN Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003624531 204015620 /nfs/dbraw/zinc/01/56/20/204015620.db2.gz HROYKUUQJQTILM-UHFFFAOYSA-N 0 0 386.339 3.404 50 5 biogenic,in-vitro GGBARN COc1cc(N2CCN(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003880498 204021653 /nfs/dbraw/zinc/02/16/53/204021653.db2.gz VKVJXNBIFXRIBA-UHFFFAOYSA-N 0 0 392.799 3.492 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1cccnc1I ZINC000004001948 204022366 /nfs/dbraw/zinc/02/23/66/204022366.db2.gz CDQKNAFIBICOSF-UHFFFAOYSA-N 0 0 385.117 3.205 50 5 GGBARN CCOC(=O)[C@H](CSCc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000004013909 204024129 /nfs/dbraw/zinc/02/41/29/204024129.db2.gz CYCMJAXGJGLQCZ-AWEZNQCLSA-N 0 0 384.454 3.284 50 5 GGBARN COC(=O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004054080 204025021 /nfs/dbraw/zinc/02/50/21/204025021.db2.gz MABIHHRKSFYNEQ-UHFFFAOYSA-N 0 0 375.812 3.361 50 5 GGBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000004090419 204025950 /nfs/dbraw/zinc/02/59/50/204025950.db2.gz NVVSULQLSZGWMH-UHFFFAOYSA-N 0 0 375.406 3.129 50 5 GGBARN CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000004090474 204026428 /nfs/dbraw/zinc/02/64/28/204026428.db2.gz BMTVTUVTWKIOMI-UHFFFAOYSA-N 0 0 386.433 3.379 50 5 GGBARN Cc1cc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)c(F)cc1[N+](=O)[O-] ZINC000004117310 204027722 /nfs/dbraw/zinc/02/77/22/204027722.db2.gz FJSKMHPBBOEMQA-UHFFFAOYSA-N 0 0 379.338 3.283 50 5 GGBARN CC(C)(C)c1csc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000004140069 204029305 /nfs/dbraw/zinc/02/93/05/204029305.db2.gz KEJRIJSRLSSKLT-UHFFFAOYSA-N 0 0 390.465 3.438 50 5 GGBARN CCN1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004168600 204030284 /nfs/dbraw/zinc/03/02/84/204030284.db2.gz MZQGFOWHHQGHQE-UHFFFAOYSA-N 0 0 384.455 3.439 50 5 GGBARN Cc1cccc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c1C ZINC000004187354 204032104 /nfs/dbraw/zinc/03/21/04/204032104.db2.gz DJTGUJWGGDRBBY-UHFFFAOYSA-N 0 0 389.477 3.031 50 5 GGBARN C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004276700 204036052 /nfs/dbraw/zinc/03/60/52/204036052.db2.gz CLKZLLNJWMMNOU-SNVBAGLBSA-N 0 0 395.824 3.174 50 5 GGBARN Cc1ccc(NC(=O)COCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000004700710 204065856 /nfs/dbraw/zinc/06/58/56/204065856.db2.gz XYKVPEDKFORBPX-UHFFFAOYSA-N 0 0 377.784 3.150 50 5 GGBARN C[C@H]1CCCCN1S(=O)(=O)c1cc2c(=O)nc3ccccn3c2cc1Cl ZINC000004708640 204066191 /nfs/dbraw/zinc/06/61/91/204066191.db2.gz ROQPFFLAPJNNJE-LBPRGKRZSA-N 0 0 391.880 3.064 50 5 GGBARN CCOC(=O)N1CCN(c2cc(N3CCCC[C@@H]3C)c(F)cc2[N+](=O)[O-])CC1 ZINC000004708588 204066293 /nfs/dbraw/zinc/06/62/93/204066293.db2.gz RALWBYSJSZFQOD-AWEZNQCLSA-N 0 0 394.447 3.391 50 5 GGBARN C[C@@H]1CCCCN1S(=O)(=O)c1cc2c(=O)nc3ccccn3c2cc1Cl ZINC000004708639 204066423 /nfs/dbraw/zinc/06/64/23/204066423.db2.gz ROQPFFLAPJNNJE-GFCCVEGCSA-N 0 0 391.880 3.064 50 5 GGBARN O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004710491 204067303 /nfs/dbraw/zinc/06/73/03/204067303.db2.gz OTNCBXQCCJJNBD-UHFFFAOYSA-N 0 0 377.803 3.279 50 5 GGBARN CCOc1cc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)ccc1OC ZINC000004725045 204069318 /nfs/dbraw/zinc/06/93/18/204069318.db2.gz YFPZKRKGWUFJET-UHFFFAOYSA-N 0 0 385.464 3.320 50 5 GGBARN COC(=O)c1cc(C)sc1NC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])c(C)c1 ZINC000004749997 204072899 /nfs/dbraw/zinc/07/28/99/204072899.db2.gz OXECEIMEUGJXHB-NSHDSACASA-N 0 0 378.406 3.466 50 5 GGBARN Cc1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1C ZINC000004753696 204073772 /nfs/dbraw/zinc/07/37/72/204073772.db2.gz APJWNKOACKAGMG-LJQANCHMSA-N 0 0 392.415 3.209 50 5 GGBARN CN1C2=C(C(=O)N(c3ccc(Cl)cc3)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004753706 204073825 /nfs/dbraw/zinc/07/38/25/204073825.db2.gz ZYQYLEORANNDMK-KRWDZBQOSA-N 0 0 398.806 3.245 50 5 GGBARN Cc1cccc(CSCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000004803562 204077199 /nfs/dbraw/zinc/07/71/99/204077199.db2.gz ZWRDHBOAOFIEMR-UHFFFAOYSA-N 0 0 380.491 3.423 50 5 GGBARN Cc1ccccc1N1CCN(c2c3ccccc3n(C)c(=O)c2[N+](=O)[O-])CC1 ZINC000004819449 204079408 /nfs/dbraw/zinc/07/94/08/204079408.db2.gz LBPVOYROERGAQH-UHFFFAOYSA-N 0 0 378.432 3.082 50 5 GGBARN COc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004858295 204083680 /nfs/dbraw/zinc/08/36/80/204083680.db2.gz CSXQPRMBUDIHNO-UHFFFAOYSA-N 0 0 391.811 3.346 50 5 GGBARN C[C@H](Sc1n[nH]c(-c2ccccc2O)n1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004892538 204086513 /nfs/dbraw/zinc/08/65/13/204086513.db2.gz BTCWFSIMNJVICJ-JTQLQIEISA-N 0 0 385.405 3.205 50 5 GGBARN Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000004904940 204088168 /nfs/dbraw/zinc/08/81/68/204088168.db2.gz IRKKDUFJKKMVAP-UHFFFAOYSA-N 0 0 387.395 3.417 50 5 GGBARN Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000004904752 204088250 /nfs/dbraw/zinc/08/82/50/204088250.db2.gz FBYLOVBPBFXZKD-UHFFFAOYSA-N 0 0 387.395 3.417 50 5 GGBARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1 ZINC000004913155 204090847 /nfs/dbraw/zinc/09/08/47/204090847.db2.gz NOFPUFQEFGLMFW-KRWDZBQOSA-N 0 0 396.399 3.095 50 5 GGBARN O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000004414439 204044317 /nfs/dbraw/zinc/04/43/17/204044317.db2.gz GNVNZADYUQNMQX-UHFFFAOYSA-N 0 0 390.248 3.292 50 5 GGBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1 ZINC000004413887 204044835 /nfs/dbraw/zinc/04/48/35/204044835.db2.gz DLIFQSYLCQFWJH-UHFFFAOYSA-N 0 0 383.857 3.170 50 5 GGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000004457588 204045341 /nfs/dbraw/zinc/04/53/41/204045341.db2.gz CMSVKCRWWWJZHR-UHFFFAOYSA-N 0 0 395.868 3.068 50 5 GGBARN Cc1cc(N2CCN(C(=O)c3c(F)cccc3F)CC2)c(F)cc1[N+](=O)[O-] ZINC000004455996 204045526 /nfs/dbraw/zinc/04/55/26/204045526.db2.gz QUPBUYYTRSJVTC-UHFFFAOYSA-N 0 0 379.338 3.283 50 5 GGBARN C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004459733 204045702 /nfs/dbraw/zinc/04/57/02/204045702.db2.gz KYMRJMSQJYMUHH-CQSZACIVSA-N 0 0 389.839 3.364 50 5 GGBARN COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000004916746 204091116 /nfs/dbraw/zinc/09/11/16/204091116.db2.gz UAQFXJSGDUCXKU-GOSISDBHSA-N 0 0 396.399 3.224 50 5 GGBARN COc1c(OC(C)=O)ccc([C@@H]2Nc3sc(C)c(C)c3C(=O)N2)c1[N+](=O)[O-] ZINC000004501987 204048883 /nfs/dbraw/zinc/04/88/83/204048883.db2.gz GBTFXNPYBWDWDM-HNNXBMFYSA-N 0 0 391.405 3.061 50 5 GGBARN COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000004543696 204050533 /nfs/dbraw/zinc/05/05/33/204050533.db2.gz KGZSEVSQGLEARC-UHFFFAOYSA-N 0 0 396.447 3.140 50 5 GGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000004543498 204051064 /nfs/dbraw/zinc/05/10/64/204051064.db2.gz UFTQQWXMILMEMP-UHFFFAOYSA-N 0 0 395.868 3.068 50 5 GGBARN COc1cc(OC)cc(C(=O)N[C@@H](C)CNc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000004573293 204054198 /nfs/dbraw/zinc/05/41/98/204054198.db2.gz WSKSQCYQAPQTEQ-NSHDSACASA-N 0 0 393.827 3.496 50 5 GGBARN O=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000004575398 204054263 /nfs/dbraw/zinc/05/42/63/204054263.db2.gz XMYBFZXOJVREEF-UHFFFAOYSA-N 0 0 397.456 3.259 50 5 GGBARN COc1cc(OC)cc(C(=O)N[C@H](C)CNc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000004573294 204054751 /nfs/dbraw/zinc/05/47/51/204054751.db2.gz WSKSQCYQAPQTEQ-LLVKDONJSA-N 0 0 393.827 3.496 50 5 GGBARN O=C(NCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1 ZINC000004579503 204055039 /nfs/dbraw/zinc/05/50/39/204055039.db2.gz NXNPJDWXQSTHLK-QGOAFFKASA-N 0 0 391.383 3.275 50 5 GGBARN Nc1c(C(=O)Nc2ccc(Br)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004599879 204056747 /nfs/dbraw/zinc/05/67/47/204056747.db2.gz FPPAEVGHPQTYHH-UHFFFAOYSA-N 0 0 381.142 3.100 50 5 GGBARN CCCCC[C@@H]1C[C@@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000004600872 204056882 /nfs/dbraw/zinc/05/68/82/204056882.db2.gz WORCYIYHCAMEQJ-SWLSCSKDSA-N 0 0 393.465 3.310 50 5 GGBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 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CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc2ccccc2oc1=O ZINC000011852715 570439402 /nfs/dbraw/zinc/43/94/02/570439402.db2.gz GEBHFVFBXYWIOV-UHFFFAOYSA-N 0 0 388.357 3.192 50 5 GGBARN CC(C)NC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845302 570453423 /nfs/dbraw/zinc/45/34/23/570453423.db2.gz YYKWVTUOSNNMSQ-UHFFFAOYSA-N 0 0 393.325 3.462 50 5 GGBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NC1CC1 ZINC000006624587 570455275 /nfs/dbraw/zinc/45/52/75/570455275.db2.gz URCNCXSBGOJROQ-UHFFFAOYSA-N 0 0 383.407 3.249 50 5 biogenic GGBARN O=C(NCCc1csc2nc(-c3cccs3)nn12)c1ccc([N+](=O)[O-])cc1 ZINC000005166281 570486112 /nfs/dbraw/zinc/48/61/12/570486112.db2.gz IUFKMTAKQIXVER-UHFFFAOYSA-N 0 0 399.457 3.400 50 5 GGBARN O=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1cccnc1)CCC2 ZINC000004330209 570573889 /nfs/dbraw/zinc/57/38/89/570573889.db2.gz KHRULPYNDYIRFU-UHFFFAOYSA-N 0 0 394.456 3.376 50 5 GGBARN O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(F)cc3F)CC2)cc1 ZINC000013519517 570641843 /nfs/dbraw/zinc/64/18/43/570641843.db2.gz GUVDQOJQJFBGOG-UHFFFAOYSA-N 0 0 378.404 3.392 50 5 GGBARN O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cccnc1 ZINC000071767020 570652419 /nfs/dbraw/zinc/65/24/19/570652419.db2.gz KXZSDNDXTBGRRW-UHFFFAOYSA-N 0 0 383.385 3.075 50 5 GGBARN CCc1cccc(C)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000850460 570662244 /nfs/dbraw/zinc/66/22/44/570662244.db2.gz TZSVLVXGLNDILQ-UHFFFAOYSA-N 0 0 381.388 3.090 50 5 GGBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1CCCn1ccnc1 ZINC000013618325 570662487 /nfs/dbraw/zinc/66/24/87/570662487.db2.gz AUCFFSKYROZGQJ-UHFFFAOYSA-N 0 0 392.371 3.270 50 5 GGBARN COc1ccc(CCN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000000859225 570662610 /nfs/dbraw/zinc/66/26/10/570662610.db2.gz MVYHLVNPNPHADK-IBGZPJMESA-N 0 0 388.445 3.429 50 5 GGBARN CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000000860593 570664010 /nfs/dbraw/zinc/66/40/10/570664010.db2.gz JMKLCMNIEZSMDW-UHFFFAOYSA-N 0 0 378.348 3.001 50 5 GGBARN O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NCc1ccccc1 ZINC000004355838 570694552 /nfs/dbraw/zinc/69/45/52/570694552.db2.gz BIDFOLMJNMHEIR-UHFFFAOYSA-N 0 0 380.429 3.460 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1C ZINC000000907283 570724189 /nfs/dbraw/zinc/72/41/89/570724189.db2.gz KSNOYQFHYAAFNG-LBPRGKRZSA-N 0 0 398.448 3.213 50 5 GGBARN CCOC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000950601 570736627 /nfs/dbraw/zinc/73/66/27/570736627.db2.gz TUERQQJYVAJYGW-SFHVURJKSA-N 0 0 391.387 3.176 50 5 GGBARN CC(C)Oc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000000951047 570737083 /nfs/dbraw/zinc/73/70/83/570737083.db2.gz IHMFPQVHLYMNSF-UHFFFAOYSA-N 0 0 397.387 3.007 50 5 GGBARN O=C(COC(=O)c1cccc(NC(=O)C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 ZINC000000990374 570742068 /nfs/dbraw/zinc/74/20/68/570742068.db2.gz CJHLPQLNQOYXGZ-UHFFFAOYSA-N 0 0 396.277 3.135 50 5 GGBARN COc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000000994466 570742074 /nfs/dbraw/zinc/74/20/74/570742074.db2.gz GIFJIUKSOOVLIZ-UHFFFAOYSA-N 0 0 375.812 3.219 50 5 GGBARN COc1ccccc1N1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000000997764 570742562 /nfs/dbraw/zinc/74/25/62/570742562.db2.gz HQULFRAZWPSALG-UHFFFAOYSA-N 0 0 375.812 3.219 50 5 GGBARN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001079728 570749070 /nfs/dbraw/zinc/74/90/70/570749070.db2.gz KGSSEVTXHIRACQ-UHFFFAOYSA-N 0 0 395.868 3.068 50 5 GGBARN Cn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001061518 570749404 /nfs/dbraw/zinc/74/94/04/570749404.db2.gz LMZYGYWIBAPZMC-UHFFFAOYSA-N 0 0 384.417 3.277 50 5 GGBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C ZINC000001067327 570749475 /nfs/dbraw/zinc/74/94/75/570749475.db2.gz OHXADGHIGNHBTE-LLVKDONJSA-N 0 0 394.453 3.463 50 5 GGBARN CCOC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 ZINC000001080547 570751069 /nfs/dbraw/zinc/75/10/69/570751069.db2.gz DFXYGQZJSLTJGV-UHFFFAOYSA-N 0 0 382.328 3.130 50 5 GGBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000001102320 570753477 /nfs/dbraw/zinc/75/34/77/570753477.db2.gz UYATUUOPJVOEOR-JTQLQIEISA-N 0 0 377.759 3.379 50 5 GGBARN COc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-] ZINC000001113948 570753994 /nfs/dbraw/zinc/75/39/94/570753994.db2.gz CXTKIJOVHXGXOW-UHFFFAOYSA-N 0 0 397.359 3.332 50 5 GGBARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000001140778 570755137 /nfs/dbraw/zinc/75/51/37/570755137.db2.gz AQTSRWYAMQUSHJ-LLVKDONJSA-N 0 0 388.376 3.141 50 5 GGBARN CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000001130205 570755952 /nfs/dbraw/zinc/75/59/52/570755952.db2.gz KSBSEHKCZSRISC-UHFFFAOYSA-N 0 0 386.433 3.379 50 5 GGBARN CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000001135701 570756476 /nfs/dbraw/zinc/75/64/76/570756476.db2.gz XTCUFGCLKNMWGI-UHFFFAOYSA-N 0 0 386.433 3.379 50 5 GGBARN Cc1ccc(C)c(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001137260 570756495 /nfs/dbraw/zinc/75/64/95/570756495.db2.gz IAEMKYMBDQHBFF-SFHVURJKSA-N 0 0 380.404 3.478 50 5 GGBARN Cc1ccc(C)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001137261 570756672 /nfs/dbraw/zinc/75/66/72/570756672.db2.gz IAEMKYMBDQHBFF-GOSISDBHSA-N 0 0 380.404 3.478 50 5 GGBARN CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001165478 570759591 /nfs/dbraw/zinc/75/95/91/570759591.db2.gz AAXDQKMJGTUGIX-UHFFFAOYSA-N 0 0 386.433 3.316 50 5 GGBARN Cc1cc2c(c(=O)n1C)[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)CC(=O)O2 ZINC000524734573 570771999 /nfs/dbraw/zinc/77/19/99/570771999.db2.gz RVFKNAURQXVVIG-ZDUSSCGKSA-N 0 0 380.356 3.303 50 5 GGBARN CCOc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)N(C)C2=S)cc1 ZINC000015011070 570786755 /nfs/dbraw/zinc/78/67/55/570786755.db2.gz GXNONVBMZWYTOR-WJDWOHSUSA-N 0 0 399.428 3.304 50 5 GGBARN CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000001171253 570787565 /nfs/dbraw/zinc/78/75/65/570787565.db2.gz WJYQSHRBZJRCGH-UHFFFAOYSA-N 0 0 375.406 3.129 50 5 GGBARN O=C(COC(=O)c1cccc(NC(=O)c2ccco2)c1)c1cccc([N+](=O)[O-])c1 ZINC000001182564 570790866 /nfs/dbraw/zinc/79/08/66/570790866.db2.gz GJTIWUMVJFCLOA-UHFFFAOYSA-N 0 0 394.339 3.480 50 5 GGBARN COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c([N+](=O)[O-])cc1OC ZINC000001182595 570790925 /nfs/dbraw/zinc/79/09/25/570790925.db2.gz CNIVNVOMRAKCME-UHFFFAOYSA-N 0 0 399.447 3.191 50 5 GGBARN CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001186451 570791366 /nfs/dbraw/zinc/79/13/66/570791366.db2.gz AWMLKWMDUVAIHI-UHFFFAOYSA-N 0 0 380.404 3.059 50 5 GGBARN CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001184051 570791403 /nfs/dbraw/zinc/79/14/03/570791403.db2.gz TYWBYHSLFGLGRB-UHFFFAOYSA-N 0 0 394.431 3.449 50 5 GGBARN CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000001183132 570791543 /nfs/dbraw/zinc/79/15/43/570791543.db2.gz MLLTZSAVULQXDT-UHFFFAOYSA-N 0 0 387.417 3.207 50 5 GGBARN O=c1c2cnn(-c3cccc(Cl)c3)c2ncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000004479138 570801211 /nfs/dbraw/zinc/80/12/11/570801211.db2.gz BDPADFDLZPLPOI-UHFFFAOYSA-N 0 0 381.779 3.192 50 5 GGBARN Cc1ccc(-n2ncc3c2ncn(Cc2cccc([N+](=O)[O-])c2)c3=O)c(C)c1 ZINC000004479300 570801657 /nfs/dbraw/zinc/80/16/57/570801657.db2.gz QRKUJWYWXOYSCD-UHFFFAOYSA-N 0 0 375.388 3.156 50 5 GGBARN CCC[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000018157183 570806523 /nfs/dbraw/zinc/80/65/23/570806523.db2.gz ZKKIRCDRNCNLIV-KURKYZTESA-N 0 0 381.388 3.073 50 5 GGBARN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cccc2ccccc21 ZINC000101344208 570820527 /nfs/dbraw/zinc/82/05/27/570820527.db2.gz DQEHAXPIEWNUFB-HKUYNNGSSA-N 0 0 387.351 3.041 50 5 GGBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cccc2ccccc21 ZINC000101344211 570820559 /nfs/dbraw/zinc/82/05/59/570820559.db2.gz DQEHAXPIEWNUFB-IEBWSBKVSA-N 0 0 387.351 3.041 50 5 GGBARN CNc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102095189 570840656 /nfs/dbraw/zinc/84/06/56/570840656.db2.gz WJWCPXJZMOXKRS-UHFFFAOYSA-N 0 0 395.715 3.359 50 5 GGBARN CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(OC(=O)c3cccc([N+](=O)[O-])c3C)=C[C@@H]12 ZINC000170591621 570849478 /nfs/dbraw/zinc/84/94/78/570849478.db2.gz ZVIFKQHEDHBMBB-AEFFLSMTSA-N 0 0 398.415 3.281 50 5 GGBARN Cc1cc2oc3nc(N)c(S(=O)(=O)c4cccs4)cc3c(=O)c2cc1C ZINC000170626163 570883451 /nfs/dbraw/zinc/88/34/51/570883451.db2.gz QGEUVZXPWGJLTI-UHFFFAOYSA-N 0 0 386.454 3.435 50 5 GGBARN O=C1[C@H]2ON=C(c3cccc([N+](=O)[O-])c3)C2=C(O)N1c1ccc2ccccc2c1 ZINC000103537910 570885699 /nfs/dbraw/zinc/88/56/99/570885699.db2.gz PYDDQXICUXKDFK-HKUYNNGSSA-N 0 0 387.351 3.041 50 5 GGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1 ZINC000010218583 570892212 /nfs/dbraw/zinc/89/22/12/570892212.db2.gz GKZKULDXNPPGIZ-UHFFFAOYSA-N 0 0 392.433 3.104 50 5 GGBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cnn(Cc2ccc(Cl)cc2)c1 ZINC000013961391 570908561 /nfs/dbraw/zinc/90/85/61/570908561.db2.gz FGWGACTVMYAMLG-UHFFFAOYSA-N 0 0 382.763 3.294 50 5 GGBARN COc1ccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc1[N+](=O)[O-] ZINC000013957470 570910431 /nfs/dbraw/zinc/91/04/31/570910431.db2.gz DRDMHFCRSNVELP-UHFFFAOYSA-N 0 0 396.388 3.022 50 5 GGBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3c(cccc3F)s2)CC1 ZINC000004583499 570915469 /nfs/dbraw/zinc/91/54/69/570915469.db2.gz CLSUSEGFNWDTLV-UHFFFAOYSA-N 0 0 386.408 3.306 50 5 GGBARN O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000017083843 570926593 /nfs/dbraw/zinc/92/65/93/570926593.db2.gz NKOPRHOKPQXCEP-UHFFFAOYSA-N 0 0 396.384 3.265 50 5 GGBARN O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1[nH]nc([N+](=O)[O-])c1Cl ZINC000017079802 570926991 /nfs/dbraw/zinc/92/69/91/570926991.db2.gz AFJJQDBPFYNFJJ-UHFFFAOYSA-N 0 0 390.831 3.345 50 5 GGBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2cc(F)ccc2F)c(C)c1[N+](=O)[O-] ZINC000017079881 570927032 /nfs/dbraw/zinc/92/70/32/570927032.db2.gz JMOAUNIYUQALCS-UHFFFAOYSA-N 0 0 391.334 3.283 50 5 GGBARN CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002102997 570941672 /nfs/dbraw/zinc/94/16/72/570941672.db2.gz VHBCLXHBRNUFPW-UHFFFAOYSA-N 0 0 392.389 3.180 50 5 GGBARN COc1ccc(C[C@@]2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1 ZINC000001313220 570957316 /nfs/dbraw/zinc/95/73/16/570957316.db2.gz LAOLHNJKEZIXNU-HXUWFJFHSA-N 0 0 383.404 3.411 50 5 GGBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2F)c1 ZINC000007594284 570960681 /nfs/dbraw/zinc/96/06/81/570960681.db2.gz UVDKSRSRBNKTCD-UHFFFAOYSA-N 0 0 385.326 3.335 50 5 GGBARN CCOC(=O)COn1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(Cl)cc1 ZINC000001389369 570973682 /nfs/dbraw/zinc/97/36/82/570973682.db2.gz RWVMZLHWQJUDQV-UHFFFAOYSA-N 0 0 375.768 3.257 50 5 GGBARN O=c1nc2c3ccc(F)cc3nc(CN3CCCCC3)n2nc1-c1ccccc1 ZINC000585157927 570989480 /nfs/dbraw/zinc/98/94/80/570989480.db2.gz NOIQDVAAAYGWKO-UHFFFAOYSA-N 0 0 389.434 3.430 50 5 GGBARN COc1ccc([C@H]2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000002187042 570993539 /nfs/dbraw/zinc/99/35/39/570993539.db2.gz KCMUVORUBFBSIM-QGZVFWFLSA-N 0 0 389.389 3.399 50 5 GGBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2C[C@@H]2CCCO2)c1=O ZINC000002258171 1398305402 /nfs/dbraw/zinc/30/54/02/1398305402.db2.gz LEFKHMUVYQRNQC-AWEZNQCLSA-N 0 0 377.448 3.129 50 5 GGBARN COCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccccc2)c1=O ZINC000002302838 1398307458 /nfs/dbraw/zinc/30/74/58/1398307458.db2.gz OPXYGLPHSDWDDK-UHFFFAOYSA-N 0 0 385.427 3.320 50 5 GGBARN Cc1[nH]c2ccccc2c1C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000002419927 1398310503 /nfs/dbraw/zinc/31/05/03/1398310503.db2.gz FGXSMFVWULICHJ-UHFFFAOYSA-N 0 0 392.459 3.385 50 5 GGBARN O=C(Nc1nc2ccccc2s1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000002459153 1398311519 /nfs/dbraw/zinc/31/15/19/1398311519.db2.gz ATCQUQYYNMDXLG-NSHDSACASA-N 0 0 382.401 3.196 50 5 GGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H](C)SC2=N1 ZINC000002463263 1398312045 /nfs/dbraw/zinc/31/20/45/1398312045.db2.gz BRBTWTAMGKUGRC-NHYWBVRUSA-N 0 0 389.433 3.195 50 5 GGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N2C(=O)[C@H](C)SC2=N1 ZINC000002463260 1398312191 /nfs/dbraw/zinc/31/21/91/1398312191.db2.gz OHZSFLMMWBVWGO-XHDPSFHLSA-N 0 0 389.433 3.195 50 5 GGBARN O=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC(=S)N1C[C@H]1CCCO1 ZINC000002751999 1398317839 /nfs/dbraw/zinc/31/78/39/1398317839.db2.gz OTETXXJEDBWIBO-CCAPLTMGSA-N 0 0 399.428 3.091 50 5 GGBARN O=C(CCC(=O)OCC(=O)c1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000002751340 1398318095 /nfs/dbraw/zinc/31/80/95/1398318095.db2.gz SOZLCLZAZIKMSD-UHFFFAOYSA-N 0 0 390.779 3.393 50 5 GGBARN Cc1cccn2c(=O)c3cc(C(=O)Nc4cccc([N+](=O)[O-])c4)sc3nc12 ZINC000002722972 1398318189 /nfs/dbraw/zinc/31/81/89/1398318189.db2.gz IWVCOVHPTOWXKV-UHFFFAOYSA-N 0 0 380.385 3.378 50 5 GGBARN COc1cccc([C@@H](C)NC(=O)c2ccccc2Cn2cc([N+](=O)[O-])cn2)c1 ZINC000002796404 1398319324 /nfs/dbraw/zinc/31/93/24/1398319324.db2.gz DJWCYGRMYXFDAV-CQSZACIVSA-N 0 0 380.404 3.339 50 5 GGBARN Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002835339 1398320088 /nfs/dbraw/zinc/32/00/88/1398320088.db2.gz ACHLPQPLUKWKHL-UHFFFAOYSA-N 0 0 387.396 3.260 50 5 GGBARN CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000002830834 1398320459 /nfs/dbraw/zinc/32/04/59/1398320459.db2.gz PWAXZOCOEOPBNE-UHFFFAOYSA-N 0 0 391.449 3.234 50 5 GGBARN C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000002874756 1398321240 /nfs/dbraw/zinc/32/12/40/1398321240.db2.gz UICWTZGPDLUMHP-NSHDSACASA-N 0 0 397.840 3.041 50 5 GGBARN COc1cccc([C@@H]2C[C@H](c3cccc([N+](=O)[O-])c3)Nc3ncnn32)c1OC ZINC000002914040 1398321426 /nfs/dbraw/zinc/32/14/26/1398321426.db2.gz XJMGABAWHPNIEG-CVEARBPZSA-N 0 0 381.392 3.350 50 5 GGBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@@H]1CCCO1 ZINC000002959646 1398322348 /nfs/dbraw/zinc/32/23/48/1398322348.db2.gz WOJPXMQPLGAXEU-AWEZNQCLSA-N 0 0 392.484 3.423 50 5 GGBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@H]1CCCO1 ZINC000002959642 1398322550 /nfs/dbraw/zinc/32/25/50/1398322550.db2.gz WOJPXMQPLGAXEU-CQSZACIVSA-N 0 0 392.484 3.423 50 5 GGBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1 ZINC000002978798 1398323059 /nfs/dbraw/zinc/32/30/59/1398323059.db2.gz XKFOYEIMAYADHJ-UHFFFAOYSA-N 0 0 384.442 3.267 50 5 GGBARN COCCCNC(=O)c1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000003082346 1398326834 /nfs/dbraw/zinc/32/68/34/1398326834.db2.gz WJOYGXCRPCJHFG-UHFFFAOYSA-N 0 0 375.337 3.062 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O ZINC000003150568 1398326976 /nfs/dbraw/zinc/32/69/76/1398326976.db2.gz AHFWJYTYVCEJIG-UHFFFAOYSA-N 0 0 388.335 3.332 50 5 GGBARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000003102019 1398327441 /nfs/dbraw/zinc/32/74/41/1398327441.db2.gz GVADSEAAFZHNBM-SFHVURJKSA-N 0 0 381.388 3.308 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O ZINC000003212575 1398328124 /nfs/dbraw/zinc/32/81/24/1398328124.db2.gz QPSGEPIELGYBCR-UHFFFAOYSA-N 0 0 379.353 3.083 50 5 GGBARN C[C@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1cccc([N+](=O)[O-])c1 ZINC000004120671 1398380806 /nfs/dbraw/zinc/38/08/06/1398380806.db2.gz SRYMQXOQLMEIBW-AWEZNQCLSA-N 0 0 385.445 3.494 50 5 GGBARN O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 ZINC000004120109 1398380999 /nfs/dbraw/zinc/38/09/99/1398380999.db2.gz GTIXZGCSAGPQSC-UHFFFAOYSA-N 0 0 385.401 3.069 50 5 GGBARN COc1ccccc1Nc1nc(NCCc2ccccc2)nc(N)c1[N+](=O)[O-] ZINC000004306386 1398390331 /nfs/dbraw/zinc/39/03/31/1398390331.db2.gz WGCLCYVJUSRWKI-UHFFFAOYSA-N 0 0 380.408 3.374 50 5 GGBARN COc1ccc(Nc2nc(NCCc3ccccc3)nc(N)c2[N+](=O)[O-])cc1 ZINC000004306104 1398390622 /nfs/dbraw/zinc/39/06/22/1398390622.db2.gz MTBGNBMDRZGAMM-UHFFFAOYSA-N 0 0 380.408 3.374 50 5 GGBARN CCOC(=O)[C@H](C)Sc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1 ZINC000009368377 1398857501 /nfs/dbraw/zinc/85/75/01/1398857501.db2.gz ZHDOVUCAUPFVHL-VIFPVBQESA-N 0 0 396.450 3.051 50 5 GGBARN COc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000010253670 1398883171 /nfs/dbraw/zinc/88/31/71/1398883171.db2.gz NMVSRFVPKCAROK-UHFFFAOYSA-N 0 0 378.406 3.038 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000010325527 1398886892 /nfs/dbraw/zinc/88/68/92/1398886892.db2.gz KPBNIODZUCZJQM-UHFFFAOYSA-N 0 0 375.384 3.439 50 5 GGBARN Cn1nc(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ccc1=O ZINC000010325221 1398886934 /nfs/dbraw/zinc/88/69/34/1398886934.db2.gz BSFZUYGJKMDZRY-UHFFFAOYSA-N 0 0 384.779 3.261 50 5 GGBARN CCOC(=O)N=[S@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000013303500 1399078834 /nfs/dbraw/zinc/07/88/34/1399078834.db2.gz WKPIQJKGQCVDDY-HHHXNRCGSA-N 0 0 395.349 3.480 50 5 GGBARN COc1c2c(cc3c1[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)N(C)CC3)OCO2 ZINC000020112929 1399342529 /nfs/dbraw/zinc/34/25/29/1399342529.db2.gz ZDKJSVJFPLVQLX-OAHLLOKOSA-N 0 0 384.388 3.134 50 5 biogenic GGBARN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000020150118 1399343596 /nfs/dbraw/zinc/34/35/96/1399343596.db2.gz FQBSJFICCIXUIJ-KRWDZBQOSA-N 0 0 398.371 3.067 50 5 GGBARN O=C(NCCc1c[nH]c2ccccc12)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020650156 1399351434 /nfs/dbraw/zinc/35/14/34/1399351434.db2.gz ASAXTKDUKGJKEH-INIZCTEOSA-N 0 0 393.447 3.046 50 5 GGBARN CN(c1ccccc1)N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000095470750 1410313549 /nfs/dbraw/zinc/31/35/49/1410313549.db2.gz DJIRPCGUGADSLD-UHFFFAOYSA-N 0 0 392.327 3.304 50 5 GGBARN COc1ccc(CC[N@+]2([O-])CCO[C@@H](COc3cccc(C)c3)C2)cc1OC ZINC000261361534 717179509 /nfs/dbraw/zinc/17/95/09/717179509.db2.gz NFODBQBZYLQKOM-OFNKIYASSA-N 0 0 387.476 3.347 50 5 GGBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccco1 ZINC000004770809 209120052 /nfs/dbraw/zinc/12/00/52/209120052.db2.gz IKDZAFLXXQTVPW-NRFANRHFSA-N 0 0 392.367 3.195 50 5 GGBARN O=[N+]([O-])c1ccccc1SN[C@@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000025665947 206253697 /nfs/dbraw/zinc/25/36/97/206253697.db2.gz DPQLJOILMUPKCS-NSHDSACASA-N 0 0 386.688 3.220 50 5 GGBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000003879665 206293936 /nfs/dbraw/zinc/29/39/36/206293936.db2.gz GKYXTJTXHQKWMQ-UHFFFAOYSA-N 0 0 390.237 3.320 50 5 GGBARN CC(C)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000006624475 206294655 /nfs/dbraw/zinc/29/46/55/206294655.db2.gz UKUJVIWFZPXJFO-UHFFFAOYSA-N 0 0 385.423 3.495 50 5 biogenic GGBARN COc1ccc(CCN2C(=O)CS[C@H]2c2ccccc2[N+](=O)[O-])cc1OC ZINC000000647180 206312025 /nfs/dbraw/zinc/31/20/25/206312025.db2.gz BKQWZTUDYJJDNF-IBGZPJMESA-N 0 0 388.445 3.429 50 5 GGBARN COC(=O)c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000000651290 206312628 /nfs/dbraw/zinc/31/26/28/206312628.db2.gz ZSFCYSOHLQOEBF-UHFFFAOYSA-N 0 0 382.416 3.476 50 5 GGBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000000656864 206313673 /nfs/dbraw/zinc/31/36/73/206313673.db2.gz WIZGXVKCBLXBIF-UHFFFAOYSA-N 0 0 382.220 3.468 50 5 GGBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000000663190 206314516 /nfs/dbraw/zinc/31/45/16/206314516.db2.gz ADBWMOBVEDWREJ-UHFFFAOYSA-N 0 0 392.751 3.074 50 5 GGBARN COC(=O)c1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1 ZINC000000783606 206319940 /nfs/dbraw/zinc/31/99/40/206319940.db2.gz KDWCZHGKFODXFA-NVNXTCNLSA-N 0 0 386.747 3.379 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C ZINC000000792944 206321909 /nfs/dbraw/zinc/32/19/09/206321909.db2.gz GUKLNNOASPYBFV-GOSISDBHSA-N 0 0 381.388 3.308 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000000893103 206331762 /nfs/dbraw/zinc/33/17/62/206331762.db2.gz NJSOBDBFRCEQCK-UHFFFAOYSA-N 0 0 389.411 3.346 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C ZINC000000831859 206325150 /nfs/dbraw/zinc/32/51/50/206325150.db2.gz BIJFKIAHWPDKMW-SFHVURJKSA-N 0 0 381.388 3.308 50 5 GGBARN CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000845592 206326603 /nfs/dbraw/zinc/32/66/03/206326603.db2.gz UWKQUUKBOFTXQN-SFHVURJKSA-N 0 0 396.403 3.260 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 ZINC000000847278 206328182 /nfs/dbraw/zinc/32/81/82/206328182.db2.gz UKAQQSAQPFVDPS-GOSISDBHSA-N 0 0 381.388 3.009 50 5 GGBARN COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000862506 206328624 /nfs/dbraw/zinc/32/86/24/206328624.db2.gz WLUBFPVTOTYMBD-KRWDZBQOSA-N 0 0 398.444 3.035 50 5 GGBARN COc1ccc(CCN2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000000863601 206329075 /nfs/dbraw/zinc/32/90/75/206329075.db2.gz UMVVDGNEOFPERV-LJQANCHMSA-N 0 0 388.445 3.429 50 5 GGBARN Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1C ZINC000000869053 206329310 /nfs/dbraw/zinc/32/93/10/206329310.db2.gz KFXZEIZHYRGORN-UHFFFAOYSA-N 0 0 383.433 3.430 50 5 GGBARN CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000000873009 206330323 /nfs/dbraw/zinc/33/03/23/206330323.db2.gz PECYTDHCXJHSNB-UHFFFAOYSA-N 0 0 394.387 3.138 50 5 GGBARN CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc(=O)cc2-c1ccc([N+](=O)[O-])cc1 ZINC000000943187 206335272 /nfs/dbraw/zinc/33/52/72/206335272.db2.gz KGNNLRRDESUVSK-UHFFFAOYSA-N 0 0 383.312 3.219 50 5 biogenic GGBARN CC1=Nc2ncnn2[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCc1ccccc1 ZINC000000949450 206336487 /nfs/dbraw/zinc/33/64/87/206336487.db2.gz FDWLQXQRNXLSPS-GOSISDBHSA-N 0 0 391.387 3.219 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 ZINC000000956234 206337602 /nfs/dbraw/zinc/33/76/02/206337602.db2.gz FFLJABZTZUSHNS-QGZVFWFLSA-N 0 0 376.376 3.114 50 5 GGBARN CCOC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000001053977 206347504 /nfs/dbraw/zinc/34/75/04/206347504.db2.gz CVAYQOZOBXCNGF-UHFFFAOYSA-N 0 0 397.840 3.377 50 5 GGBARN CCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1 ZINC000001069864 206348594 /nfs/dbraw/zinc/34/85/94/206348594.db2.gz BTQALLCLPNATBM-UHFFFAOYSA-N 0 0 381.344 3.176 50 5 GGBARN COc1cccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1 ZINC000001085795 206351343 /nfs/dbraw/zinc/35/13/43/206351343.db2.gz LTTUOMJNVNITHB-UHFFFAOYSA-N 0 0 398.444 3.176 50 5 GGBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000001102321 206352209 /nfs/dbraw/zinc/35/22/09/206352209.db2.gz UYATUUOPJVOEOR-SNVBAGLBSA-N 0 0 377.759 3.379 50 5 GGBARN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000001115064 206354466 /nfs/dbraw/zinc/35/44/66/206354466.db2.gz IPRYNLJVSNMKTL-UHFFFAOYSA-N 0 0 395.868 3.068 50 5 GGBARN NC(=O)c1ccccc1NC(=O)CCSc1c(Cl)cccc1[N+](=O)[O-] ZINC000001115872 206354994 /nfs/dbraw/zinc/35/49/94/206354994.db2.gz PKYLPFBVJCCEAU-UHFFFAOYSA-N 0 0 379.825 3.468 50 5 GGBARN C[C@@H](NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000001126608 206355766 /nfs/dbraw/zinc/35/57/66/206355766.db2.gz MMJVDTHWMBMUTG-OAHLLOKOSA-N 0 0 381.432 3.324 50 5 GGBARN O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001124953 206355937 /nfs/dbraw/zinc/35/59/37/206355937.db2.gz ZMKWFZGNRHRWTG-UHFFFAOYSA-N 0 0 389.358 3.364 50 5 GGBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1 ZINC000001129097 206356612 /nfs/dbraw/zinc/35/66/12/206356612.db2.gz XNKIVXVPVCTRSW-UHFFFAOYSA-N 0 0 391.449 3.186 50 5 GGBARN COc1cccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000001132992 206357408 /nfs/dbraw/zinc/35/74/08/206357408.db2.gz LKRUVEFHSDLLSU-UHFFFAOYSA-N 0 0 383.404 3.094 50 5 GGBARN O=C(Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)c1ccco1 ZINC000001130031 206357522 /nfs/dbraw/zinc/35/75/22/206357522.db2.gz FXPMBOSKLIMOHR-UHFFFAOYSA-N 0 0 378.296 3.208 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1nnn(-c2ccc(Cl)cc2)c1C ZINC000009970559 206373293 /nfs/dbraw/zinc/37/32/93/206373293.db2.gz SACNJNLJMDTBAN-UHFFFAOYSA-N 0 0 387.783 3.398 50 5 GGBARN O=C(Nc1cc(F)ccc1F)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187954 206373958 /nfs/dbraw/zinc/37/39/58/206373958.db2.gz KIGUDAISIQOYRA-UHFFFAOYSA-N 0 0 385.326 3.335 50 5 GGBARN COc1ccc(NC(=O)CCCS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000010218587 206375738 /nfs/dbraw/zinc/37/57/38/206375738.db2.gz QGYKMYHXLISUTB-UHFFFAOYSA-N 0 0 392.433 3.104 50 5 GGBARN CCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001401059 206378992 /nfs/dbraw/zinc/37/89/92/206378992.db2.gz SEHSUMOUWUIOQG-UHFFFAOYSA-N 0 0 383.809 3.399 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001467352 206382989 /nfs/dbraw/zinc/38/29/89/206382989.db2.gz FADNSWIRSAZJLU-SFHVURJKSA-N 0 0 390.403 3.422 50 5 GGBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 ZINC000001457822 206383368 /nfs/dbraw/zinc/38/33/68/206383368.db2.gz GAQXBXLUKRCUHM-IBGZPJMESA-N 0 0 393.443 3.032 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001467354 206383465 /nfs/dbraw/zinc/38/34/65/206383465.db2.gz DLJRGJCMTTVXLO-SFHVURJKSA-N 0 0 390.403 3.422 50 5 GGBARN COc1cc([N+](=O)[O-])cc2c1O[C@]1(C=C2)N(CCO)c2ccccc2C1(C)C ZINC000001509807 206384262 /nfs/dbraw/zinc/38/42/62/206384262.db2.gz UMRWUJOGRLVXTK-NRFANRHFSA-N 0 0 382.416 3.495 50 5 GGBARN COc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(CCO)c2ccccc2C1(C)C ZINC000001509808 206384411 /nfs/dbraw/zinc/38/44/11/206384411.db2.gz UMRWUJOGRLVXTK-OAQYLSRUSA-N 0 0 382.416 3.495 50 5 GGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O ZINC000001163896 206362386 /nfs/dbraw/zinc/36/23/86/206362386.db2.gz YHEVSEIFWCMQDU-UHFFFAOYSA-N 0 0 397.387 3.250 50 5 GGBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000001164419 206362924 /nfs/dbraw/zinc/36/29/24/206362924.db2.gz ZTIDPVHATSMZAC-UHFFFAOYSA-N 0 0 389.433 3.022 50 5 GGBARN COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000001183453 206363596 /nfs/dbraw/zinc/36/35/96/206363596.db2.gz 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/nfs/dbraw/zinc/31/33/95/209313395.db2.gz OSGHZSYTAFFZCF-UHFFFAOYSA-N 0 0 389.358 3.038 50 5 GGBARN COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000001172644 209310296 /nfs/dbraw/zinc/31/02/96/209310296.db2.gz XVXNRCSYFQRERA-UHFFFAOYSA-N 0 0 391.811 3.346 50 5 GGBARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000001168750 209309789 /nfs/dbraw/zinc/30/97/89/209309789.db2.gz IUYBHPNUCMTLDS-QGZVFWFLSA-N 0 0 385.376 3.354 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000001154367 209307587 /nfs/dbraw/zinc/30/75/87/209307587.db2.gz XDWZBVOUNLOZSA-GOSISDBHSA-N 0 0 380.404 3.478 50 5 GGBARN O=C(Cc1ccc(Br)cc1)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001150211 209306290 /nfs/dbraw/zinc/30/62/90/209306290.db2.gz KCEXRWJOSIGKPK-UHFFFAOYSA-N 0 0 378.178 3.326 50 5 GGBARN O=C(Nc1ccccc1C(=O)N1CCCC[C@H]1CCO)c1cccc([N+](=O)[O-])c1 ZINC000001141244 209304558 /nfs/dbraw/zinc/30/45/58/209304558.db2.gz LFJUIRFBLHOUHG-INIZCTEOSA-N 0 0 397.431 3.224 50 5 GGBARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001136180 209304963 /nfs/dbraw/zinc/30/49/63/209304963.db2.gz UHWIUFPDIVBHKB-UHFFFAOYSA-N 0 0 394.767 3.304 50 5 GGBARN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nn12 ZINC000001116136 209302213 /nfs/dbraw/zinc/30/22/13/209302213.db2.gz BFTRMWNLJCYEAP-UHFFFAOYSA-N 0 0 380.389 3.322 50 5 GGBARN C[C@@H](O)Cc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000001124437 209303580 /nfs/dbraw/zinc/30/35/80/209303580.db2.gz NNVBARCSKGYLDE-CYBMUJFWSA-N 0 0 398.444 3.074 50 5 GGBARN Cc1cc(I)cnc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001108945 209301597 /nfs/dbraw/zinc/30/15/97/209301597.db2.gz VSSVMVUXPANOCP-UHFFFAOYSA-N 0 0 383.145 3.155 50 5 GGBARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000001105504 209301229 /nfs/dbraw/zinc/30/12/29/209301229.db2.gz JQYWPOLOFSMKST-INIZCTEOSA-N 0 0 388.330 3.140 50 5 GGBARN O=C(c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)N1CCCCCC1 ZINC000001111759 209301142 /nfs/dbraw/zinc/30/11/42/209301142.db2.gz MCURHHAYVUASTF-UHFFFAOYSA-N 0 0 393.399 3.412 50 5 GGBARN CNC(=O)CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000001091786 209299873 /nfs/dbraw/zinc/29/98/73/209299873.db2.gz VHMTYVUXACQEBL-OAQYLSRUSA-N 0 0 379.416 3.241 50 5 GGBARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000001105503 209300684 /nfs/dbraw/zinc/30/06/84/209300684.db2.gz JQYWPOLOFSMKST-MRXNPFEDSA-N 0 0 388.330 3.140 50 5 GGBARN Cc1ccc2c(c1)C(C)(C)[C@@]1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CC(N)=O ZINC000001069655 209296445 /nfs/dbraw/zinc/29/64/45/209296445.db2.gz VJZRLAWGXDMHRR-NRFANRHFSA-N 0 0 379.416 3.288 50 5 GGBARN Cc1ccc(N([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C ZINC000001070129 209296703 /nfs/dbraw/zinc/29/67/03/209296703.db2.gz KJVYQIWEXFGULX-AWEZNQCLSA-N 0 0 391.449 3.005 50 5 GGBARN Cc1ccc(N([C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000001061735 209295818 /nfs/dbraw/zinc/29/58/18/209295818.db2.gz JACWLMBWVUWFIR-CQSZACIVSA-N 0 0 391.449 3.005 50 5 GGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1N1CCOCC1 ZINC000001065248 209295562 /nfs/dbraw/zinc/29/55/62/209295562.db2.gz JQLFYXGZIXZKCU-UHFFFAOYSA-N 0 0 391.811 3.102 50 5 GGBARN O=C(NC(=S)NCc1cccnc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001050467 209294048 /nfs/dbraw/zinc/29/40/48/209294048.db2.gz HIXMUERZIJQIMV-UHFFFAOYSA-N 0 0 382.401 3.054 50 5 GGBARN CCOc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000000995095 209287967 /nfs/dbraw/zinc/28/79/67/209287967.db2.gz IRKUYQXRVRPUOQ-ZHACJKMWSA-N 0 0 381.432 3.356 50 5 GGBARN Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001000187 209287868 /nfs/dbraw/zinc/28/78/68/209287868.db2.gz OCNRYXYRPPBGCX-UHFFFAOYSA-N 0 0 383.433 3.045 50 5 GGBARN Cc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1 ZINC000001002145 209287653 /nfs/dbraw/zinc/28/76/53/209287653.db2.gz RFWYRKRQZNEKPN-UHFFFAOYSA-N 0 0 395.371 3.426 50 5 GGBARN CCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000000988730 209286331 /nfs/dbraw/zinc/28/63/31/209286331.db2.gz UWODODOXWYRTLP-HNNXBMFYSA-N 0 0 380.356 3.121 50 5 GGBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1 ZINC000000980315 209285459 /nfs/dbraw/zinc/28/54/59/209285459.db2.gz GHFIAFIQXNCCDC-UHFFFAOYSA-N 0 0 389.452 3.316 50 5 GGBARN Cc1cc(C)nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000000950632 209283846 /nfs/dbraw/zinc/28/38/46/209283846.db2.gz ZCFJYEWCSVXNAQ-UHFFFAOYSA-N 0 0 393.368 3.446 50 5 GGBARN COC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000000947099 209282035 /nfs/dbraw/zinc/28/20/35/209282035.db2.gz NFZXIRLIJWGGRK-UHFFFAOYSA-N 0 0 390.417 3.339 50 5 GGBARN COc1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1Cl ZINC000000881992 209276643 /nfs/dbraw/zinc/27/66/43/209276643.db2.gz AWFCCZIMSZZMEL-UHFFFAOYSA-N 0 0 395.824 3.392 50 5 GGBARN O=C(c1ccccc1)N1NC(C(F)(F)F)=C[C@@]1(O)c1cccc([N+](=O)[O-])c1 ZINC000000885730 209276420 /nfs/dbraw/zinc/27/64/20/209276420.db2.gz AHXWQVZYAHIUAF-MRXNPFEDSA-N 0 0 379.294 3.204 50 5 GGBARN COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000862505 209273498 /nfs/dbraw/zinc/27/34/98/209273498.db2.gz WLUBFPVTOTYMBD-QGZVFWFLSA-N 0 0 398.444 3.035 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C ZINC000000844372 209272278 /nfs/dbraw/zinc/27/22/78/209272278.db2.gz RRUGAFGQPVOUFN-LJQANCHMSA-N 0 0 395.415 3.351 50 5 GGBARN Cc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000845695 209271585 /nfs/dbraw/zinc/27/15/85/209271585.db2.gz QODHZTSIVZRQRQ-QGZVFWFLSA-N 0 0 382.445 3.335 50 5 GGBARN COC(=O)c1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc(C(=O)OC)c1 ZINC000000834097 209270387 /nfs/dbraw/zinc/27/03/87/209270387.db2.gz XTDOJUAIZZCZJS-UHFFFAOYSA-N 0 0 392.751 3.074 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C ZINC000000831858 209270435 /nfs/dbraw/zinc/27/04/35/209270435.db2.gz BIJFKIAHWPDKMW-GOSISDBHSA-N 0 0 381.388 3.308 50 5 GGBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000000834095 209270265 /nfs/dbraw/zinc/27/02/65/209270265.db2.gz GNCJDFIOIYUCNS-UHFFFAOYSA-N 0 0 392.751 3.074 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C ZINC000000817960 209269521 /nfs/dbraw/zinc/26/95/21/209269521.db2.gz LCWPLSIEHXWGNW-GOSISDBHSA-N 0 0 381.388 3.308 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C ZINC000000817961 209269248 /nfs/dbraw/zinc/26/92/48/209269248.db2.gz LCWPLSIEHXWGNW-SFHVURJKSA-N 0 0 381.388 3.308 50 5 GGBARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000009359155 209268036 /nfs/dbraw/zinc/26/80/36/209268036.db2.gz LHHKVCMLXKQVKK-HXUWFJFHSA-N 0 0 376.372 3.316 50 5 GGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cnc2ccccc2c1 ZINC000000797415 209266781 /nfs/dbraw/zinc/26/67/81/209266781.db2.gz KKYPPAKDTNGTDA-UHFFFAOYSA-N 0 0 390.197 3.049 50 5 GGBARN CCOc1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O ZINC000000789080 209265301 /nfs/dbraw/zinc/26/53/01/209265301.db2.gz GMFSOPFBGNYWJU-UHFFFAOYSA-N 0 0 384.344 3.361 50 5 GGBARN Cc1cccc(C)c1N1CCc2cnn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c21 ZINC000000754411 209263423 /nfs/dbraw/zinc/26/34/23/209263423.db2.gz ZIGPDTRQLCCHTF-UHFFFAOYSA-N 0 0 398.444 3.339 50 5 GGBARN CC(C)OC(=O)Oc1c(Br)cc2oc(=O)sc2c1[N+](=O)[O-] ZINC000000713448 209261446 /nfs/dbraw/zinc/26/14/46/209261446.db2.gz LDFXQRCJDRRMSI-UHFFFAOYSA-N 0 0 378.156 3.449 50 5 GGBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000000672193 209257686 /nfs/dbraw/zinc/25/76/86/209257686.db2.gz RZZTZTRPVLYQLA-UHFFFAOYSA-N 0 0 389.433 3.022 50 5 GGBARN COc1ccc(CCN2C(=O)CS[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC ZINC000000647179 209255586 /nfs/dbraw/zinc/25/55/86/209255586.db2.gz BKQWZTUDYJJDNF-LJQANCHMSA-N 0 0 388.445 3.429 50 5 GGBARN Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1[nH]nc([N+](=O)[O-])c1Cl ZINC000000653369 209254839 /nfs/dbraw/zinc/25/48/39/209254839.db2.gz HINSVFMSVXDUTK-UHFFFAOYSA-N 0 0 392.778 3.224 50 5 GGBARN COC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(OC)c(OC)c1c3=O ZINC000006624617 209232980 /nfs/dbraw/zinc/23/29/80/209232980.db2.gz QMOOGRLOGHKXIR-UHFFFAOYSA-N 0 0 388.379 3.396 50 5 biogenic GGBARN COc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)cc1OC ZINC000000827314 209227180 /nfs/dbraw/zinc/22/71/80/209227180.db2.gz XQPQWSWMFAWHOX-UHFFFAOYSA-N 0 0 391.383 3.379 50 5 biogenic GGBARN CN(CCO)c1nc(/C=C/c2ccccc2)c([N+](=O)[O-])c(NCc2ccco2)n1 ZINC000072238766 209218359 /nfs/dbraw/zinc/21/83/59/209218359.db2.gz PJEDXYKHWXOKSP-MDZDMXLPSA-N 0 0 395.419 3.189 50 5 GGBARN COc1ccc(C(=O)NC(=S)Nc2cccc3ncccc32)cc1[N+](=O)[O-] ZINC000001065386 211609344 /nfs/dbraw/zinc/60/93/44/211609344.db2.gz UUVXDNLYZNQPQY-UHFFFAOYSA-N 0 0 382.401 3.278 50 5 GGBARN Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1[N+](=O)[O-] ZINC000008983819 211602515 /nfs/dbraw/zinc/60/25/15/211602515.db2.gz GYXCVRHQHDCDCZ-ZDUSSCGKSA-N 0 0 387.823 3.340 50 5 GGBARN Cc1c(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cccc1[N+](=O)[O-] ZINC000004377285 211541937 /nfs/dbraw/zinc/54/19/37/211541937.db2.gz YKYQOPGVWFYDHT-UHFFFAOYSA-N 0 0 399.384 3.158 50 5 GGBARN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1 ZINC000004377283 211541460 /nfs/dbraw/zinc/54/14/60/211541460.db2.gz UMKSGEWGYQSSMF-UHFFFAOYSA-N 0 0 399.384 3.158 50 5 GGBARN Cc1cccc(-n2ncc3c2ncn(Cc2cccc([N+](=O)[O-])c2)c3=O)c1C ZINC000004479226 211544176 /nfs/dbraw/zinc/54/41/76/211544176.db2.gz JZYWAINNTCDHQZ-UHFFFAOYSA-N 0 0 375.388 3.156 50 5 GGBARN CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(OC)c(OC)c1 ZINC000004176840 211535609 /nfs/dbraw/zinc/53/56/09/211535609.db2.gz ZCLZGOYLKVOJSX-UHFFFAOYSA-N 0 0 380.378 3.103 50 5 GGBARN C[C@@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 ZINC000004120123 211530730 /nfs/dbraw/zinc/53/07/30/211530730.db2.gz UVVGGRDIGQYVHR-CQSZACIVSA-N 0 0 385.445 3.494 50 5 GGBARN CC(C)(C)NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000002776266 211517932 /nfs/dbraw/zinc/51/79/32/211517932.db2.gz OWOBBUZZWZHGCE-UHFFFAOYSA-N 0 0 381.230 3.130 50 5 GGBARN COc1cccc([C@H]2C[C@@H](c3cccc([N+](=O)[O-])c3)Nc3ncnn32)c1OC ZINC000002914034 211517580 /nfs/dbraw/zinc/51/75/80/211517580.db2.gz XJMGABAWHPNIEG-JKSUJKDBSA-N 0 0 381.392 3.350 50 5 GGBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1 ZINC000002711443 211515869 /nfs/dbraw/zinc/51/58/69/211515869.db2.gz QRTYVORWACJHMY-UHFFFAOYSA-N 0 0 395.437 3.028 50 5 GGBARN O=C(CCc1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000000871870 211491875 /nfs/dbraw/zinc/49/18/75/211491875.db2.gz AGUDJCOGXVPHKZ-UHFFFAOYSA-N 0 0 396.472 3.486 50 5 GGBARN CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(OC(=O)c3cccc([N+](=O)[O-])c3C)=C[C@@H]12 ZINC000170591620 211488345 /nfs/dbraw/zinc/48/83/45/211488345.db2.gz ZVIFKQHEDHBMBB-SJLPKXTDSA-N 0 0 398.415 3.281 50 5 GGBARN O=[N+]([O-])c1ccc(C2=NNC(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=CS2)cc1 ZINC000104153381 211431749 /nfs/dbraw/zinc/43/17/49/211431749.db2.gz 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O=c1c2ccccc2nc2c(-c3nc(-c4ccc5c(c4)OCO5)no3)cccn12 ZINC000021730380 1399404290 /nfs/dbraw/zinc/40/42/90/1399404290.db2.gz DMGQHQHAVPUXHX-UHFFFAOYSA-N 0 0 384.351 3.293 50 5 GGBARN COc1ccc(-c2nsc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000027794525 1400093867 /nfs/dbraw/zinc/09/38/67/1400093867.db2.gz DTIZXMOTCWBYGU-UHFFFAOYSA-N 0 0 386.389 3.383 50 5 GGBARN CCc1nnc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)s1 ZINC000022135487 529769457 /nfs/dbraw/zinc/76/94/57/529769457.db2.gz PIPLJYHOHIQLLG-UHFFFAOYSA-N 0 0 381.464 3.349 50 5 GGBARN CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)nc2c3ccccc3oc(=O)c12 ZINC000226757601 222707488 /nfs/dbraw/zinc/70/74/88/222707488.db2.gz NLENIRFPAVTEKJ-UHFFFAOYSA-N 0 0 375.340 3.090 50 5 GGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000001891993 212259453 /nfs/dbraw/zinc/25/94/53/212259453.db2.gz YHVLTGFJCDGCAC-UHFFFAOYSA-N 0 0 389.414 3.136 50 5 GGBARN O=[N+]([O-])c1ccc(Sc2nnc(Sc3ccc([N+](=O)[O-])cn3)s2)nc1 ZINC000001870338 212259002 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CC(C)(C)OC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000004958076 204095917 /nfs/dbraw/zinc/09/59/17/204095917.db2.gz OQALHETVXZLCLL-UHFFFAOYSA-N 0 0 392.433 3.132 50 5 GGBARN O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCO ZINC000004982051 204100352 /nfs/dbraw/zinc/10/03/52/204100352.db2.gz AIGMBDJCESQVEW-UHFFFAOYSA-N 0 0 394.771 3.203 50 5 GGBARN CCOc1ccc2c(c1)S[C@@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N2 ZINC000005013469 204102165 /nfs/dbraw/zinc/10/21/65/204102165.db2.gz XFFAQIDOTSXFIM-INIZCTEOSA-N 0 0 387.417 3.435 50 5 GGBARN COc1ccc(Nc2nc(N(C)Cc3ccccc3)nc(N)c2[N+](=O)[O-])cc1 ZINC000005053675 204106765 /nfs/dbraw/zinc/10/67/65/204106765.db2.gz NRTTWLNGRLTDAK-UHFFFAOYSA-N 0 0 380.408 3.356 50 5 GGBARN COC(=O)Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O ZINC000005063021 204109018 /nfs/dbraw/zinc/10/90/18/204109018.db2.gz QVHSHWFFASTYDI-UHFFFAOYSA-N 0 0 383.356 3.304 50 5 GGBARN CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000005870525 204154851 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CCn1c(SCC(=O)Nc2ncc([N+](=O)[O-])s2)nnc1-c1ccccc1 ZINC000008990777 204295648 /nfs/dbraw/zinc/29/56/48/204295648.db2.gz KANSUTHQPPKUJW-UHFFFAOYSA-N 0 0 390.450 3.061 50 5 GGBARN Cc1ccc(OCC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000008187964 204265633 /nfs/dbraw/zinc/26/56/33/204265633.db2.gz JYAWDMDVYHYFNQ-UHFFFAOYSA-N 0 0 385.420 3.449 50 5 GGBARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c([N+](=O)[O-])c1 ZINC000008264963 204268566 /nfs/dbraw/zinc/26/85/66/204268566.db2.gz CMZNMEFEOHDAEL-CQSZACIVSA-N 0 0 383.404 3.212 50 5 GGBARN Cc1c(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000008479188 204277776 /nfs/dbraw/zinc/27/77/76/204277776.db2.gz LWUBUTIAIVHCES-UHFFFAOYSA-N 0 0 391.449 3.088 50 5 GGBARN COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccccc3)n2)c1 ZINC000009281627 204306282 /nfs/dbraw/zinc/30/62/82/204306282.db2.gz TZNTWTQEQBUZJG-UHFFFAOYSA-N 0 0 382.380 3.471 50 5 GGBARN O=C(c1ccco1)n1nc(-c2ccco2)nc1NCc1cccc([N+](=O)[O-])c1 ZINC000009667704 204318910 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CNc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102095839 205628950 /nfs/dbraw/zinc/62/89/50/205628950.db2.gz GMGNBFTYHCMDMJ-UHFFFAOYSA-N 0 0 375.297 3.014 50 5 GGBARN C[C@H](SC1=NCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000002711469 205720112 /nfs/dbraw/zinc/72/01/12/205720112.db2.gz IMIKVQRVBAMTCF-ZDUSSCGKSA-N 0 0 391.474 3.450 50 5 GGBARN COc1cc([N+](=O)[O-])cc2cc(C(=O)Oc3cccc4cccnc43)c(=O)oc21 ZINC000002710264 205720857 /nfs/dbraw/zinc/72/08/57/205720857.db2.gz WPLNKVRCPVVUCI-UHFFFAOYSA-N 0 0 392.323 3.477 50 5 GGBARN Cc1cccc(-n2ncc3c2ncn(Cc2ccc([N+](=O)[O-])cc2)c3=O)c1C ZINC000004479219 205746222 /nfs/dbraw/zinc/74/62/22/205746222.db2.gz UDFSPTFCGOLNIH-UHFFFAOYSA-N 0 0 375.388 3.156 50 5 GGBARN O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004790405 205752174 /nfs/dbraw/zinc/75/21/74/205752174.db2.gz GAIKQCNIAFHWTR-UHFFFAOYSA-N 0 0 399.388 3.420 50 5 GGBARN CCn1c2c(s/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1)c(OC)ccc2OC ZINC000100908623 205805762 /nfs/dbraw/zinc/80/57/62/205805762.db2.gz DXWJMZLWBRPZNK-HNENSFHCSA-N 0 0 387.417 3.389 50 5 GGBARN O=C1[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)C2=C(O)N1c1ccc2ccccc2c1 ZINC000103537920 205815666 /nfs/dbraw/zinc/81/56/66/205815666.db2.gz PYDDQXICUXKDFK-IEBWSBKVSA-N 0 0 387.351 3.041 50 5 GGBARN Cc1c(CC(=O)OCCOc2cncc(Br)c2)cccc1[N+](=O)[O-] ZINC000170617313 205854128 /nfs/dbraw/zinc/85/41/28/205854128.db2.gz IBSSDYRWHJNMSY-UHFFFAOYSA-N 0 0 395.209 3.225 50 5 GGBARN COc1ccc(-n2ccn3c(-c4ccc([N+](=O)[O-])cc4)nnc3c2=O)cc1Cl ZINC000225534454 206055332 /nfs/dbraw/zinc/05/53/32/206055332.db2.gz WSPXBMDERRCYEG-UHFFFAOYSA-N 0 0 397.778 3.117 50 5 GGBARN CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226986499 206099642 /nfs/dbraw/zinc/09/96/42/206099642.db2.gz RKROBLKADFNWMV-CEXWTWQISA-N 0 0 395.415 3.463 50 5 GGBARN Nc1nc2oc3ccc(Cl)cc3c(=O)c2cc1-c1nc2ccccc2c(=O)[nH]1 ZINC000094986180 206111946 /nfs/dbraw/zinc/11/19/46/206111946.db2.gz CYEYYEVJJWXDCO-UHFFFAOYSA-N 0 0 390.786 3.480 50 5 GGBARN CCOc1ccc(-c2cn(CC(=O)c3cccc([N+](=O)[O-])c3)c(=N)n2C)cc1 ZINC000334157658 206195693 /nfs/dbraw/zinc/19/56/93/206195693.db2.gz ZERKKMUDKFXBEG-UHFFFAOYSA-N 0 0 380.404 3.163 50 5 GGBARN COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000004306105 220703026 /nfs/dbraw/zinc/70/30/26/220703026.db2.gz XZIQWIUMRKQKKU-UHFFFAOYSA-N 0 0 382.380 3.471 50 5 GGBARN O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1 ZINC000014944046 221319459 /nfs/dbraw/zinc/31/94/59/221319459.db2.gz KUZCHZKKNIWBBN-UHFFFAOYSA-N 0 0 382.401 3.076 50 5 GGBARN O=C1c2cccc3c(NCCCO)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1 ZINC000095470811 136179352 /nfs/dbraw/zinc/17/93/52/136179352.db2.gz RTWLVRKUAWBVLZ-UHFFFAOYSA-N 0 0 391.383 3.343 50 5 GGBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(O)c1 ZINC000095470913 136179355 /nfs/dbraw/zinc/17/93/55/136179355.db2.gz ZOPFEMCXEPYZFQ-UHFFFAOYSA-N 0 0 379.284 3.162 50 5 GGBARN Cc1ccccc1N1C(=O)c2cccc3c(NCCO)c([N+](=O)[O-])cc(c23)C1=O ZINC000095471014 136179395 /nfs/dbraw/zinc/17/93/95/136179395.db2.gz LZEPZEFRHASHMT-UHFFFAOYSA-N 0 0 391.383 3.261 50 5 GGBARN CC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000000822795 519759427 /nfs/dbraw/zinc/75/94/27/519759427.db2.gz VBSBLNFVVXXVQZ-UHFFFAOYSA-N 0 0 376.324 3.474 50 5 GGBARN COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1 ZINC000059846822 536814182 /nfs/dbraw/zinc/81/41/82/536814182.db2.gz GECZCJFICUIMSI-UHFFFAOYSA-N 0 0 383.448 3.320 50 5 GGBARN O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br ZINC000000680948 564179914 /nfs/dbraw/zinc/17/99/14/564179914.db2.gz TZWOUZJJQYAOMZ-UHFFFAOYSA-N 0 0 380.223 3.484 50 5 GGBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000000705252 564180248 /nfs/dbraw/zinc/18/02/48/564180248.db2.gz SGNBBAOORGZOHW-INIZCTEOSA-N 0 0 380.447 3.040 50 5 GGBARN O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccc(I)cc12 ZINC000001059937 564182717 /nfs/dbraw/zinc/18/27/17/564182717.db2.gz NQYXUFPVEJXSCU-UHFFFAOYSA-N 0 0 394.124 3.368 50 5 GGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1I ZINC000001157877 564183749 /nfs/dbraw/zinc/18/37/49/564183749.db2.gz KOAZGKXQSAPJNH-UHFFFAOYSA-N 0 0 398.156 3.217 50 5 GGBARN O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001173205 564184377 /nfs/dbraw/zinc/18/43/77/564184377.db2.gz YMVFEJQQGLDINY-UHFFFAOYSA-N 0 0 378.178 3.326 50 5 GGBARN Cc1ccc(OS(=O)(=O)[C@@H](c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1 ZINC000002181555 564186238 /nfs/dbraw/zinc/18/62/38/564186238.db2.gz MERGSBANKBIQNR-AWEZNQCLSA-N 0 0 375.324 3.454 50 5 GGBARN C[C@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1(Br)Br ZINC000001830791 564186475 /nfs/dbraw/zinc/18/64/75/564186475.db2.gz GAXOVOFXMMIZDI-SNVBAGLBSA-N 0 0 378.020 3.429 50 5 GGBARN Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)N1CCCc2ccccc21 ZINC000002884315 564191716 /nfs/dbraw/zinc/19/17/16/564191716.db2.gz LLKGMVMTRNLTOL-NSHDSACASA-N 0 0 393.241 3.403 50 5 GGBARN Cc1cc(OC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1 ZINC000004248372 564201899 /nfs/dbraw/zinc/20/18/99/564201899.db2.gz XBKMJMVFQUEYLS-UHFFFAOYSA-N 0 0 387.573 3.227 50 5 GGBARN O=C(Cn1nc([N+](=O)[O-])nc1Br)c1ccc(Cl)cc1Cl ZINC000004776426 564206640 /nfs/dbraw/zinc/20/66/40/564206640.db2.gz KPAOVEPSLPCBKM-UHFFFAOYSA-N 0 0 379.985 3.139 50 5 GGBARN CNC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCC2 ZINC000005055719 564211809 /nfs/dbraw/zinc/21/18/09/564211809.db2.gz NGJRJWILGPGLHT-UHFFFAOYSA-N 0 0 379.825 3.410 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(I)cc1 ZINC000005092138 564212781 /nfs/dbraw/zinc/21/27/81/564212781.db2.gz PIBIVZVTSZNGNC-UHFFFAOYSA-N 0 0 398.156 3.460 50 5 GGBARN O=[N+]([O-])c1cc(S(=O)(=O)NCCc2c[nH]c3ccccc23)ccc1Cl ZINC000005776853 564218707 /nfs/dbraw/zinc/21/87/07/564218707.db2.gz LRWMJBZYKUZIPO-UHFFFAOYSA-N 0 0 379.825 3.251 50 5 GGBARN C[C@@H](SC1=NCCS1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000009404366 564252901 /nfs/dbraw/zinc/25/29/01/564252901.db2.gz IFCCUDPCSGDRIN-MRVPVSSYSA-N 0 0 395.491 3.276 50 5 GGBARN O=[N+]([O-])c1ccccc1SN[C@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000025665953 564340702 /nfs/dbraw/zinc/34/07/02/564340702.db2.gz DPQLJOILMUPKCS-LLVKDONJSA-N 0 0 386.688 3.220 50 5 GGBARN Cc1ccc(-c2c3c(c4c(C)nc5ccccc5n42)n(C)c(=O)n(C)c3=O)cc1 ZINC000001131346 570245568 /nfs/dbraw/zinc/24/55/68/570245568.db2.gz WFOFCXNWTLURQC-UHFFFAOYSA-N 0 0 384.439 3.322 50 5 GGBARN CC[C@H](C)n1c(=N)c(C(=O)NC2CCCC2)cc2c1nc1c(C)cccn1c2=O ZINC000100662743 570274343 /nfs/dbraw/zinc/27/43/43/570274343.db2.gz SPBXHVJEXRAAKM-AWEZNQCLSA-N 0 0 393.491 3.080 50 5 GGBARN CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 ZINC000000653446 570280866 /nfs/dbraw/zinc/28/08/66/570280866.db2.gz VCYXSSAJSTYJHV-UHFFFAOYSA-N 0 0 386.387 3.064 50 5 GGBARN COC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000000672953 570288614 /nfs/dbraw/zinc/28/86/14/570288614.db2.gz NHIAQRNQVINIGK-UHFFFAOYSA-N 0 0 376.390 3.193 50 5 GGBARN O=c1c2c(nc3c4ccccc4c(NCCCO)nn13)sc1c2CCCC1 ZINC000002679228 570294910 /nfs/dbraw/zinc/29/49/10/570294910.db2.gz UJIFQSUZSURNNF-UHFFFAOYSA-N 0 0 380.473 3.131 50 5 GGBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC000000705272 570296371 /nfs/dbraw/zinc/29/63/71/570296371.db2.gz OJXKSEJUSGPALG-KRWDZBQOSA-N 0 0 394.474 3.348 50 5 in-vitro GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000000725468 570303914 /nfs/dbraw/zinc/30/39/14/570303914.db2.gz SQFNJQLVCPDVIA-GOSISDBHSA-N 0 0 381.388 3.009 50 5 GGBARN O=C(NC(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000000721818 570303930 /nfs/dbraw/zinc/30/39/30/570303930.db2.gz RJMSDFUMRVEWOY-UHFFFAOYSA-N 0 0 375.384 3.453 50 5 GGBARN O=C(CN1NC(C(F)(F)F)=C[C@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000000724202 570304058 /nfs/dbraw/zinc/30/40/58/570304058.db2.gz YDRINQAECFDOGY-KRWDZBQOSA-N 0 0 393.321 3.247 50 5 GGBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C ZINC000000792945 570331088 /nfs/dbraw/zinc/33/10/88/570331088.db2.gz GUKLNNOASPYBFV-SFHVURJKSA-N 0 0 381.388 3.308 50 5 GGBARN CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000100495866 570372409 /nfs/dbraw/zinc/37/24/09/570372409.db2.gz XBEZJXZCKPJBDH-UHFFFAOYSA-N 0 0 376.281 3.062 50 5 GGBARN COC(=O)c1cc(NC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc(C(=O)OC)c1 ZINC000001738497 570375924 /nfs/dbraw/zinc/37/59/24/570375924.db2.gz URHZJQKNWLJUSW-UHFFFAOYSA-N 0 0 387.348 3.120 50 5 GGBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1 ZINC000006348406 570394905 /nfs/dbraw/zinc/39/49/05/570394905.db2.gz XSPDKVHZYCEOHS-INIZCTEOSA-N 0 0 386.408 3.165 50 5 GGBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1 ZINC000006348464 570394989 /nfs/dbraw/zinc/39/49/89/570394989.db2.gz DEEHYFFJKSZJAA-MRXNPFEDSA-N 0 0 386.408 3.165 50 5 GGBARN CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000005050943 570406684 /nfs/dbraw/zinc/40/66/84/570406684.db2.gz SBJOPGUKONDVOI-UHFFFAOYSA-N 0 0 398.448 3.177 50 5 GGBARN O=C1C[C@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)C(=O)N1c1ccc(Cl)cc1 ZINC000005067384 570410285 /nfs/dbraw/zinc/41/02/85/570410285.db2.gz KKGJWZRXXXEXDJ-GOSISDBHSA-N 0 0 385.763 3.075 50 5 GGBARN O=C1C[C@@]2(CC(c3ccc([N+](=O)[O-])cc3)=NO2)C(=O)N1c1ccc(Cl)cc1 ZINC000005067261 570410294 /nfs/dbraw/zinc/41/02/94/570410294.db2.gz UVUQKZDKQFBQER-SFHVURJKSA-N 0 0 385.763 3.075 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C ZINC000000844343 570431415 /nfs/dbraw/zinc/43/14/15/570431415.db2.gz AUHPIPVKWRRTAY-IBGZPJMESA-N 0 0 395.415 3.351 50 5 GGBARN O=C(c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000000844883 570432581 /nfs/dbraw/zinc/43/25/81/570432581.db2.gz DKCYVCFUFZBAOZ-UHFFFAOYSA-N 0 0 388.335 3.332 50 5 GGBARN Cc1nnc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)s1 ZINC000001824226 570436408 /nfs/dbraw/zinc/43/64/08/570436408.db2.gz UVFIWLXIMDVBBA-UHFFFAOYSA-N 0 0 382.357 3.348 50 5 GGBARN CCOC(=O)N=[S@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-] ZINC000100812396 570449674 /nfs/dbraw/zinc/44/96/74/570449674.db2.gz NXTAREKTBZLSCB-HHHXNRCGSA-N 0 0 395.349 3.480 50 5 GGBARN CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000006624430 570455487 /nfs/dbraw/zinc/45/54/87/570455487.db2.gz SKSMVBFCDHXKCX-UHFFFAOYSA-N 0 0 385.423 3.497 50 5 biogenic GGBARN Cc1cccc2sc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc21 ZINC000005181486 570495926 /nfs/dbraw/zinc/49/59/26/570495926.db2.gz RCPFQQWFFDHZEP-UHFFFAOYSA-N 0 0 382.445 3.475 50 5 GGBARN O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002060580 570501658 /nfs/dbraw/zinc/50/16/58/570501658.db2.gz IUZMYHGFGQBERI-CQSZACIVSA-N 0 0 383.282 3.406 50 5 GGBARN CCS(=O)(=O)c1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000005241708 570525560 /nfs/dbraw/zinc/52/55/60/570525560.db2.gz PWZJRLGVKBKLQS-UHFFFAOYSA-N 0 0 391.430 3.250 50 5 GGBARN CCCC[C@@H](CC)C[NH2+][C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-] ZINC000005258394 570527874 /nfs/dbraw/zinc/52/78/74/570527874.db2.gz LZVKCQWEOXLAKJ-RHSMWYFYSA-N 0 0 379.457 3.491 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 ZINC000000847279 570661763 /nfs/dbraw/zinc/66/17/63/570661763.db2.gz UKAQQSAQPFVDPS-SFHVURJKSA-N 0 0 381.388 3.009 50 5 GGBARN CC(C)c1ccccc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000850458 570662347 /nfs/dbraw/zinc/66/23/47/570662347.db2.gz ANJHLZFOYWUCJE-UHFFFAOYSA-N 0 0 381.388 3.343 50 5 GGBARN COc1cc2sc(=NC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2c2cccnc12 ZINC000013724965 570671631 /nfs/dbraw/zinc/67/16/31/570671631.db2.gz CSOZODDIWMJZRV-UHFFFAOYSA-N 0 0 380.385 3.436 50 5 GGBARN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1 ZINC000004377278 570722844 /nfs/dbraw/zinc/72/28/44/570722844.db2.gz IPLKFZWQKYAKAU-UHFFFAOYSA-N 0 0 399.384 3.158 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1 ZINC000000949453 570731657 /nfs/dbraw/zinc/73/16/57/570731657.db2.gz JHHYSYJYNHIJIY-KRWDZBQOSA-N 0 0 376.376 3.114 50 5 GGBARN CCOC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000950602 570737097 /nfs/dbraw/zinc/73/70/97/570737097.db2.gz TUERQQJYVAJYGW-GOSISDBHSA-N 0 0 391.387 3.176 50 5 GGBARN Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001058180 570748621 /nfs/dbraw/zinc/74/86/21/570748621.db2.gz VDAMECRWEWPQFC-UHFFFAOYSA-N 0 0 386.795 3.298 50 5 GGBARN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001073330 570749120 /nfs/dbraw/zinc/74/91/20/570749120.db2.gz MJLXVWODQHIBLF-KRWDZBQOSA-N 0 0 381.388 3.265 50 5 GGBARN Cc1ccc2c(c1)C(C)(C)[C@]1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CC(N)=O ZINC000001069652 570750257 /nfs/dbraw/zinc/75/02/57/570750257.db2.gz VJZRLAWGXDMHRR-OAQYLSRUSA-N 0 0 379.416 3.288 50 5 GGBARN C[C@H](NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000001126606 570753438 /nfs/dbraw/zinc/75/34/38/570753438.db2.gz MMJVDTHWMBMUTG-HNNXBMFYSA-N 0 0 381.432 3.324 50 5 GGBARN COc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)c([N+](=O)[O-])cc1OC ZINC000001113402 570753821 /nfs/dbraw/zinc/75/38/21/570753821.db2.gz BNZUAGKBMLKNPG-UHFFFAOYSA-N 0 0 380.426 3.304 50 5 GGBARN CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001121321 570754779 /nfs/dbraw/zinc/75/47/79/570754779.db2.gz WPAKJFBUDFBUKV-UHFFFAOYSA-N 0 0 386.433 3.316 50 5 GGBARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000001140777 570755069 /nfs/dbraw/zinc/75/50/69/570755069.db2.gz AQTSRWYAMQUSHJ-NSHDSACASA-N 0 0 388.376 3.141 50 5 GGBARN O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)NCc1cccnc1)c1cccs1 ZINC000001165505 570759711 /nfs/dbraw/zinc/75/97/11/570759711.db2.gz IOYFSHMYHLESLK-UHFFFAOYSA-N 0 0 382.401 3.234 50 5 GGBARN CC1=Nc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nn2[C@H](c2ccccc2)C1 ZINC000100838249 570776365 /nfs/dbraw/zinc/77/63/65/570776365.db2.gz KMRYRSRGMQBZBX-INIZCTEOSA-N 0 0 376.376 3.357 50 5 GGBARN CC1=Nc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nn2[C@@H](c2ccccc2)C1 ZINC000100838246 570776457 /nfs/dbraw/zinc/77/64/57/570776457.db2.gz KMRYRSRGMQBZBX-MRXNPFEDSA-N 0 0 376.376 3.357 50 5 GGBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1cccc(F)c1 ZINC000100872667 570777065 /nfs/dbraw/zinc/77/70/65/570777065.db2.gz XAIBOWXFLAAZPF-ZPHPHTNESA-N 0 0 375.381 3.138 50 5 GGBARN CCn1c2c(s/c1=N\C(=O)c1ccccc1[N+](=O)[O-])c(OC)ccc2OC ZINC000100909006 570779413 /nfs/dbraw/zinc/77/94/13/570779413.db2.gz LUCKVEKYHYEYOD-HNENSFHCSA-N 0 0 387.417 3.389 50 5 GGBARN COC(=O)Cn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100910573 570779775 /nfs/dbraw/zinc/77/97/75/570779775.db2.gz YBCZNMWPROFBMH-VXPUYCOJSA-N 0 0 399.428 3.142 50 5 GGBARN COC(=O)Cn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100910686 570779779 /nfs/dbraw/zinc/77/97/79/570779779.db2.gz UVWPWUSMYZEHOW-VXPUYCOJSA-N 0 0 399.428 3.142 50 5 GGBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(OC)c2)cc1[N+](=O)[O-] ZINC000001171160 570787011 /nfs/dbraw/zinc/78/70/11/570787011.db2.gz IIFIRATWEVKRLC-UHFFFAOYSA-N 0 0 375.406 3.129 50 5 GGBARN CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001172198 570787620 /nfs/dbraw/zinc/78/76/20/570787620.db2.gz CMZXPLHWUIKVDF-UHFFFAOYSA-N 0 0 376.752 3.246 50 5 GGBARN CCC[C@@H]1[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]2ON1c1ccccc1 ZINC000101054702 570788838 /nfs/dbraw/zinc/78/88/38/570788838.db2.gz SRVKUUHUJMQTIZ-SQNIBIBYSA-N 0 0 381.388 3.073 50 5 GGBARN CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001183963 570791340 /nfs/dbraw/zinc/79/13/40/570791340.db2.gz VLJQOOFPRXCDBD-UHFFFAOYSA-N 0 0 386.433 3.460 50 5 GGBARN CCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001186501 570791478 /nfs/dbraw/zinc/79/14/78/570791478.db2.gz YRDQLAJXDMEOED-UHFFFAOYSA-N 0 0 394.431 3.449 50 5 GGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000001206796 570793495 /nfs/dbraw/zinc/79/34/95/570793495.db2.gz 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GGBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000101344209 570820671 /nfs/dbraw/zinc/82/06/71/570820671.db2.gz DQEHAXPIEWNUFB-PKOBYXMFSA-N 0 0 387.351 3.041 50 5 GGBARN CN1CCN(c2nc3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3s2)CC1 ZINC000007512533 570863091 /nfs/dbraw/zinc/86/30/91/570863091.db2.gz RCRTZIIFDGZVRU-UHFFFAOYSA-N 0 0 398.444 3.176 50 5 GGBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccc(F)cc2)c1 ZINC000007573914 570915774 /nfs/dbraw/zinc/91/57/74/570915774.db2.gz BYZDILWDPKHKGJ-UHFFFAOYSA-N 0 0 385.326 3.335 50 5 GGBARN Cc1nn(Cc2ccccc2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000017076922 570926119 /nfs/dbraw/zinc/92/61/19/570926119.db2.gz ZJPYGBMYMCHHHM-UHFFFAOYSA-N 0 0 376.372 3.257 50 5 GGBARN O=C(NCC1N=NC(=S)N1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004059269 570926328 /nfs/dbraw/zinc/92/63/28/570926328.db2.gz JZRSXSGCOUCZDI-UHFFFAOYSA-N 0 0 389.824 3.048 50 5 GGBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000017086048 570926608 /nfs/dbraw/zinc/92/66/08/570926608.db2.gz ZVDYILPCOVPBGX-BCTVWOGZSA-N 0 0 387.417 3.364 50 5 GGBARN O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl ZINC000002078021 570927580 /nfs/dbraw/zinc/92/75/80/570927580.db2.gz CGICKIRTBKQXKY-UHFFFAOYSA-N 0 0 390.779 3.393 50 5 GGBARN CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCN1C(=O)c2ccccc2C1=O ZINC000001310680 570957363 /nfs/dbraw/zinc/95/73/63/570957363.db2.gz ZVTJUGBLLRKKSU-UHFFFAOYSA-N 0 0 377.356 3.117 50 5 GGBARN CC(=O)Oc1cc(OC(C)=O)c2c(c1)occ(Oc1ccc([N+](=O)[O-])cc1)c2=O ZINC000002132607 570961960 /nfs/dbraw/zinc/96/19/60/570961960.db2.gz OLZOYMMYCAOYHJ-UHFFFAOYSA-N 0 0 399.311 3.344 50 5 biogenic GGBARN COC(=O)C(Cc1cccc(Cl)c1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1 ZINC000001396281 570977564 /nfs/dbraw/zinc/97/75/64/570977564.db2.gz WCOGLSMUIOCGBF-UHFFFAOYSA-N 0 0 377.780 3.075 50 5 GGBARN COc1ccc([C@@H]2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000002187041 570993455 /nfs/dbraw/zinc/99/34/55/570993455.db2.gz KCMUVORUBFBSIM-KRWDZBQOSA-N 0 0 389.389 3.399 50 5 GGBARN COCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(F)cc1 ZINC000002200941 570999997 /nfs/dbraw/zinc/99/99/97/570999997.db2.gz IBEPHBBCNQAHLJ-UHFFFAOYSA-N 0 0 380.375 3.346 50 5 GGBARN COCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccccc1 ZINC000002206546 571004727 /nfs/dbraw/zinc/00/47/27/571004727.db2.gz STBCITZTVUIVEW-UHFFFAOYSA-N 0 0 392.411 3.215 50 5 GGBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(CC(C)C)c2=O ZINC000002247987 1398305506 /nfs/dbraw/zinc/30/55/06/1398305506.db2.gz AWMDOZRXNYWHAV-UHFFFAOYSA-N 0 0 379.464 3.295 50 5 GGBARN COCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C)cc2)c1=O ZINC000002307738 1398306947 /nfs/dbraw/zinc/30/69/47/1398306947.db2.gz MTAHVVVCHRMHMT-UHFFFAOYSA-N 0 0 385.427 3.238 50 5 GGBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002339454 1398308214 /nfs/dbraw/zinc/30/82/14/1398308214.db2.gz AXJNQYGJELFHMN-UHFFFAOYSA-N 0 0 388.351 3.187 50 5 GGBARN COCCn1c(=O)c2c(=O)c3ccccc3sc2nc1-c1ccc(F)cc1 ZINC000002358781 1398308395 /nfs/dbraw/zinc/30/83/95/1398308395.db2.gz FVELYBOYFHDGKY-UHFFFAOYSA-N 0 0 382.416 3.424 50 5 GGBARN COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002704848 1398317017 /nfs/dbraw/zinc/31/70/17/1398317017.db2.gz KAYXOMDKACZGJR-QGZVFWFLSA-N 0 0 398.346 3.032 50 5 GGBARN COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002704847 1398317590 /nfs/dbraw/zinc/31/75/90/1398317590.db2.gz KAYXOMDKACZGJR-KRWDZBQOSA-N 0 0 398.346 3.032 50 5 GGBARN Cc1ccccc1-n1nc2c(c1NC(=O)c1ccccc1[N+](=O)[O-])C[S@@](=O)C2 ZINC000002724992 1398318107 /nfs/dbraw/zinc/31/81/07/1398318107.db2.gz ZJAGIAXVKDDWGY-NDEPHWFRSA-N 0 0 396.428 3.104 50 5 GGBARN O=C(CCn1ccc([N+](=O)[O-])n1)Nc1scc2c1c(=O)oc1ccccc21 ZINC000002781870 1398318518 /nfs/dbraw/zinc/31/85/18/1398318518.db2.gz BXNWLTZVDCSZEK-UHFFFAOYSA-N 0 0 384.373 3.141 50 5 GGBARN Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)n1 ZINC000002756381 1398318554 /nfs/dbraw/zinc/31/85/54/1398318554.db2.gz XDQZJGVZTGRGNG-UHFFFAOYSA-N 0 0 395.206 3.132 50 5 GGBARN CCCCNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1OC ZINC000002818174 1398320581 /nfs/dbraw/zinc/32/05/81/1398320581.db2.gz AVNJITPNGDUDRE-JXAWBTAJSA-N 0 0 397.431 3.291 50 5 GGBARN COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NC(C)(C)C)cc1 ZINC000002824910 1398320606 /nfs/dbraw/zinc/32/06/06/1398320606.db2.gz ZHGFDHIFRZURAJ-AQTBWJFISA-N 0 0 397.431 3.289 50 5 GGBARN COc1cc(CNc2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])cc1OC ZINC000002894119 1398320959 /nfs/dbraw/zinc/32/09/59/1398320959.db2.gz XMWWYUAQRBSZLF-UHFFFAOYSA-N 0 0 378.381 3.250 50 5 GGBARN O=C(Nc1nccs1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000002900171 1398321263 /nfs/dbraw/zinc/32/12/63/1398321263.db2.gz DWXBVDDRAOSEPV-UHFFFAOYSA-N 0 0 394.368 3.104 50 5 GGBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NC)cc1 ZINC000002902196 1398321277 /nfs/dbraw/zinc/32/12/77/1398321277.db2.gz LYBDHVSELCOQSR-XMHGGMMESA-N 0 0 397.431 3.291 50 5 GGBARN O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000002995741 1398323319 /nfs/dbraw/zinc/32/33/19/1398323319.db2.gz FUYNQRLDGVMAPJ-UHFFFAOYSA-N 0 0 388.351 3.269 50 5 GGBARN O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccccc1[N+](=O)[O-] ZINC000002985897 1398323770 /nfs/dbraw/zinc/32/37/70/1398323770.db2.gz WZUJPSZKRUIEKJ-UHFFFAOYSA-N 0 0 384.442 3.267 50 5 GGBARN CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1[N+](=O)[O-] ZINC000002997459 1398324117 /nfs/dbraw/zinc/32/41/17/1398324117.db2.gz JGYWYGSFCHLCDA-UHFFFAOYSA-N 0 0 389.433 3.285 50 5 GGBARN CN(c1ccccc1)N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O ZINC000003154362 1398327519 /nfs/dbraw/zinc/32/75/19/1398327519.db2.gz STVURAOXUCUPKX-UHFFFAOYSA-N 0 0 392.327 3.304 50 5 GGBARN COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)c1 ZINC000004070420 1398378322 /nfs/dbraw/zinc/37/83/22/1398378322.db2.gz HWYPOUGTAYDTKU-UHFFFAOYSA-N 0 0 386.389 3.383 50 5 GGBARN O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004122618 1398380735 /nfs/dbraw/zinc/38/07/35/1398380735.db2.gz NTWRQMOAFRUHNS-UHFFFAOYSA-N 0 0 396.447 3.284 50 5 GGBARN Cc1ccccc1-n1nc2c(c1NC(=O)c1ccccc1[N+](=O)[O-])C[S@](=O)C2 ZINC000004106096 1398380836 /nfs/dbraw/zinc/38/08/36/1398380836.db2.gz ZJAGIAXVKDDWGY-MUUNZHRXSA-N 0 0 396.428 3.104 50 5 GGBARN O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccc([N+](=O)[O-])c1 ZINC000004120661 1398380875 /nfs/dbraw/zinc/38/08/75/1398380875.db2.gz UAHFQJGBYDEFRZ-UHFFFAOYSA-N 0 0 385.401 3.069 50 5 GGBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccn(OCc2cccc(Cl)c2)c1=O ZINC000004162917 1398381551 /nfs/dbraw/zinc/38/15/51/1398381551.db2.gz CAGIPDMIZFHURN-UHFFFAOYSA-N 0 0 399.790 3.291 50 5 GGBARN CN(C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)C12CC3CC(CC(C3)C1)C2 ZINC000004180060 1398382544 /nfs/dbraw/zinc/38/25/44/1398382544.db2.gz CWWANCWAHGHPAH-UHFFFAOYSA-N 0 0 384.436 3.473 50 5 GGBARN Cc1ccc2cc(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(=O)[nH]c2c1 ZINC000004225183 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O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1 ZINC000072328751 136168291 /nfs/dbraw/zinc/16/82/91/136168291.db2.gz FRJYZLAGQVYMPM-UHFFFAOYSA-N 0 0 395.394 3.086 50 5 GGBARN Cc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1[N+](=O)[O-] ZINC000004941985 136194256 /nfs/dbraw/zinc/19/42/56/136194256.db2.gz QHOOYVRGHYGQSZ-UHFFFAOYSA-N 0 0 389.433 3.086 50 5 GGBARN O=C1c2ccc(Br)cc2C(=O)N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003099606 518202580 /nfs/dbraw/zinc/20/25/80/518202580.db2.gz QVGGDRPDXQBQNL-UHFFFAOYSA-N 0 0 392.121 3.066 50 5 GGBARN CC(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)c1 ZINC000010187942 518441913 /nfs/dbraw/zinc/44/19/13/518441913.db2.gz LWGDRGSGQQNCGD-UHFFFAOYSA-N 0 0 391.383 3.260 50 5 GGBARN CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Br)c2)CC1 ZINC000095081643 534839357 /nfs/dbraw/zinc/83/93/57/534839357.db2.gz XVVSAUNRTFTWGC-UHFFFAOYSA-N 0 0 386.246 3.414 50 5 GGBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-] ZINC000001173729 564184263 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O=C(NC(=S)NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1cccs1 ZINC000004576844 564203688 /nfs/dbraw/zinc/20/36/88/564203688.db2.gz OGYQRBNDJNYTTL-UHFFFAOYSA-N 0 0 398.897 3.416 50 5 GGBARN O=[N+]([O-])c1cc(Cl)ccc1NCCCNS(=O)(=O)Cc1ccccc1 ZINC000004670373 564205139 /nfs/dbraw/zinc/20/51/39/564205139.db2.gz HZLGFCNVBZHXJG-UHFFFAOYSA-N 0 0 383.857 3.170 50 5 GGBARN O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004740537 564205991 /nfs/dbraw/zinc/20/59/91/564205991.db2.gz AJUTYFJYHDMXAD-UHFFFAOYSA-N 0 0 382.825 3.192 50 5 GGBARN Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)N1CCc2ccccc2C1 ZINC000004820473 564207087 /nfs/dbraw/zinc/20/70/87/564207087.db2.gz FRAXVDNLOKLWLX-LLVKDONJSA-N 0 0 393.241 3.008 50 5 GGBARN O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000004810929 564207188 /nfs/dbraw/zinc/20/71/88/564207188.db2.gz NFCYIGIABDYLMB-UHFFFAOYSA-N 0 0 377.710 3.277 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccc2c(c1)OCCO2 ZINC000005014340 564211358 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O=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004820848 570260831 /nfs/dbraw/zinc/26/08/31/570260831.db2.gz PCFLHEHTJAZKQV-UHFFFAOYSA-N 0 0 379.775 3.476 50 5 GGBARN O=C(Nc1ccc(N2CCCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004821341 570261169 /nfs/dbraw/zinc/26/11/69/570261169.db2.gz PIIPCHDUYONMSI-UHFFFAOYSA-N 0 0 396.447 3.284 50 5 GGBARN COCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(OC)cc1 ZINC000002205592 570278824 /nfs/dbraw/zinc/27/88/24/570278824.db2.gz SAGPIIBVJSHPBX-UHFFFAOYSA-N 0 0 392.411 3.215 50 5 GGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC ZINC000004834682 570306362 /nfs/dbraw/zinc/30/63/62/570306362.db2.gz YIDZMFGSVHSTBS-UHFFFAOYSA-N 0 0 393.783 3.476 50 5 GGBARN O=C(Nc1ccccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004839659 570306880 /nfs/dbraw/zinc/30/68/80/570306880.db2.gz XPIVLTQPNONNRK-UHFFFAOYSA-N 0 0 396.447 3.284 50 5 GGBARN O=C(Nc1ccccc1OC(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004840188 570306923 /nfs/dbraw/zinc/30/69/23/570306923.db2.gz BNNNCLMZFBPMSP-UHFFFAOYSA-N 0 0 393.346 3.285 50 5 GGBARN Cc1nn(C)c(C)c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000006184299 570317059 /nfs/dbraw/zinc/31/70/59/570317059.db2.gz QLNIPPCEFKWWOI-UHFFFAOYSA-N 0 0 398.467 3.319 50 5 GGBARN Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1Cl ZINC000004901205 570359512 /nfs/dbraw/zinc/35/95/12/570359512.db2.gz OXPNKWWDFFVIEX-UHFFFAOYSA-N 0 0 389.839 3.284 50 5 GGBARN O=C(CSc1nnc2c3ccccc3[nH]c2n1)Nc1ccccc1[N+](=O)[O-] ZINC000004903278 570359577 /nfs/dbraw/zinc/35/95/77/570359577.db2.gz DRNVFMFGEZPSDP-UHFFFAOYSA-N 0 0 380.389 3.145 50 5 GGBARN Cc1ccc(NC(=O)Nn2cnc3c(sc4nc5ccccc5n43)c2=N)cc1 ZINC000004409381 570373871 /nfs/dbraw/zinc/37/38/71/570373871.db2.gz AFVKWMGNMNDZAO-UHFFFAOYSA-N 0 0 389.444 3.462 50 5 GGBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)N2CCCCC2)cs1 ZINC000004953617 570380872 /nfs/dbraw/zinc/38/08/72/570380872.db2.gz MPXGNWOFCFYITN-UHFFFAOYSA-N 0 0 395.462 3.083 50 5 GGBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccncc1 ZINC000004976659 570386105 /nfs/dbraw/zinc/38/61/05/570386105.db2.gz OOSQUHISCHIYCS-UHFFFAOYSA-N 0 0 398.448 3.307 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1 ZINC000004990971 570390903 /nfs/dbraw/zinc/39/09/03/570390903.db2.gz WOABXYOLHCIPNQ-INIZCTEOSA-N 0 0 386.408 3.165 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1 ZINC000004990972 570390935 /nfs/dbraw/zinc/39/09/35/570390935.db2.gz WOABXYOLHCIPNQ-MRXNPFEDSA-N 0 0 386.408 3.165 50 5 GGBARN COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005007296 570393290 /nfs/dbraw/zinc/39/32/90/570393290.db2.gz NQXDDNJRNAROKU-UHFFFAOYSA-N 0 0 399.432 3.223 50 5 GGBARN CNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000005005408 570393413 /nfs/dbraw/zinc/39/34/13/570393413.db2.gz CXHKKUBCUGHTJL-QGOAFFKASA-N 0 0 391.383 3.372 50 5 GGBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1 ZINC000006348466 570394952 /nfs/dbraw/zinc/39/49/52/570394952.db2.gz XSPDKVHZYCEOHS-MRXNPFEDSA-N 0 0 386.408 3.165 50 5 GGBARN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000005028000 570398784 /nfs/dbraw/zinc/39/87/84/570398784.db2.gz RNNMRXNVIFJISA-UHFFFAOYSA-N 0 0 381.392 3.007 50 5 GGBARN CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000035586225 570402158 /nfs/dbraw/zinc/40/21/58/570402158.db2.gz ACOFQRFXKIWAGB-GQCTYLIASA-N 0 0 390.373 3.214 50 5 GGBARN O=C(Nc1ccc(Cl)cc1)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O ZINC000005054725 570406866 /nfs/dbraw/zinc/40/68/66/570406866.db2.gz FNYOABCNZKREDL-UHFFFAOYSA-N 0 0 399.790 3.291 50 5 GGBARN Cc1ccc(C)c(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000005054833 570406870 /nfs/dbraw/zinc/40/68/70/570406870.db2.gz SMMKCBUCAPUHQH-UHFFFAOYSA-N 0 0 393.399 3.254 50 5 GGBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000005077795 570411198 /nfs/dbraw/zinc/41/11/98/570411198.db2.gz LRSRAUYQGNROMQ-UHFFFAOYSA-N 0 0 391.339 3.236 50 5 GGBARN COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000005102884 570417652 /nfs/dbraw/zinc/41/76/52/570417652.db2.gz OMSZURMVOJJLNS-UHFFFAOYSA-N 0 0 375.812 3.219 50 5 GGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026826387 570438385 /nfs/dbraw/zinc/43/83/85/570438385.db2.gz MRSJBSHLMOBYSH-GOSISDBHSA-N 0 0 388.420 3.202 50 5 GGBARN COCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1C1CCCCC1 ZINC000002223757 570447304 /nfs/dbraw/zinc/44/73/04/570447304.db2.gz WYFUVCRAJAVALX-UHFFFAOYSA-N 0 0 384.432 3.206 50 5 GGBARN Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc32)cc1 ZINC000006143679 570469434 /nfs/dbraw/zinc/46/94/34/570469434.db2.gz HYXKTHDUWYMDRJ-UHFFFAOYSA-N 0 0 389.440 3.154 50 5 GGBARN COCCCn1c(=O)c2c(nc1-c1cccs1)oc1cc(OC)ccc1c2=O ZINC000002360698 570475986 /nfs/dbraw/zinc/47/59/86/570475986.db2.gz PODLABWDGVRHFS-UHFFFAOYSA-N 0 0 398.440 3.277 50 5 GGBARN O=C(NCCc1csc2nc(-c3cccs3)nn12)c1cccc([N+](=O)[O-])c1 ZINC000005166157 570485940 /nfs/dbraw/zinc/48/59/40/570485940.db2.gz WRQVESJRIYKJDE-UHFFFAOYSA-N 0 0 399.457 3.400 50 5 GGBARN CCCC[C@@H](CC)C[NH2+][C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-] ZINC000005258391 570527801 /nfs/dbraw/zinc/52/78/01/570527801.db2.gz LZVKCQWEOXLAKJ-PBHICJAKSA-N 0 0 379.457 3.491 50 5 GGBARN Cc1c(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cccc1[N+](=O)[O-] ZINC000005250623 570528439 /nfs/dbraw/zinc/52/84/39/570528439.db2.gz ZJWKFPFHXUCPLP-UHFFFAOYSA-N 0 0 389.433 3.086 50 5 GGBARN O=c1nc(SCc2cccc([N+](=O)[O-])c2)c2c(n1Cc1ccccn1)CCC2 ZINC000005264404 570532463 /nfs/dbraw/zinc/53/24/63/570532463.db2.gz KAMMEGYQUKXIOO-UHFFFAOYSA-N 0 0 394.456 3.376 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccc(C)cc2)c1=O ZINC000005270203 570546388 /nfs/dbraw/zinc/54/63/88/570546388.db2.gz NJZMZJPSCQQHNP-UHFFFAOYSA-N 0 0 393.399 3.374 50 5 GGBARN O=C(Nc1ccc(F)c(F)c1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000005270733 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COc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)c([N+](=O)[O-])cc1OC ZINC000002877543 1398321116 /nfs/dbraw/zinc/32/11/16/1398321116.db2.gz GSHYOHSEUHZYJL-UHFFFAOYSA-N 0 0 387.392 3.003 50 5 GGBARN CNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000003066806 1398326512 /nfs/dbraw/zinc/32/65/12/1398326512.db2.gz CXHKKUBCUGHTJL-AQTBWJFISA-N 0 0 391.383 3.372 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O ZINC000003154438 1398327483 /nfs/dbraw/zinc/32/74/83/1398327483.db2.gz KSQDGAHCTZIFQX-UHFFFAOYSA-N 0 0 388.335 3.332 50 5 GGBARN CCOc1ccc(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1 ZINC000004143464 1398381449 /nfs/dbraw/zinc/38/14/49/1398381449.db2.gz HUCRAAIIVOHMPA-QGZVFWFLSA-N 0 0 398.419 3.372 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)OCCOC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004155193 1398381952 /nfs/dbraw/zinc/38/19/52/1398381952.db2.gz JQCPKNDVZJMIKM-UHFFFAOYSA-N 0 0 390.308 3.300 50 5 GGBARN C[C@@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccccc1 ZINC000004188660 1398382642 /nfs/dbraw/zinc/38/26/42/1398382642.db2.gz GYZCCWZXUKPMBU-CYBMUJFWSA-N 0 0 395.868 3.148 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000004194869 1398383446 /nfs/dbraw/zinc/38/34/46/1398383446.db2.gz DMNJUFKPVSYOML-UHFFFAOYSA-N 0 0 389.433 3.022 50 5 GGBARN CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004262984 1398387379 /nfs/dbraw/zinc/38/73/79/1398387379.db2.gz OCWVWOTYTIMCRZ-GOSISDBHSA-N 0 0 396.403 3.260 50 5 GGBARN COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000004263285 1398387650 /nfs/dbraw/zinc/38/76/50/1398387650.db2.gz KHSWBBCQMHFAOV-UHFFFAOYSA-N 0 0 390.461 3.247 50 5 GGBARN O=C(c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004846140 1398405440 /nfs/dbraw/zinc/40/54/40/1398405440.db2.gz WCDSDQFIQNRKNV-UHFFFAOYSA-N 0 0 391.221 3.425 50 5 GGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1c2cccc3cccc(c23)C1=O ZINC000008161766 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/nfs/dbraw/zinc/84/28/12/570842812.db2.gz FTUFPVPWASWBKM-SFHVURJKSA-N 0 0 390.403 3.422 50 5 GGBARN CCOC(=O)COn1c2cc([N+](=O)[O-])ccc2nc1-c1cccc(Cl)c1 ZINC000004002463 570851319 /nfs/dbraw/zinc/85/13/19/570851319.db2.gz ZOVIEMUEWMIIPN-UHFFFAOYSA-N 0 0 375.768 3.257 50 5 GGBARN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C ZINC000004549891 570853346 /nfs/dbraw/zinc/85/33/46/570853346.db2.gz MGIDLIGCJZZQSV-UHFFFAOYSA-N 0 0 398.488 3.049 50 5 GGBARN Cc1cc(OC[C@H](O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000004700809 570853879 /nfs/dbraw/zinc/85/38/79/570853879.db2.gz POGRXKAFXCHONL-OAHLLOKOSA-N 0 0 378.812 3.069 50 5 GGBARN Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 ZINC000004543499 570854152 /nfs/dbraw/zinc/85/41/52/570854152.db2.gz JXTXWWJTXDWRKA-UHFFFAOYSA-N 0 0 395.868 3.068 50 5 GGBARN CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000004545819 570858433 /nfs/dbraw/zinc/85/84/33/570858433.db2.gz CRXIDEXEHBDTGP-UHFFFAOYSA-N 0 0 399.428 3.153 50 5 GGBARN CCOc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1OC ZINC000004725240 570863210 /nfs/dbraw/zinc/86/32/10/570863210.db2.gz CWVXQYGXYHPVJX-UHFFFAOYSA-N 0 0 385.464 3.320 50 5 GGBARN COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=O)cc1 ZINC000004738658 570904401 /nfs/dbraw/zinc/90/44/01/570904401.db2.gz WKFSIWOCWXVYMZ-RDJZCZTQSA-N 0 0 385.401 3.186 50 5 GGBARN COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1 ZINC000004581323 570910652 /nfs/dbraw/zinc/91/06/52/570910652.db2.gz IFVFIWLPAURAFW-UHFFFAOYSA-N 0 0 385.405 3.119 50 5 GGBARN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc([N+](=O)[O-])c2)N1C(C)=O ZINC000004046632 570924918 /nfs/dbraw/zinc/92/49/18/570924918.db2.gz KESMRDQTEMEIAJ-ICSRJNTNSA-N 0 0 393.399 3.112 50 5 biogenic GGBARN COC(=O)c1c(C)nn(-c2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001439609 570932321 /nfs/dbraw/zinc/93/23/21/570932321.db2.gz RRSIUAYMWUOJPR-UHFFFAOYSA-N 0 0 380.360 3.128 50 5 GGBARN CCOc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1 ZINC000004746652 570954904 /nfs/dbraw/zinc/95/49/04/570954904.db2.gz AUXUQSJIDJRADC-UHFFFAOYSA-N 0 0 376.365 3.272 50 5 GGBARN Cc1ccc(Cl)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000004750307 570954927 /nfs/dbraw/zinc/95/49/27/570954927.db2.gz QLYUHIIWDXDDSJ-UHFFFAOYSA-N 0 0 389.839 3.284 50 5 GGBARN COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000004754486 570963304 /nfs/dbraw/zinc/96/33/04/570963304.db2.gz OKIDCPBWUVXXOY-UHFFFAOYSA-N 0 0 395.824 3.392 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1OCCCOc1ccc([N+](=O)[O-])cc1OC ZINC000004769750 570969463 /nfs/dbraw/zinc/96/94/63/570969463.db2.gz NJPQYHHYRKFBSE-UHFFFAOYSA-N 0 0 378.337 3.368 50 5 GGBARN O=[N+]([O-])c1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)n(Cc2ccccc2)n1 ZINC000004772074 570976363 /nfs/dbraw/zinc/97/63/63/570976363.db2.gz OYIAITLQBGQPSG-UHFFFAOYSA-N 0 0 391.343 3.285 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000005753755 570999950 /nfs/dbraw/zinc/99/99/50/570999950.db2.gz RHDKZPQBKNINBA-SFHVURJKSA-N 0 0 380.404 3.478 50 5 GGBARN CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000002858515 1398320474 /nfs/dbraw/zinc/32/04/74/1398320474.db2.gz SBFFCWYTAYIJNU-UHFFFAOYSA-N 0 0 384.461 3.316 50 5 GGBARN CCc1nnc2sc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)nn12 ZINC000002865852 1398321008 /nfs/dbraw/zinc/32/10/08/1398321008.db2.gz AJSKMCKQOGPXGT-UHFFFAOYSA-N 0 0 384.377 3.169 50 5 GGBARN O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCOCC1 ZINC000002952358 1398322275 /nfs/dbraw/zinc/32/22/75/1398322275.db2.gz BIWZKNGBTFIPQG-UHFFFAOYSA-N 0 0 389.389 3.127 50 5 GGBARN CC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002989635 1398323778 /nfs/dbraw/zinc/32/37/78/1398323778.db2.gz WRBQZQPNJGODDE-UHFFFAOYSA-N 0 0 378.450 3.250 50 5 GGBARN COc1ccccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003158273 1398327389 /nfs/dbraw/zinc/32/73/89/1398327389.db2.gz TVHDESIYRCFAEA-UHFFFAOYSA-N 0 0 393.311 3.465 50 5 GGBARN COc1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)c(OC)c1 ZINC000003227458 1398329505 /nfs/dbraw/zinc/32/95/05/1398329505.db2.gz SBFYVBCGRGZFNP-UHFFFAOYSA-N 0 0 386.389 3.383 50 5 GGBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1 ZINC000003464170 1398351043 /nfs/dbraw/zinc/35/10/43/1398351043.db2.gz SSFRIZZZRWDWTN-UHFFFAOYSA-N 0 0 396.384 3.110 50 5 GGBARN CCOC(=O)C[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000003622605 1398374532 /nfs/dbraw/zinc/37/45/32/1398374532.db2.gz IAOKNUOHQVCTFZ-KRWDZBQOSA-N 0 0 386.404 3.336 50 5 GGBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000004005927 1398376744 /nfs/dbraw/zinc/37/67/44/1398376744.db2.gz JFKDRXFHZZEYFP-UHFFFAOYSA-N 0 0 389.433 3.022 50 5 GGBARN C[C@]12C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000004073638 1398378632 /nfs/dbraw/zinc/37/86/32/1398378632.db2.gz DWWSTTNOGWAAFW-FQEVSTJZSA-N 0 0 394.362 3.455 50 5 biogenic GGBARN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000004144145 1398381805 /nfs/dbraw/zinc/38/18/05/1398381805.db2.gz KDXYJMKDRUOCSZ-UHFFFAOYSA-N 0 0 396.403 3.355 50 5 GGBARN Cc1ccc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(C)c1 ZINC000004187670 1398382264 /nfs/dbraw/zinc/38/22/64/1398382264.db2.gz IJAZNNBMXGGMBP-UHFFFAOYSA-N 0 0 389.477 3.031 50 5 GGBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2 ZINC000004223562 1398383999 /nfs/dbraw/zinc/38/39/99/1398383999.db2.gz JMDRJNKTQIRTJV-UHFFFAOYSA-N 0 0 393.421 3.055 50 5 GGBARN COc1ccc(-n2nnc3c2ncnc3SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000004274057 1398387850 /nfs/dbraw/zinc/38/78/50/1398387850.db2.gz KOMSSAKHBXTDTM-UHFFFAOYSA-N 0 0 394.416 3.420 50 5 GGBARN COc1cccc(-n2nnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000004274014 1398388172 /nfs/dbraw/zinc/38/81/72/1398388172.db2.gz UCGWCIVHOKNQLS-UHFFFAOYSA-N 0 0 394.416 3.420 50 5 GGBARN COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1OC ZINC000004310111 1398391960 /nfs/dbraw/zinc/39/19/60/1398391960.db2.gz XUSZBFUXDMYUOG-UHFFFAOYSA-N 0 0 375.406 3.047 50 5 GGBARN Cc1cc(C)cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008335626 1398824572 /nfs/dbraw/zinc/82/45/72/1398824572.db2.gz MMQXYUQVKRUEFN-GOSISDBHSA-N 0 0 380.404 3.478 50 5 GGBARN Cc1ccc(N(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 ZINC000008480648 1398834032 /nfs/dbraw/zinc/83/40/32/1398834032.db2.gz LOMCTIKRFTWMMY-UHFFFAOYSA-N 0 0 391.449 3.088 50 5 GGBARN Cn1c(=O)c([N+](=O)[O-])c(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000008743149 1398845399 /nfs/dbraw/zinc/84/53/99/1398845399.db2.gz ZOSNYODNAQBBHE-UHFFFAOYSA-N 0 0 398.850 3.427 50 5 GGBARN COc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 ZINC000008843655 1398847311 /nfs/dbraw/zinc/84/73/11/1398847311.db2.gz GJZYDTOPQMSFCT-NSHDSACASA-N 0 0 397.339 3.138 50 5 biogenic GGBARN COc1ccc2nc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2c1 ZINC000009011762 1398851693 /nfs/dbraw/zinc/85/16/93/1398851693.db2.gz PIOOEAGSYADJPZ-UHFFFAOYSA-N 0 0 389.389 3.483 50 5 GGBARN CCc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000009265023 1398856443 /nfs/dbraw/zinc/85/64/43/1398856443.db2.gz UAEPYBDSBSXOCJ-UHFFFAOYSA-N 0 0 383.433 3.469 50 5 GGBARN COc1ccc(C(=O)CSCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009261853 1398856479 /nfs/dbraw/zinc/85/64/79/1398856479.db2.gz NSCDRBYVYCVFFL-UHFFFAOYSA-N 0 0 375.402 3.263 50 5 GGBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCN(C(=O)c2ccco2)CC1 ZINC000009355827 1398857407 /nfs/dbraw/zinc/85/74/07/1398857407.db2.gz RKMYAOBWNZNAKM-UHFFFAOYSA-N 0 0 377.784 3.332 50 5 GGBARN CS(=O)(=O)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000009764102 1398865866 /nfs/dbraw/zinc/86/58/66/1398865866.db2.gz RPXZUHJYVLUVHF-UHFFFAOYSA-N 0 0 391.430 3.341 50 5 GGBARN CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)oc2C)n1 ZINC000010435019 1398892898 /nfs/dbraw/zinc/89/28/98/1398892898.db2.gz KAECSVVOBSTKSJ-UHFFFAOYSA-N 0 0 386.389 3.399 50 5 GGBARN COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC ZINC000055543424 1406996075 /nfs/dbraw/zinc/99/60/75/1406996075.db2.gz GMDYEIVTBWEDSQ-UHFFFAOYSA-N 0 0 375.400 3.073 50 5 GGBARN O=[N+]([O-])c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000055544029 1406996143 /nfs/dbraw/zinc/99/61/43/1406996143.db2.gz YZKHNZSEUGCODI-UHFFFAOYSA-N 0 0 376.800 3.479 50 5 GGBARN Nc1nc2oc3ccccc3c(=O)c2cc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000019794160 1399338756 /nfs/dbraw/zinc/33/87/56/1399338756.db2.gz ZXGHWULYKJIETC-UHFFFAOYSA-N 0 0 386.816 3.410 50 5 GGBARN COc1c2c(cc3c1[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)N(C)CC3)OCO2 ZINC000020112693 1399342646 /nfs/dbraw/zinc/34/26/46/1399342646.db2.gz MUKWFEHXGUOSQQ-HNNXBMFYSA-N 0 0 384.388 3.134 50 5 biogenic GGBARN COc1c2c(cc3c1[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)N(C)CC3)OCO2 ZINC000020112695 1399343022 /nfs/dbraw/zinc/34/30/22/1399343022.db2.gz MUKWFEHXGUOSQQ-OAHLLOKOSA-N 0 0 384.388 3.134 50 5 biogenic GGBARN O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000021681328 1399400614 /nfs/dbraw/zinc/40/06/14/1399400614.db2.gz UVPLLCWPBDEPHT-UHFFFAOYSA-N 0 0 384.417 3.455 50 5 GGBARN COc1ccc(-c2nsc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000027793631 1400093996 /nfs/dbraw/zinc/09/39/96/1400093996.db2.gz AAIHAYVTOIZAAX-UHFFFAOYSA-N 0 0 386.389 3.383 50 5 GGBARN O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cc(-c3ccccc3)ncn2)CC1 ZINC000070655853 1409747573 /nfs/dbraw/zinc/74/75/73/1409747573.db2.gz AZADHJYUHBERCF-UHFFFAOYSA-N 0 0 389.415 3.014 50 5 GGBARN CC(C)C[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226989860 1433369173 /nfs/dbraw/zinc/36/91/73/1433369173.db2.gz OQTSTRMAGBTNRN-CEXWTWQISA-N 0 0 395.415 3.319 50 5 GGBARN CCC[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226985353 1433369209 /nfs/dbraw/zinc/36/92/09/1433369209.db2.gz ZKKIRCDRNCNLIV-FGTMMUONSA-N 0 0 381.388 3.073 50 5 GGBARN Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc2c(c1)n(C)c(=O)n2C ZINC000252508932 1433863442 /nfs/dbraw/zinc/86/34/42/1433863442.db2.gz XYAVQFBJLKZXKZ-UHFFFAOYSA-N 0 0 399.410 3.431 50 5 GGBARN COc1ccc(CC[N@@+]2([O-])CCO[C@@H](COc3cccc(C)c3)C2)cc1OC ZINC000261361531 717179529 /nfs/dbraw/zinc/17/95/29/717179529.db2.gz NFODBQBZYLQKOM-NFBKMPQASA-N 0 0 387.476 3.347 50 5 GGBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H]1CC(=O)N(C2CCCCC2)C1 ZINC000035655421 230923168 /nfs/dbraw/zinc/92/31/68/230923168.db2.gz UYTYDLWGXKLKRM-LLVKDONJSA-N 0 0 388.449 3.324 50 5 GGBARN C[C@@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1(Br)Br ZINC000001830790 212257689 /nfs/dbraw/zinc/25/76/89/212257689.db2.gz GAXOVOFXMMIZDI-JTQLQIEISA-N 0 0 378.020 3.429 50 5 GGBARN CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1 ZINC000001792940 212256808 /nfs/dbraw/zinc/25/68/08/212256808.db2.gz VXCWKGYTKPACPT-UHFFFAOYSA-N 0 0 395.374 3.199 50 5 GGBARN CCOC(=O)C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000002023872 212261783 /nfs/dbraw/zinc/26/17/83/212261783.db2.gz VAFMBLXQKMRHNS-MRXNPFEDSA-N 0 0 388.332 3.354 50 5 GGBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2ncnc2N1 ZINC000001467343 212247142 /nfs/dbraw/zinc/24/71/42/212247142.db2.gz NUWVXEOVDJQXNS-KRWDZBQOSA-N 0 0 376.376 3.114 50 5 GGBARN Cc1ccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000010327446 212247323 /nfs/dbraw/zinc/24/73/23/212247323.db2.gz AIPSZQFNKZXFNW-UHFFFAOYSA-N 0 0 381.432 3.323 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1 ZINC000010218584 212239009 /nfs/dbraw/zinc/23/90/09/212239009.db2.gz TYRUNNBMQOWLNT-UHFFFAOYSA-N 0 0 392.433 3.104 50 5 GGBARN COc1ccc(C)cc1NC(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187969 212237652 /nfs/dbraw/zinc/23/76/52/212237652.db2.gz XVRDDNWLXFHBLU-UHFFFAOYSA-N 0 0 393.399 3.374 50 5 GGBARN Cc1nn(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)c(C)c1Br ZINC000001428857 212244389 /nfs/dbraw/zinc/24/43/89/212244389.db2.gz GZQHOQJXERYNDM-UHFFFAOYSA-N 0 0 384.234 3.105 50 5 GGBARN Cc1cnc([N+](=O)[O-])n1CCOC(=O)c1cccc(OC(F)(F)C(F)F)c1 ZINC000001425149 212243771 /nfs/dbraw/zinc/24/37/71/212243771.db2.gz 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O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F ZINC000001211762 212229787 /nfs/dbraw/zinc/22/97/87/212229787.db2.gz WBDVRMIMBIHEOF-INIZCTEOSA-N 0 0 379.294 3.096 50 5 GGBARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1 ZINC000001213606 212229470 /nfs/dbraw/zinc/22/94/70/212229470.db2.gz MPCMLDQPUXMPSZ-SFHVURJKSA-N 0 0 380.400 3.258 50 5 GGBARN Cc1ccccc1C(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000001202069 212228759 /nfs/dbraw/zinc/22/87/59/212228759.db2.gz IAQNPJIBLYXCKE-UHFFFAOYSA-N 0 0 382.445 3.475 50 5 GGBARN COC(=O)c1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(C(=O)OC)c1 ZINC000001200689 212228808 /nfs/dbraw/zinc/22/88/08/212228808.db2.gz ORHCKKBAYSNNFG-UHFFFAOYSA-N 0 0 392.751 3.074 50 5 GGBARN CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001173956 212225443 /nfs/dbraw/zinc/22/54/43/212225443.db2.gz UIBFNPXGQFSYCI-UHFFFAOYSA-N 0 0 386.433 3.460 50 5 GGBARN COc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000001173436 212224787 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GGBARN CC[C@@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000001112856 212217569 /nfs/dbraw/zinc/21/75/69/212217569.db2.gz YANWEWQWLVZBBZ-LLVKDONJSA-N 0 0 387.461 3.451 50 5 GGBARN CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000001114080 212219297 /nfs/dbraw/zinc/21/92/97/212219297.db2.gz UUMWUFSLXHLXMG-UHFFFAOYSA-N 0 0 399.428 3.007 50 5 GGBARN COc1cccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)c1 ZINC000001108220 212218117 /nfs/dbraw/zinc/21/81/17/212218117.db2.gz MTQZOKCZMSPWPX-UHFFFAOYSA-N 0 0 399.432 3.130 50 5 GGBARN Cc1ccc(N([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C ZINC000001070131 212214211 /nfs/dbraw/zinc/21/42/11/212214211.db2.gz KJVYQIWEXFGULX-CQSZACIVSA-N 0 0 391.449 3.005 50 5 GGBARN COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000001061136 212212890 /nfs/dbraw/zinc/21/28/90/212212890.db2.gz QTSHBPBDALBSLB-UHFFFAOYSA-N 0 0 398.444 3.298 50 5 GGBARN COc1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000001064020 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COc1cc(CN2CCN(Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000000865136 212192076 /nfs/dbraw/zinc/19/20/76/212192076.db2.gz JZRHAPUVZGGWOG-UHFFFAOYSA-N 0 0 385.464 3.238 50 5 GGBARN COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000861301 212189491 /nfs/dbraw/zinc/18/94/91/212189491.db2.gz PNRGSPPYQYPAGN-UHFFFAOYSA-N 0 0 394.811 3.171 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000845677 212189028 /nfs/dbraw/zinc/18/90/28/212189028.db2.gz JUQUKERQNHYTBJ-QGZVFWFLSA-N 0 0 382.445 3.335 50 5 GGBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@@]1(O)C(F)(F)F ZINC000000845879 212188288 /nfs/dbraw/zinc/18/82/88/212188288.db2.gz QYZFHWDKCCIZQU-XJKSGUPXSA-N 0 0 385.342 3.167 50 5 GGBARN Cc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000845694 212188465 /nfs/dbraw/zinc/18/84/65/212188465.db2.gz QODHZTSIVZRQRQ-KRWDZBQOSA-N 0 0 382.445 3.335 50 5 GGBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@]1(O)C(F)(F)F 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CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000000725469 212177995 /nfs/dbraw/zinc/17/79/95/212177995.db2.gz SQFNJQLVCPDVIA-SFHVURJKSA-N 0 0 381.388 3.009 50 5 GGBARN COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000000711118 212177163 /nfs/dbraw/zinc/17/71/63/212177163.db2.gz FRPRPBKYCDNESQ-UHFFFAOYSA-N 0 0 376.324 3.335 50 5 GGBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000672194 212172157 /nfs/dbraw/zinc/17/21/57/212172157.db2.gz VHCGKEDAIWZXDG-UHFFFAOYSA-N 0 0 389.433 3.022 50 5 GGBARN O=c1[nH]c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6ccc(c7ccc1c2c73)c4c65 ZINC000000640220 212168131 /nfs/dbraw/zinc/16/81/31/212168131.db2.gz KJOLVZJFMDVPGB-UHFFFAOYSA-N 0 0 390.354 3.016 50 5 in-vitro GGBARN COCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O ZINC000006624551 212148380 /nfs/dbraw/zinc/14/83/80/212148380.db2.gz VOIKANVNIXYLJF-UHFFFAOYSA-N 0 0 385.423 3.358 50 5 biogenic GGBARN COc1ccc2c3ccc(OC(=O)CNC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002094610 212144965 /nfs/dbraw/zinc/14/49/65/212144965.db2.gz BTNHLIBKVJESCX-UHFFFAOYSA-N 0 0 399.399 3.385 50 5 biogenic GGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(I)cc1 ZINC000001122852 220475258 /nfs/dbraw/zinc/47/52/58/220475258.db2.gz NWPNUHRLUQVRDM-UHFFFAOYSA-N 0 0 398.156 3.460 50 5 GGBARN CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000001133154 220478792 /nfs/dbraw/zinc/47/87/92/220478792.db2.gz YQULWOUBIMNJMY-UHFFFAOYSA-N 0 0 395.415 3.288 50 5 GGBARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccccc2)c1=O ZINC000002302824 220519421 /nfs/dbraw/zinc/51/94/21/220519421.db2.gz SDJBWUQTONAUGC-UHFFFAOYSA-N 0 0 385.427 3.238 50 5 GGBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2C[C@@H]2CCCO2)c1=O ZINC000002404063 220529119 /nfs/dbraw/zinc/52/91/19/220529119.db2.gz BUUDTUDKWXKGRK-KBPBESRZSA-N 0 0 377.448 3.444 50 5 GGBARN Cc1c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000002737679 220558033 /nfs/dbraw/zinc/55/80/33/220558033.db2.gz ZMFBKRCAWWHWBX-UHFFFAOYSA-N 0 0 386.795 3.298 50 5 GGBARN Cc1ccc(OCc2ccc(C(=O)N(C)Cc3ccnn3C)o2)c([N+](=O)[O-])c1 ZINC000002796348 220566683 /nfs/dbraw/zinc/56/66/83/220566683.db2.gz ZOCBCCGNWWFLLX-UHFFFAOYSA-N 0 0 384.392 3.081 50 5 GGBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1 ZINC000002790731 220567300 /nfs/dbraw/zinc/56/73/00/220567300.db2.gz TXFQHBVDUAGZML-UHFFFAOYSA-N 0 0 390.783 3.119 50 5 GGBARN Cc1ccnc(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c1 ZINC000002799444 220568385 /nfs/dbraw/zinc/56/83/85/220568385.db2.gz LRYDQWURXSBAHI-UHFFFAOYSA-N 0 0 387.783 3.437 50 5 GGBARN O=[N+]([O-])c1ccccc1OCn1ccc(-c2nc3c4ccccc4ncn3n2)n1 ZINC000002806899 220569562 /nfs/dbraw/zinc/56/95/62/220569562.db2.gz RSJUIGZARPRUKG-UHFFFAOYSA-N 0 0 387.359 3.086 50 5 GGBARN CCn1ccc([C@@H](C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)n1 ZINC000002805367 220570103 /nfs/dbraw/zinc/57/01/03/220570103.db2.gz VDASOTICZWDUGD-CYBMUJFWSA-N 0 0 396.451 3.164 50 5 GGBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NC[C@@H]1CCCO1 ZINC000002890897 220580803 /nfs/dbraw/zinc/58/08/03/220580803.db2.gz OTLQOSXXZJCAGN-ZDUSSCGKSA-N 0 0 379.463 3.106 50 5 GGBARN CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000003018629 220597058 /nfs/dbraw/zinc/59/70/58/220597058.db2.gz PHAPNFPDYXSDJD-UHFFFAOYSA-N 0 0 388.420 3.298 50 5 GGBARN COc1ccc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c(OC)c1 ZINC000003227443 220612619 /nfs/dbraw/zinc/61/26/19/220612619.db2.gz MDLADHSIDIXAGV-UHFFFAOYSA-N 0 0 386.389 3.383 50 5 GGBARN CCCNC(=S)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004051137 220675064 /nfs/dbraw/zinc/67/50/64/220675064.db2.gz UBWYBMUTVLDYAP-UHFFFAOYSA-N 0 0 390.431 3.410 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F ZINC000004100491 220681460 /nfs/dbraw/zinc/68/14/60/220681460.db2.gz MWHLLCYCKBGXIQ-UHFFFAOYSA-N 0 0 383.250 3.366 50 5 GGBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000004143413 220684773 /nfs/dbraw/zinc/68/47/73/220684773.db2.gz NWBOSBOQTRTWOR-UHFFFAOYSA-N 0 0 384.411 3.271 50 5 GGBARN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1ccc(Cc2ccncc2)cc1 ZINC000004181394 220689966 /nfs/dbraw/zinc/68/99/66/220689966.db2.gz KSNBUXDDWLLEJA-UHFFFAOYSA-N 0 0 394.412 3.142 50 5 GGBARN COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)c1 ZINC000004306006 220703881 /nfs/dbraw/zinc/70/38/81/220703881.db2.gz RZIJYAVXNZJEGA-UHFFFAOYSA-N 0 0 388.428 3.472 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 ZINC000004663274 220741891 /nfs/dbraw/zinc/74/18/91/220741891.db2.gz GYVVJEUQTBJQFA-UHFFFAOYSA-N 0 0 379.825 3.313 50 5 GGBARN CCNc1cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004740903 220758694 /nfs/dbraw/zinc/75/86/94/220758694.db2.gz JYRXAKHOPWDZJZ-UHFFFAOYSA-N 0 0 398.463 3.388 50 5 GGBARN Cc1cc(C)c(C)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000004749619 220760995 /nfs/dbraw/zinc/76/09/95/220760995.db2.gz QLSJZOVYRXLHDP-UHFFFAOYSA-N 0 0 383.448 3.248 50 5 GGBARN COc1cc(-c2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)o2)cc(OC)c1OC ZINC000004856600 220777271 /nfs/dbraw/zinc/77/72/71/220777271.db2.gz VZYAVFBEKKRSLD-UHFFFAOYSA-N 0 0 384.344 3.303 50 5 GGBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)c1ccc(F)cc1F ZINC000004918940 220792359 /nfs/dbraw/zinc/79/23/59/220792359.db2.gz JOCAJCXHTBLALS-NSHDSACASA-N 0 0 379.338 3.363 50 5 GGBARN CCCCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OC)cc1 ZINC000005012058 220811005 /nfs/dbraw/zinc/81/10/05/220811005.db2.gz RSRYEHDZSBDZMY-RGEXLXHISA-N 0 0 397.431 3.291 50 5 GGBARN COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005014122 220811672 /nfs/dbraw/zinc/81/16/72/220811672.db2.gz SRLJLCWXBXCQKW-UHFFFAOYSA-N 0 0 395.824 3.392 50 5 GGBARN CC(C)C(=O)N1CCN(c2cc(N3CCCC[C@H]3C)c(F)cc2[N+](=O)[O-])CC1 ZINC000004983835 220804044 /nfs/dbraw/zinc/80/40/44/220804044.db2.gz PWQVJYBPEORIEO-OAHLLOKOSA-N 0 0 392.475 3.417 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005042002 220816893 /nfs/dbraw/zinc/81/68/93/220816893.db2.gz NSGXVJWDMMDVLL-UHFFFAOYSA-N 0 0 384.392 3.483 50 5 GGBARN COc1ccc(OC)c(Nc2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])c1 ZINC000005180650 220841265 /nfs/dbraw/zinc/84/12/65/220841265.db2.gz ZDNJBFAOUWNDJV-UHFFFAOYSA-N 0 0 396.407 3.340 50 5 GGBARN COc1cccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000005090835 220829296 /nfs/dbraw/zinc/82/92/96/220829296.db2.gz LNXBOFGGCWVGNA-UHFFFAOYSA-N 0 0 383.326 3.464 50 5 GGBARN Cc1cc(N2CCC(Cc3ccccc3)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1 ZINC000005251751 220849764 /nfs/dbraw/zinc/84/97/64/220849764.db2.gz JYIFXVPIRRNIRQ-UHFFFAOYSA-N 0 0 378.436 3.338 50 5 GGBARN CCOc1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)c([N+](=O)[O-])c1 ZINC000005482727 220876071 /nfs/dbraw/zinc/87/60/71/220876071.db2.gz HBNJEPRQBIBPNT-UHFFFAOYSA-N 0 0 394.387 3.100 50 5 GGBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000005753749 220895617 /nfs/dbraw/zinc/89/56/17/220895617.db2.gz WXPVDBWFZJRVOG-SFHVURJKSA-N 0 0 380.404 3.478 50 5 GGBARN COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] ZINC000006315010 220928774 /nfs/dbraw/zinc/92/87/74/220928774.db2.gz MGOZGWUFAGVOEV-UHFFFAOYSA-N 0 0 392.375 3.226 50 5 GGBARN O=C(NCCNC(=O)c1cccs1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000008402044 221039503 /nfs/dbraw/zinc/03/95/03/221039503.db2.gz GJXYNSAJVGZJLE-UHFFFAOYSA-N 0 0 385.401 3.076 50 5 GGBARN CCOCCCn1c(-c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)n[nH]c1=S ZINC000008477673 221042294 /nfs/dbraw/zinc/04/22/94/221042294.db2.gz FUVSZZDVVDIRRJ-UHFFFAOYSA-N 0 0 388.453 3.187 50 5 GGBARN CCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1 ZINC000008684584 221049996 /nfs/dbraw/zinc/04/99/96/221049996.db2.gz ZHDOVUCAUPFVHL-SECBINFHSA-N 0 0 396.450 3.051 50 5 GGBARN CCn1c(=O)c([N+](=O)[O-])c(N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000008739909 221053726 /nfs/dbraw/zinc/05/37/26/221053726.db2.gz WXLTXMUIYWEORX-UHFFFAOYSA-N 0 0 396.422 3.395 50 5 GGBARN O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009191388 221073911 /nfs/dbraw/zinc/07/39/11/221073911.db2.gz NNQRANRXNCDEHZ-UHFFFAOYSA-N 0 0 396.384 3.265 50 5 GGBARN O=C(NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000008982056 221067309 /nfs/dbraw/zinc/06/73/09/221067309.db2.gz ZCUBYUVYSRVMEZ-NSHDSACASA-N 0 0 391.786 3.170 50 5 GGBARN Cc1cccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000009067667 221068849 /nfs/dbraw/zinc/06/88/49/221068849.db2.gz HYAVMLAENHHWDP-GOSISDBHSA-N 0 0 380.404 3.478 50 5 GGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1N1CCOCC1 ZINC000009668714 221088308 /nfs/dbraw/zinc/08/83/08/221088308.db2.gz KHVRAQNSJDJGOO-UHFFFAOYSA-N 0 0 391.811 3.102 50 5 GGBARN CCn1c(CNC(=O)c2ccco2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009699039 221090209 /nfs/dbraw/zinc/09/02/09/221090209.db2.gz LSUWKGDJQGNFSF-UHFFFAOYSA-N 0 0 387.421 3.022 50 5 GGBARN CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(OC(=O)c3cccc([N+](=O)[O-])c3C)=C[C@H]12 ZINC000011565796 221117030 /nfs/dbraw/zinc/11/70/30/221117030.db2.gz ZVIFKQHEDHBMBB-WMZOPIPTSA-N 0 0 398.415 3.281 50 5 GGBARN CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(OC(=O)c3cccc([N+](=O)[O-])c3C)=C[C@H]12 ZINC000011565795 221117115 /nfs/dbraw/zinc/11/71/15/221117115.db2.gz ZVIFKQHEDHBMBB-FUHWJXTLSA-N 0 0 398.415 3.281 50 5 GGBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000011612121 221117472 /nfs/dbraw/zinc/11/74/72/221117472.db2.gz UWPDPYBGYZENRM-UHFFFAOYSA-N 0 0 380.363 3.435 50 5 GGBARN CC[C@H](C)NC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1ccccc12 ZINC000011692074 221121201 /nfs/dbraw/zinc/12/12/01/221121201.db2.gz MPXOXOGFYWITGD-LBPRGKRZSA-N 0 0 385.427 3.406 50 5 GGBARN O=C(C[C@H]1SC(=O)N(Cc2ccccc2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012136853 221157996 /nfs/dbraw/zinc/15/79/96/221157996.db2.gz CQTLFVYNMWBULK-OAHLLOKOSA-N 0 0 385.401 3.188 50 5 GGBARN O=C1N[C@]2(CS1)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(c3ccccc3)=NN12 ZINC000012273884 221174199 /nfs/dbraw/zinc/17/41/99/221174199.db2.gz KYHORIBEIFAIAF-YJBOKZPZSA-N 0 0 382.401 3.249 50 5 GGBARN O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2cnn(Cc3ccc4c(c3)OCO4)c2N1 ZINC000012428887 221191225 /nfs/dbraw/zinc/19/12/25/221191225.db2.gz QTEFKPLDRYBVCM-OAHLLOKOSA-N 0 0 392.371 3.042 50 5 GGBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=c2[nH]ncc3ccccc32)c2ncccc12 ZINC000013576486 221274182 /nfs/dbraw/zinc/27/41/82/221274182.db2.gz SPFNDBITVSZNEN-UHFFFAOYSA-N 0 0 377.320 3.433 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O ZINC000013847264 221291640 /nfs/dbraw/zinc/29/16/40/221291640.db2.gz NTLBRXUWCRWLSP-UHFFFAOYSA-N 0 0 391.449 3.088 50 5 GGBARN CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000014831672 221317143 /nfs/dbraw/zinc/31/71/43/221317143.db2.gz QWGWFECQUNEPOF-UHFFFAOYSA-N 0 0 386.433 3.460 50 5 GGBARN O=C1c2cc([N+](=O)[O-])ccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000015636284 221337512 /nfs/dbraw/zinc/33/75/12/221337512.db2.gz NHPOHTBEDNJLTQ-UHFFFAOYSA-N 0 0 379.416 3.036 50 5 GGBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000017086050 221379792 /nfs/dbraw/zinc/37/97/92/221379792.db2.gz ZVDYILPCOVPBGX-VPTHRUTESA-N 0 0 387.417 3.364 50 5 GGBARN O=C(Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)OCO2 ZINC000017179988 221381143 /nfs/dbraw/zinc/38/11/43/221381143.db2.gz PKJSPXBXXZUTMC-UHFFFAOYSA-N 0 0 384.373 3.018 50 5 GGBARN Cc1ccc(/C=C/c2nc3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1 ZINC000016735434 221369697 /nfs/dbraw/zinc/36/96/97/221369697.db2.gz OEKTTWCZHOQSGG-LWINHUFBSA-N 0 0 390.424 3.086 50 5 GGBARN Cc1ccccc1Cn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000017077910 221377985 /nfs/dbraw/zinc/37/79/85/221377985.db2.gz LFYZAXHJLUUDJI-UHFFFAOYSA-N 0 0 381.348 3.309 50 5 GGBARN O=c1[nH]c(-c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)nc2sc3c(c21)CCCC3 ZINC000017081250 221378613 /nfs/dbraw/zinc/37/86/13/221378613.db2.gz OJUMEAGOZLCEMW-UHFFFAOYSA-N 0 0 397.416 3.276 50 5 GGBARN Cc1ccc(N2CCN(C(=O)c3c[nH]nc3-c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000072328761 136168232 /nfs/dbraw/zinc/16/82/32/136168232.db2.gz KZAHTLJBHJUTLQ-UHFFFAOYSA-N 0 0 391.431 3.256 50 5 GGBARN Cc1ccc(N2C(=O)c3cccc4c(NCCO)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000095470807 136179358 /nfs/dbraw/zinc/17/93/58/136179358.db2.gz CUEDAELKQGXEMI-UHFFFAOYSA-N 0 0 391.383 3.261 50 5 GGBARN Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1N1CCCCC1=O ZINC000005330131 136194688 /nfs/dbraw/zinc/19/46/88/136194688.db2.gz QAZCJHFGRBHTOP-UHFFFAOYSA-N 0 0 389.433 3.221 50 5 GGBARN COc1cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c([N+](=O)[O-])cc1OC ZINC000005441636 136194887 /nfs/dbraw/zinc/19/48/87/136194887.db2.gz KTFSGQSRZCGAHT-UHFFFAOYSA-N 0 0 399.403 3.381 50 5 GGBARN CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000004121244 136196672 /nfs/dbraw/zinc/19/66/72/136196672.db2.gz CQKPCQVJLFDUTM-UHFFFAOYSA-N 0 0 396.447 3.214 50 5 GGBARN CN1C2=C(C(=O)N(c3ccc([N+](=O)[O-])cc3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000035326657 221818741 /nfs/dbraw/zinc/81/87/41/221818741.db2.gz XKPRWRCDVDZZIA-KRWDZBQOSA-N 0 0 398.806 3.245 50 5 GGBARN Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(CCCN1CCCC1=O)CO2 ZINC000057143196 222029812 /nfs/dbraw/zinc/02/98/12/222029812.db2.gz PBQNNGSMVIRQHQ-UHFFFAOYSA-N 0 0 392.455 3.419 50 5 GGBARN O=C(CNc1ccccc1I)c1ccc([N+](=O)[O-])cc1 ZINC000059371042 222055828 /nfs/dbraw/zinc/05/58/28/222055828.db2.gz GSDJEKPYKHDOCQ-UHFFFAOYSA-N 0 0 382.157 3.494 50 5 GGBARN COC(=O)c1ccc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000063110872 222065687 /nfs/dbraw/zinc/06/56/87/222065687.db2.gz SRAQDWGSKGRXLC-UHFFFAOYSA-N 0 0 379.413 3.193 50 5 GGBARN CSc1ccc(CNC(=O)c2ccc3nc4ccccc4c(=O)n3c2)cc1 ZINC000071113760 222178891 /nfs/dbraw/zinc/17/88/91/222178891.db2.gz GHMXYIGZEZWWNM-UHFFFAOYSA-N 0 0 375.453 3.500 50 5 GGBARN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccc[nH]c1=O ZINC000085879589 222325002 /nfs/dbraw/zinc/32/50/02/222325002.db2.gz SMXXVSIMGNURKQ-UHFFFAOYSA-N 0 0 376.372 3.266 50 5 biogenic GGBARN O=[N+]([O-])c1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nnnn32)cc1 ZINC000101070138 222466703 /nfs/dbraw/zinc/46/67/03/222466703.db2.gz CZHNBGJHXJYUKO-OAHLLOKOSA-N 0 0 399.208 3.400 50 5 GGBARN CC(C)c1ccccc1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004757498 519846849 /nfs/dbraw/zinc/84/68/49/519846849.db2.gz JBCYFQGJPZKFBL-UHFFFAOYSA-N 0 0 383.448 3.446 50 5 GGBARN O=C(c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1)N1CCc2ccccc21 ZINC000010187982 526659773 /nfs/dbraw/zinc/65/97/73/526659773.db2.gz YXLVYYQETQPZDR-UHFFFAOYSA-N 0 0 375.384 3.008 50 5 GGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(I)c1 ZINC000001165132 564184414 /nfs/dbraw/zinc/18/44/14/564184414.db2.gz OHECHEBTHQRROW-UHFFFAOYSA-N 0 0 398.156 3.217 50 5 GGBARN O=[N+]([O-])c1c2nonc2ccc1Nc1ccc(I)cc1 ZINC000005335711 564215808 /nfs/dbraw/zinc/21/58/08/564215808.db2.gz NNURMGBFWVWAQK-UHFFFAOYSA-N 0 0 382.117 3.479 50 5 GGBARN CO[C@@H]1C[C@@H]2[C@H](C[C@@]1(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C ZINC000004104765 560196980 /nfs/dbraw/zinc/19/69/80/560196980.db2.gz LKISZDGHIQPGMP-BASYENTBSA-N 0 0 378.381 3.500 50 5 biogenic,in-vitro GGBARN COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br ZINC000001122180 564183345 /nfs/dbraw/zinc/18/33/45/564183345.db2.gz BXVOIWULLJLPDZ-UHFFFAOYSA-N 0 0 387.211 3.167 50 5 GGBARN Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001186269 564184970 /nfs/dbraw/zinc/18/49/70/564184970.db2.gz OOHZLJQLODPNET-UHFFFAOYSA-N 0 0 379.825 3.449 50 5 GGBARN CCC[C@H](C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002209464 564186264 /nfs/dbraw/zinc/18/62/64/564186264.db2.gz WEEIACNYUMMZHT-JTQLQIEISA-N 0 0 383.451 3.259 50 5 GGBARN O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)Nc1ccc(Br)cc1F ZINC000002731090 564189754 /nfs/dbraw/zinc/18/97/54/564189754.db2.gz MRPXJOYIUJIPIZ-UHFFFAOYSA-N 0 0 391.584 3.375 50 5 GGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1 ZINC000002872417 564191893 /nfs/dbraw/zinc/19/18/93/564191893.db2.gz MCUNXFPFIXDMHN-UHFFFAOYSA-N 0 0 386.882 3.460 50 5 GGBARN NS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000002981293 564192318 /nfs/dbraw/zinc/19/23/18/564192318.db2.gz ZLHKIDPSDUZIKD-UHFFFAOYSA-N 0 0 376.419 3.109 50 5 GGBARN O=C(COc1ccc(Br)cc1)OCCOc1ccc([N+](=O)[O-])cc1 ZINC000004070102 564200519 /nfs/dbraw/zinc/20/05/19/564200519.db2.gz LYAJOQWIUAAYLT-UHFFFAOYSA-N 0 0 396.193 3.358 50 5 GGBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cccc(Cl)c2)n1C ZINC000004386111 564203391 /nfs/dbraw/zinc/20/33/91/564203391.db2.gz QRWFWVGCNZWIMD-UHFFFAOYSA-N 0 0 378.845 3.222 50 5 GGBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000004550729 564203767 /nfs/dbraw/zinc/20/37/67/564203767.db2.gz QGSBGDYDUAZFDY-UHFFFAOYSA-N 0 0 380.223 3.484 50 5 GGBARN O=[N+]([O-])c1ccc(NCCCCNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000004561716 564204358 /nfs/dbraw/zinc/20/43/58/564204358.db2.gz HNFNWTYVKJLFEK-UHFFFAOYSA-N 0 0 383.857 3.419 50 5 GGBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cnn2cc(Br)cnc12 ZINC000004811158 564207183 /nfs/dbraw/zinc/20/71/83/564207183.db2.gz TWPHSAZITRTTIV-UHFFFAOYSA-N 0 0 396.588 3.306 50 5 GGBARN O=C(c1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004846141 564208521 /nfs/dbraw/zinc/20/85/21/564208521.db2.gz VTLWJAZWIUIITC-UHFFFAOYSA-N 0 0 391.221 3.425 50 5 GGBARN O=[N+]([O-])c1ccc(NC(=S)NNC(=S)Nc2ccc(Cl)cc2)cc1 ZINC000004999153 564210826 /nfs/dbraw/zinc/21/08/26/564210826.db2.gz VOLULTJZXZPKKH-UHFFFAOYSA-N 0 0 381.870 3.436 50 5 GGBARN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2F)c1 ZINC000005059510 564211708 /nfs/dbraw/zinc/21/17/08/564211708.db2.gz HWNHWNQJMDCRPD-UHFFFAOYSA-N 0 0 375.175 3.297 50 5 GGBARN O=C(Nc1ccc(Br)cc1Br)c1n[nH]cc1[N+](=O)[O-] ZINC000005642264 564218863 /nfs/dbraw/zinc/21/88/63/564218863.db2.gz VQNDUFQAMTWQHD-UHFFFAOYSA-N 0 0 389.991 3.095 50 5 GGBARN CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000034613421 564413975 /nfs/dbraw/zinc/41/39/75/564413975.db2.gz SSRDVUJPBHVBFR-UHFFFAOYSA-N 0 0 386.246 3.414 50 5 GGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 ZINC000036612451 564417257 /nfs/dbraw/zinc/41/72/57/564417257.db2.gz WZEVHABXCBLBAF-UHFFFAOYSA-N 0 0 379.825 3.251 50 5 GGBARN CC[C@@H](C)n1c(=N)c(C(=O)NC2CCCC2)cc2c1nc1c(C)cccn1c2=O ZINC000100662746 570274247 /nfs/dbraw/zinc/27/42/47/570274247.db2.gz SPBXHVJEXRAAKM-CQSZACIVSA-N 0 0 393.491 3.080 50 5 GGBARN Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004831930 570305367 /nfs/dbraw/zinc/30/53/67/570305367.db2.gz PFTQNMGUOWNFGB-UHFFFAOYSA-N 0 0 397.836 3.464 50 5 GGBARN COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)[nH]2)c([N+](=O)[O-])c1 ZINC000004831934 570305749 /nfs/dbraw/zinc/30/57/49/570305749.db2.gz FXPKVWIPBQHTNL-UHFFFAOYSA-N 0 0 399.432 3.043 50 5 GGBARN O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000004832123 570307452 /nfs/dbraw/zinc/30/74/52/570307452.db2.gz PHSLQZMFMKKTJP-LFIBNONCSA-N 0 0 397.412 3.337 50 5 GGBARN O=C(NCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1 ZINC000004844188 570313756 /nfs/dbraw/zinc/31/37/56/570313756.db2.gz HYPORYNNWVFEHU-QGOAFFKASA-N 0 0 391.383 3.275 50 5 GGBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004852339 570346849 /nfs/dbraw/zinc/34/68/49/570346849.db2.gz FCMYTJOHMDVUCN-UHFFFAOYSA-N 0 0 385.464 3.130 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@@H]1c1ccccc1 ZINC000004853798 570348758 /nfs/dbraw/zinc/34/87/58/570348758.db2.gz RUZJICRDFDROSN-FQEVSTJZSA-N 0 0 397.456 3.499 50 5 aggregator GGBARN COc1ccc(OC)c(Nc2nc(NC3CCCCC3)nc(N)c2[N+](=O)[O-])c1 ZINC000006274943 570357256 /nfs/dbraw/zinc/35/72/56/570357256.db2.gz FNKWUIBYTDUWQU-UHFFFAOYSA-N 0 0 388.428 3.472 50 5 GGBARN O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004903821 570359668 /nfs/dbraw/zinc/35/96/68/570359668.db2.gz PPXADPJBAMCAPE-UHFFFAOYSA-N 0 0 391.796 3.424 50 5 GGBARN Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000035448411 570361218 /nfs/dbraw/zinc/36/12/18/570361218.db2.gz LYEDHFDVXRGYLO-UHFFFAOYSA-N 0 0 378.432 3.389 50 5 GGBARN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])CC(=O)N2 ZINC000004913739 570362756 /nfs/dbraw/zinc/36/27/56/570362756.db2.gz VOTZSQVAULQOSR-JTQLQIEISA-N 0 0 388.376 3.103 50 5 GGBARN CCCCC(=O)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004983900 570389390 /nfs/dbraw/zinc/38/93/90/570389390.db2.gz ZLVXJTGAQUJXNA-UHFFFAOYSA-N 0 0 378.448 3.173 50 5 GGBARN O=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)[C@H]1COc2ccccc2O1 ZINC000005016772 570394909 /nfs/dbraw/zinc/39/49/09/570394909.db2.gz IVMZINMYKORYAH-QGZVFWFLSA-N 0 0 397.412 3.421 50 5 GGBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1ccc2ccccc2c1 ZINC000005013345 570395876 /nfs/dbraw/zinc/39/58/76/570395876.db2.gz XIGCTNCOEAIMRF-UHFFFAOYSA-N 0 0 390.351 3.087 50 5 GGBARN CCOc1ccc2c(c1)S[C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N2 ZINC000005013466 570396082 /nfs/dbraw/zinc/39/60/82/570396082.db2.gz XFFAQIDOTSXFIM-MRXNPFEDSA-N 0 0 387.417 3.435 50 5 GGBARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000005027970 570398915 /nfs/dbraw/zinc/39/89/15/570398915.db2.gz KWFBVEATMWFFBA-UHFFFAOYSA-N 0 0 378.816 3.235 50 5 GGBARN COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1=O ZINC000005028131 570398997 /nfs/dbraw/zinc/39/89/97/570398997.db2.gz QSZWIRJGMDXONV-NSHDSACASA-N 0 0 389.795 3.248 50 5 GGBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c5cc(F)ccc5[nH]c43)CC2)cc1 ZINC000005024400 570399091 /nfs/dbraw/zinc/39/90/91/570399091.db2.gz ORHKGXJUYCNZNI-UHFFFAOYSA-N 0 0 392.394 3.485 50 5 GGBARN CC(C)Cn1c2ncn(C[C@H]3CCCO3)c(=O)c2c2nc3ccccc3nc21 ZINC000005030601 570400778 /nfs/dbraw/zinc/40/07/78/570400778.db2.gz NJLBQTDJNFYDDO-CQSZACIVSA-N 0 0 377.448 3.129 50 5 GGBARN CCc1ccc(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000005054694 570406564 /nfs/dbraw/zinc/40/65/64/570406564.db2.gz YQOFATMKMGSSMY-UHFFFAOYSA-N 0 0 393.399 3.200 50 5 GGBARN COc1ccc(C)cc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005063020 570409070 /nfs/dbraw/zinc/40/90/70/570409070.db2.gz ZAKSEQAXOLETET-UHFFFAOYSA-N 0 0 386.477 3.431 50 5 GGBARN CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000005077663 570411287 /nfs/dbraw/zinc/41/12/87/570411287.db2.gz CIASMTMOEAZEGF-UHFFFAOYSA-N 0 0 399.428 3.007 50 5 GGBARN CCOc1cc(OCC)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000005090865 570414893 /nfs/dbraw/zinc/41/48/93/570414893.db2.gz FBBAHJYWSFWIOZ-UHFFFAOYSA-N 0 0 399.447 3.355 50 5 GGBARN COc1ccc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000005094224 570415143 /nfs/dbraw/zinc/41/51/43/570415143.db2.gz XGEXHLPBKYLOQS-UHFFFAOYSA-N 0 0 393.827 3.497 50 5 GGBARN Nc1nc(N2CCCC2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000005119893 570420519 /nfs/dbraw/zinc/42/05/19/570420519.db2.gz COGXVVBYARASBV-UHFFFAOYSA-N 0 0 382.468 3.026 50 5 GGBARN COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1 ZINC000005140590 570425646 /nfs/dbraw/zinc/42/56/46/570425646.db2.gz IEKFVPPBMAJNCZ-UHFFFAOYSA-N 0 0 382.380 3.471 50 5 GGBARN Cn1c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)cc5oc43)cc2n(C)c1=O ZINC000218214568 570457322 /nfs/dbraw/zinc/45/73/22/570457322.db2.gz QOONGZAOTXWMTR-UHFFFAOYSA-N 0 0 385.383 3.420 50 5 GGBARN O=c1[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c2ccccc12 ZINC000006668126 570486976 /nfs/dbraw/zinc/48/69/76/570486976.db2.gz XHQXQHSOCPPOCF-UHFFFAOYSA-N 0 0 376.437 3.433 50 5 GGBARN C[C@H]1CCCN(c2nc(NCc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])C1 ZINC000005177834 570494520 /nfs/dbraw/zinc/49/45/20/570494520.db2.gz GMLUCWYOCAXFGZ-NSHDSACASA-N 0 0 376.848 3.469 50 5 GGBARN COc1cccc2sc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc21 ZINC000005181743 570496052 /nfs/dbraw/zinc/49/60/52/570496052.db2.gz JZXQCSICKCJFKE-UHFFFAOYSA-N 0 0 398.444 3.176 50 5 GGBARN Cc1ccc(OC(C)(C)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000006613732 570504616 /nfs/dbraw/zinc/50/46/16/570504616.db2.gz JMTIIDYYCITNHI-UHFFFAOYSA-N 0 0 383.448 3.409 50 5 GGBARN CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000005241288 570525628 /nfs/dbraw/zinc/52/56/28/570525628.db2.gz AKZJEHNDIOSJJP-UHFFFAOYSA-N 0 0 391.430 3.250 50 5 GGBARN CCC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000006662690 570526066 /nfs/dbraw/zinc/52/60/66/570526066.db2.gz FPJANXREXFDSPX-SFHVURJKSA-N 0 0 382.372 3.008 50 5 GGBARN CCCC[C@H](CC)C[NH2+][C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-] ZINC000005258395 570527841 /nfs/dbraw/zinc/52/78/41/570527841.db2.gz LZVKCQWEOXLAKJ-WMLDXEAASA-N 0 0 379.457 3.491 50 5 GGBARN O=c1nc(SCc2cccc([N+](=O)[O-])c2)c2c(n1Cc1ccncc1)CCC2 ZINC000005264409 570532521 /nfs/dbraw/zinc/53/25/21/570532521.db2.gz LIMKZQWRECQCDE-UHFFFAOYSA-N 0 0 394.456 3.376 50 5 GGBARN O=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccncc1)CCC2 ZINC000005264216 570532588 /nfs/dbraw/zinc/53/25/88/570532588.db2.gz AGTGGHTYIHICNU-UHFFFAOYSA-N 0 0 394.456 3.376 50 5 GGBARN COc1cccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000005270706 570546670 /nfs/dbraw/zinc/54/66/70/570546670.db2.gz GKJWCLNWWSNHIL-UHFFFAOYSA-N 0 0 379.372 3.066 50 5 GGBARN CCOc1ccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000005270712 570546710 /nfs/dbraw/zinc/54/67/10/570546710.db2.gz KFSQFYLTWHSCCG-UHFFFAOYSA-N 0 0 393.399 3.456 50 5 GGBARN O=C(Nc1ncc([N+](=O)[O-])s1)c1cccn(Cc2cccc(Cl)c2)c1=O ZINC000005270642 570546817 /nfs/dbraw/zinc/54/68/17/570546817.db2.gz XRPJHZZSJITBNV-UHFFFAOYSA-N 0 0 390.808 3.167 50 5 GGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2 ZINC000004320446 570560363 /nfs/dbraw/zinc/56/03/63/570560363.db2.gz KRTBSAPNDXTNMU-UHFFFAOYSA-N 0 0 394.493 3.167 50 5 GGBARN Cc1ccc(Oc2ccc3c4c2cccc4C(=O)N(CCO)C3=O)c([N+](=O)[O-])c1 ZINC000005380032 570566199 /nfs/dbraw/zinc/56/61/99/570566199.db2.gz UWLTXCKUXSKUIM-UHFFFAOYSA-N 0 0 392.367 3.437 50 5 GGBARN Cc1nc2c(c3nc4ccccc4nc3n2CC(C)C)c(=O)n1C[C@@H]1CCCO1 ZINC000004326211 570567052 /nfs/dbraw/zinc/56/70/52/570567052.db2.gz PKKBHNVEGNAQRH-HNNXBMFYSA-N 0 0 391.475 3.438 50 5 GGBARN COc1cccc2c(=O)c3c(nc(SC)n(Cc4ccccc4)c3=O)oc12 ZINC000006756107 570573177 /nfs/dbraw/zinc/57/31/77/570573177.db2.gz MKQQHTPOTXLHKR-UHFFFAOYSA-N 0 0 380.425 3.282 50 5 GGBARN Cc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)c(C)c1 ZINC000005400787 570586358 /nfs/dbraw/zinc/58/63/58/570586358.db2.gz FLJOFBMOUXIQLO-UHFFFAOYSA-N 0 0 378.388 3.074 50 5 GGBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000004599923 570621264 /nfs/dbraw/zinc/62/12/64/570621264.db2.gz IOQQBRBUIIZKBQ-UHFFFAOYSA-N 0 0 382.401 3.485 50 5 GGBARN COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000004599632 570621276 /nfs/dbraw/zinc/62/12/76/570621276.db2.gz BGZYWBRZLLQVGW-UHFFFAOYSA-N 0 0 375.812 3.219 50 5 GGBARN CCCCC[C@H]1C[C@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000004600871 570647635 /nfs/dbraw/zinc/64/76/35/570647635.db2.gz WORCYIYHCAMEQJ-DOMZBBRYSA-N 0 0 393.465 3.310 50 5 GGBARN COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1 ZINC000004607986 570648568 /nfs/dbraw/zinc/64/85/68/570648568.db2.gz PIYVFQINKGUIPP-UHFFFAOYSA-N 0 0 375.406 3.047 50 5 GGBARN Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc([N+](=O)[O-])cc4)sc3nc12 ZINC000004605104 570661392 /nfs/dbraw/zinc/66/13/92/570661392.db2.gz ORNFMKYEGOLADZ-UHFFFAOYSA-N 0 0 380.385 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O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2nc(-c3ccco3)cs2)CC1 ZINC000023137286 570916555 /nfs/dbraw/zinc/91/65/55/570916555.db2.gz VOZPZVLVUBADQN-UHFFFAOYSA-N 0 0 398.444 3.269 50 5 GGBARN Cc1ccc2cc(CCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)[nH]c2c1 ZINC000004032844 570918933 /nfs/dbraw/zinc/91/89/33/570918933.db2.gz HTNHDGVCWZBACV-UHFFFAOYSA-N 0 0 385.807 3.371 50 5 GGBARN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cccc([N+](=O)[O-])c2)N1C(C)=O ZINC000004046633 570925001 /nfs/dbraw/zinc/92/50/01/570925001.db2.gz KESMRDQTEMEIAJ-AZUAARDMSA-N 0 0 393.399 3.112 50 5 biogenic GGBARN C[C@@]12c3[nH]c4ccccc4c3CCN1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000004073321 570930246 /nfs/dbraw/zinc/93/02/46/570930246.db2.gz LHHKVCMLXKQVKK-FQEVSTJZSA-N 0 0 376.372 3.316 50 5 biogenic GGBARN O=C([N-]c1nnc(CC2CCCC2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002110502 570950308 /nfs/dbraw/zinc/95/03/08/570950308.db2.gz CHVHMADAUBHLKI-UHFFFAOYSA-N 0 0 377.382 3.340 50 5 GGBARN 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ZINC000004753698 570965852 /nfs/dbraw/zinc/96/58/52/570965852.db2.gz SVWUEMUPMITTEB-IBGZPJMESA-N 0 0 392.415 3.209 50 5 GGBARN Cn1nc(-c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000004164359 570968659 /nfs/dbraw/zinc/96/86/59/570968659.db2.gz XUJXDHQDZRSXAS-CQSZACIVSA-N 0 0 380.404 3.100 50 5 GGBARN Cn1nc(-c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000004164350 570968665 /nfs/dbraw/zinc/96/86/65/570968665.db2.gz XUJXDHQDZRSXAS-AWEZNQCLSA-N 0 0 380.404 3.100 50 5 GGBARN O=C(COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCC1 ZINC000033325112 570979440 /nfs/dbraw/zinc/97/94/40/570979440.db2.gz YEXVJLQVGFHQFX-UHFFFAOYSA-N 0 0 394.387 3.313 50 5 GGBARN COc1ccc(-c2noc(CCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1OC ZINC000004784023 570986144 /nfs/dbraw/zinc/98/61/44/570986144.db2.gz NMDBUGSTWSQJRR-UHFFFAOYSA-N 0 0 398.375 3.233 50 5 GGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2ccccc2)[nH]1 ZINC000004809716 570995726 /nfs/dbraw/zinc/99/57/26/570995726.db2.gz 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CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2C[C@H]2CCCO2)c1=O ZINC000002404061 1398309333 /nfs/dbraw/zinc/30/93/33/1398309333.db2.gz BUUDTUDKWXKGRK-UONOGXRCSA-N 0 0 377.448 3.444 50 5 GGBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2C[C@@H]2CCCO2)c1=O ZINC000002404062 1398309488 /nfs/dbraw/zinc/30/94/88/1398309488.db2.gz BUUDTUDKWXKGRK-KGLIPLIRSA-N 0 0 377.448 3.444 50 5 GGBARN O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000002707042 1398317163 /nfs/dbraw/zinc/31/71/63/1398317163.db2.gz DEPZODZJENEUMX-CYVLTUHYSA-N 0 0 379.416 3.378 50 5 GGBARN CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002701049 1398317234 /nfs/dbraw/zinc/31/72/34/1398317234.db2.gz GACBASUTDFWVGC-HIFRSBDPSA-N 0 0 389.433 3.197 50 5 GGBARN CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002701047 1398317600 /nfs/dbraw/zinc/31/76/00/1398317600.db2.gz GACBASUTDFWVGC-ZFWWWQNUSA-N 0 0 389.433 3.197 50 5 GGBARN O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccc(F)cc2)c1 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