smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000653801 551513432 /nfs/dbraw/zinc/51/34/32/551513432.db2.gz QHTRJDBKOWOGLA-UHFFFAOYSA-N 0 0 570.624 3.165 50 5 KGBARN O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)C12C[C@H]3C[C@@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2 ZINC000000689135 551526742 /nfs/dbraw/zinc/52/67/42/551526742.db2.gz YCROODFUEYSMAS-NYRSABAFSA-N 0 0 559.421 3.355 50 5 KGBARN COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000853208 551550206 /nfs/dbraw/zinc/55/02/06/551550206.db2.gz WTNCQMJRJLLXFO-UHFFFAOYSA-N 0 0 515.544 3.132 50 5 KGBARN COc1ccc(OC)c(-n2c(=O)c3ccc4c(=O)n(-c5cc(OC)ccc5OC)c(=O)c5ccc(c2=O)c3c45)c1 ZINC000001108153 551610546 /nfs/dbraw/zinc/61/05/46/551610546.db2.gz VKHFHRNDRSIUBU-UHFFFAOYSA-N 0 0 538.512 3.078 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000001127713 551614446 /nfs/dbraw/zinc/61/44/46/551614446.db2.gz AHHWJXWLNSYHQJ-UHFFFAOYSA-N 0 0 517.491 3.348 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000001128900 551614956 /nfs/dbraw/zinc/61/49/56/551614956.db2.gz ISGHVOLDXZUYCS-UHFFFAOYSA-N 0 0 501.517 3.455 50 5 KGBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2OC)cc1 ZINC000001142048 551617375 /nfs/dbraw/zinc/61/73/75/551617375.db2.gz ZLPUGJIQYMRQKY-UHFFFAOYSA-N 0 0 501.517 3.455 50 5 KGBARN CC(=O)c1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)c5ccc(c2=O)c3c45)cc1 ZINC000001211998 551625341 /nfs/dbraw/zinc/62/53/41/551625341.db2.gz BHCBDJVYICEQCX-UHFFFAOYSA-N 0 0 502.482 3.449 50 5 KGBARN CC(=O)c1cccc(-n2c(=O)c3ccc4c(=O)n(-c5cccc(C(C)=O)c5)c(=O)c5ccc(c2=O)c3c45)c1 ZINC000001234081 551629766 /nfs/dbraw/zinc/62/97/66/551629766.db2.gz LQQFIVPTCDBTNZ-UHFFFAOYSA-N 0 0 502.482 3.449 50 5 KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccc(OC)c(OC)c3)c2=N)cc1OC ZINC000001319148 551640959 /nfs/dbraw/zinc/64/09/59/551640959.db2.gz QWABJQQGMVYILF-UHFFFAOYSA-N 0 0 583.645 3.378 50 5 biogenic KGBARN CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001425271 551669312 /nfs/dbraw/zinc/66/93/12/551669312.db2.gz JJTDUVVTVOJAQS-SFHVURJKSA-N 0 0 522.299 3.483 50 5 KGBARN CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001425272 551669291 /nfs/dbraw/zinc/66/92/91/551669291.db2.gz JJTDUVVTVOJAQS-GOSISDBHSA-N 0 0 522.299 3.483 50 5 KGBARN CN(C)c1ccc(-n2c(=O)c3ccc4c5c(ccc(c35)c2=O)c(=O)n(-c2ccc(N(C)C)cc2)c4=O)cc1 ZINC000001445576 551673838 /nfs/dbraw/zinc/67/38/38/551673838.db2.gz KSRJSCXLSWNHFJ-UHFFFAOYSA-N 0 0 504.546 3.176 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001768596 551695477 /nfs/dbraw/zinc/69/54/77/551695477.db2.gz GSHFCIRHKMUXQO-OLROSQPISA-N 0 0 501.923 3.499 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001768601 551695495 /nfs/dbraw/zinc/69/54/95/551695495.db2.gz GSHFCIRHKMUXQO-ZMUHTPIZSA-N 0 0 501.923 3.499 50 5 KGBARN Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC(C(=O)c4ccc([N+](=O)[O-])cc4)(C3)C2)cc1 ZINC000001838784 551713033 /nfs/dbraw/zinc/71/30/33/551713033.db2.gz GAAINDDUVSEEHA-UHFFFAOYSA-N 0 0 584.676 3.007 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001879301 551723897 /nfs/dbraw/zinc/72/38/97/551723897.db2.gz LRQGJSAJNSRXCP-UHFFFAOYSA-N 0 0 561.536 3.246 50 5 KGBARN CCOC(=O)c1c(C)c(C(=O)OC(C)C)sc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001904024 551731706 /nfs/dbraw/zinc/73/17/06/551731706.db2.gz DBLMIHWRENLTSZ-UHFFFAOYSA-N 0 0 517.516 3.331 50 5 aggregator KGBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000001917144 551733627 /nfs/dbraw/zinc/73/36/27/551733627.db2.gz XQBRWAFUCLHHKM-UHFFFAOYSA-N 0 0 521.869 3.257 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002058878 551740923 /nfs/dbraw/zinc/74/09/23/551740923.db2.gz WXNCQVSNNIZFDA-RWTNITNYSA-N 0 0 551.577 3.031 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002058880 551740917 /nfs/dbraw/zinc/74/09/17/551740917.db2.gz WXNCQVSNNIZFDA-MFUBYVTQSA-N 0 0 551.577 3.031 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059006 551741003 /nfs/dbraw/zinc/74/10/03/551741003.db2.gz BQIXLLKPAYRUIB-AFHVAHMMSA-N 0 0 586.420 3.394 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059008 551741021 /nfs/dbraw/zinc/74/10/21/551741021.db2.gz BQIXLLKPAYRUIB-ZRELAVNMSA-N 0 0 586.420 3.394 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccccc1Cl ZINC000002121481 551770912 /nfs/dbraw/zinc/77/09/12/551770912.db2.gz AOXHFUTXVRRYSI-YOGOOIESSA-N 0 0 527.942 3.089 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000002121486 551770903 /nfs/dbraw/zinc/77/09/03/551770903.db2.gz AOXHFUTXVRRYSI-WQLLJXGDSA-N 0 0 527.942 3.089 50 5 KGBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000002135658 551773497 /nfs/dbraw/zinc/77/34/97/551773497.db2.gz FTHKGHUHDABXSF-UHFFFAOYSA-N 0 0 531.528 3.439 50 5 KGBARN O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002140252 551774906 /nfs/dbraw/zinc/77/49/06/551774906.db2.gz JZJULXMEXPMZDE-CFZJUORYSA-N 0 0 544.848 3.176 50 5 biogenic KGBARN O=C(N[C@H](NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002140254 551774927 /nfs/dbraw/zinc/77/49/27/551774927.db2.gz JZJULXMEXPMZDE-BBEJJTJUSA-N 0 0 544.848 3.176 50 5 biogenic KGBARN COC(=O)c1c(OC)ccc(NC(=O)NC(=O)c2c(OC)c(Br)cc([N+](=O)[O-])c2OC)c1OC ZINC000002163224 551781368 /nfs/dbraw/zinc/78/13/68/551781368.db2.gz LTYCHLGYUWKZJT-UHFFFAOYSA-N 0 0 542.295 3.140 50 5 KGBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000002168413 551781914 /nfs/dbraw/zinc/78/19/14/551781914.db2.gz ICHCBOHNTNJBGW-ZTTNJJDWSA-N 0 0 531.546 3.445 50 5 KGBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000002168417 551781969 /nfs/dbraw/zinc/78/19/69/551781969.db2.gz ICHCBOHNTNJBGW-UJWNWPGJSA-N 0 0 531.546 3.445 50 5 KGBARN Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC(C(=O)c4cccc([N+](=O)[O-])c4)(C3)C2)cc1 ZINC000002186879 551787976 /nfs/dbraw/zinc/78/79/76/551787976.db2.gz MAPBVJNSMZVDDX-UHFFFAOYSA-N 0 0 584.676 3.007 50 5 KGBARN CCOC(=O)c1c(NC(=O)[C@H](CC)OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000002188735 551788761 /nfs/dbraw/zinc/78/87/61/551788761.db2.gz COXINRNHOJGKMT-INIZCTEOSA-N 0 0 543.554 3.268 50 5 KGBARN CCOC(=O)c1c(NC(=O)[C@@H](CC)OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000002188736 551788763 /nfs/dbraw/zinc/78/87/63/551788763.db2.gz COXINRNHOJGKMT-MRXNPFEDSA-N 0 0 543.554 3.268 50 5 KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000002193755 551791586 /nfs/dbraw/zinc/79/15/86/551791586.db2.gz HJLSNZBOWUGAGX-UHFFFAOYSA-N 0 0 524.581 3.022 50 5 KGBARN CCCC12CN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC(C)(CN(C(=O)Cc3cccc([N+](=O)[O-])c3)C1)C2=O ZINC000002211977 551794218 /nfs/dbraw/zinc/79/42/18/551794218.db2.gz NZEOQXKTAWYDKW-UHFFFAOYSA-N 0 0 522.558 3.335 50 5 KGBARN Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O ZINC000002231035 551797524 /nfs/dbraw/zinc/79/75/24/551797524.db2.gz ZMKBTJOPEFYXNZ-UHFFFAOYSA-N 0 0 515.526 3.363 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002251645 552083287 /nfs/dbraw/zinc/08/32/87/552083287.db2.gz OCOACDHDDXAFSM-UHFFFAOYSA-N 0 0 516.539 3.338 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002262633 552085035 /nfs/dbraw/zinc/08/50/35/552085035.db2.gz WAABSPRJXGNMQV-UHFFFAOYSA-N 0 0 516.539 3.338 50 5 KGBARN Cc1c(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c(=O)n(-c2ccccc2)n1C ZINC000002279067 551805804 /nfs/dbraw/zinc/80/58/04/551805804.db2.gz VOZZMIQMFGPLPV-UHFFFAOYSA-N 0 0 540.488 3.233 50 5 KGBARN O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)sc2nc(=O)c(Cc3ccccc3)nn12 ZINC000002287318 551807075 /nfs/dbraw/zinc/80/70/75/551807075.db2.gz OFQQFWTUEUSDHS-JLPGSUDCSA-N 0 0 534.557 3.411 50 5 KGBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000002336185 552096996 /nfs/dbraw/zinc/09/69/96/552096996.db2.gz CUVAUOYULHRHRB-UHFFFAOYSA-N 0 0 511.357 3.365 50 5 KGBARN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002552049 552129582 /nfs/dbraw/zinc/12/95/82/552129582.db2.gz CCMVNJGXZCODKQ-UHFFFAOYSA-N 0 0 501.502 3.431 50 5 KGBARN CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)CCC2 ZINC000002630088 552139738 /nfs/dbraw/zinc/13/97/38/552139738.db2.gz RNJVPZZGWDWRKP-UHFFFAOYSA-N 0 0 531.572 3.397 50 5 KGBARN O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002638161 552141774 /nfs/dbraw/zinc/14/17/74/552141774.db2.gz JBOGNEAZSLFNJY-UHFFFAOYSA-N 0 0 511.921 3.098 50 5 KGBARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1 ZINC000002654242 552148051 /nfs/dbraw/zinc/14/80/51/552148051.db2.gz OWOPFZKQXPIUHY-UHFFFAOYSA-N 0 0 503.464 3.339 50 5 KGBARN Cn1nnnc1Sc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000002654305 552147998 /nfs/dbraw/zinc/14/79/98/552147998.db2.gz DGHDQCBQFCFNKK-UHFFFAOYSA-N 0 0 509.470 3.377 50 5 KGBARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O ZINC000002671812 552153153 /nfs/dbraw/zinc/15/31/53/552153153.db2.gz QAQJSEUHTOVRES-UTWPHBJQSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O ZINC000002671814 552153156 /nfs/dbraw/zinc/15/31/56/552153156.db2.gz QAQJSEUHTOVRES-VPVLBGOXSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O ZINC000002671861 552153358 /nfs/dbraw/zinc/15/33/58/552153358.db2.gz BPEBYIWBRWKOPB-VVNKCDPRSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O ZINC000002671863 552153342 /nfs/dbraw/zinc/15/33/42/552153342.db2.gz BPEBYIWBRWKOPB-PLQXQRLBSA-N 0 0 565.604 3.277 50 5 KGBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000002693449 552159091 /nfs/dbraw/zinc/15/90/91/552159091.db2.gz JJHODRHYZNZABE-QKSFETHESA-N 0 0 589.582 3.145 50 5 KGBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000002693453 552159113 /nfs/dbraw/zinc/15/91/13/552159113.db2.gz JJHODRHYZNZABE-ZDQFFALBSA-N 0 0 589.582 3.145 50 5 KGBARN CC(=O)Nc1ccc(S(=O)(=O)N(c2cc([N+](=O)[O-])ccc2F)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002759301 552181747 /nfs/dbraw/zinc/18/17/47/552181747.db2.gz NHRKCHSCOBHNFN-UHFFFAOYSA-N 0 0 550.546 3.235 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000002797283 1060052888 /nfs/dbraw/zinc/05/28/88/1060052888.db2.gz AWRIOHUIKAVLQQ-ZDQFFALBSA-N 0 0 548.621 3.315 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000002797285 1060053459 /nfs/dbraw/zinc/05/34/59/1060053459.db2.gz AWRIOHUIKAVLQQ-QKSFETHESA-N 0 0 548.621 3.315 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002801677 1060053563 /nfs/dbraw/zinc/05/35/63/1060053563.db2.gz JUNVYIOIKCTDPI-ZDQFFALBSA-N 0 0 548.621 3.315 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002801679 1060053402 /nfs/dbraw/zinc/05/34/02/1060053402.db2.gz JUNVYIOIKCTDPI-QKSFETHESA-N 0 0 548.621 3.315 50 5 KGBARN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1 ZINC000002845284 552200376 /nfs/dbraw/zinc/20/03/76/552200376.db2.gz MEKYOMCUUHXILY-UHFFFAOYSA-N 0 0 532.600 3.417 50 5 KGBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002845340 552200385 /nfs/dbraw/zinc/20/03/85/552200385.db2.gz XLRMVSAEIBXJGY-UHFFFAOYSA-N 0 0 532.600 3.133 50 5 KGBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000002853291 552201731 /nfs/dbraw/zinc/20/17/31/552201731.db2.gz WENYCYGASANAEP-UHFFFAOYSA-N 0 0 527.511 3.002 50 5 KGBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000002854989 552201899 /nfs/dbraw/zinc/20/18/99/552201899.db2.gz IWKUKANMAHNBBV-UHFFFAOYSA-N 0 0 546.627 3.459 50 5 KGBARN COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002855500 552202201 /nfs/dbraw/zinc/20/22/01/552202201.db2.gz PLNKSZAFHOADDL-UHFFFAOYSA-N 0 0 529.527 3.233 50 5 KGBARN Cc1cc(C)n(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)n4nc(C)cc4C)ccc32)n1 ZINC000002861212 552204170 /nfs/dbraw/zinc/20/41/70/552204170.db2.gz HTWCSZPOFRCIES-UHFFFAOYSA-N 0 0 512.569 3.047 50 5 KGBARN Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1[N+](=O)[O-] ZINC000002867050 552205679 /nfs/dbraw/zinc/20/56/79/552205679.db2.gz QSSRFXAFEVKHCD-UHFFFAOYSA-N 0 0 519.381 3.455 50 5 KGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Br)cc2)n1C ZINC000002869479 552206431 /nfs/dbraw/zinc/20/64/31/552206431.db2.gz ABCKGYIMSULBMJ-UHFFFAOYSA-N 0 0 519.381 3.455 50 5 KGBARN O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002871768 552206886 /nfs/dbraw/zinc/20/68/86/552206886.db2.gz BLKOEHZDOCQCNX-UHFFFAOYSA-N 0 0 505.508 3.202 50 5 KGBARN CCOC(=O)c1sc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c(C(=O)OCC)c1C ZINC000002882814 552208802 /nfs/dbraw/zinc/20/88/02/552208802.db2.gz FXRQRNPUTGESBE-UHFFFAOYSA-N 0 0 503.331 3.224 50 5 KGBARN COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000002884035 552209090 /nfs/dbraw/zinc/20/90/90/552209090.db2.gz RELUIARKSJECNJ-UHFFFAOYSA-N 0 0 531.543 3.463 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002899700 1059016656 /nfs/dbraw/zinc/01/66/56/1059016656.db2.gz NXZUAPCEQFCEII-AFHVAHMMSA-N 0 0 543.985 3.377 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002899702 1059016702 /nfs/dbraw/zinc/01/67/02/1059016702.db2.gz NXZUAPCEQFCEII-ZRELAVNMSA-N 0 0 543.985 3.377 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000002904201 552212755 /nfs/dbraw/zinc/21/27/55/552212755.db2.gz QYAJGZRWQXZXAS-CVGPFBNFSA-N 0 0 523.567 3.114 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000002904203 552212731 /nfs/dbraw/zinc/21/27/31/552212731.db2.gz QYAJGZRWQXZXAS-LJJBLSSYSA-N 0 0 523.567 3.114 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1Cl ZINC000002921155 552220461 /nfs/dbraw/zinc/22/04/61/552220461.db2.gz XQFPKUGUKDIFTI-IYMWYRQMSA-N 0 0 543.985 3.377 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1Cl ZINC000002921159 552220428 /nfs/dbraw/zinc/22/04/28/552220428.db2.gz XQFPKUGUKDIFTI-VMOHIOPYSA-N 0 0 543.985 3.377 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000002926778 552224709 /nfs/dbraw/zinc/22/47/09/552224709.db2.gz FWFAZNJGFDDCBA-OKILXGFUSA-N 0 0 513.576 3.440 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000002926780 552224683 /nfs/dbraw/zinc/22/46/83/552224683.db2.gz FWFAZNJGFDDCBA-KBPBESRZSA-N 0 0 513.576 3.440 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1C ZINC000002926782 552224742 /nfs/dbraw/zinc/22/47/42/552224742.db2.gz FWFAZNJGFDDCBA-ZIAGYGMSSA-N 0 0 513.576 3.440 50 5 KGBARN Cc1c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000002930884 552225645 /nfs/dbraw/zinc/22/56/45/552225645.db2.gz VCXPTJSNHLSURR-UHFFFAOYSA-N 0 0 521.555 3.227 50 5 KGBARN COc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OC(C)=O ZINC000002945653 552228260 /nfs/dbraw/zinc/22/82/60/552228260.db2.gz MTOLKEALKIVKOF-OVCLIPMQSA-N 0 0 508.224 3.478 50 5 KGBARN COc1cc(/C=C2/N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc(I)c1OC(C)=O ZINC000002945657 552228208 /nfs/dbraw/zinc/22/82/08/552228208.db2.gz ZVTIJSILCLKUMC-RIYZIHGNSA-N 0 0 508.224 3.478 50 5 KGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2CC(=O)Nc1cccc(Cl)c1 ZINC000002957140 552232663 /nfs/dbraw/zinc/23/26/63/552232663.db2.gz WPJWPFAVHYBIME-UHFFFAOYSA-N 0 0 541.973 3.424 50 5 KGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000002957186 552232657 /nfs/dbraw/zinc/23/26/57/552232657.db2.gz CKBFBIKADPRCPE-UHFFFAOYSA-N 0 0 509.500 3.089 50 5 KGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc([N+](=O)[O-])cc1 ZINC000002957198 552232628 /nfs/dbraw/zinc/23/26/28/552232628.db2.gz VPOHFEQFMUAHJQ-UHFFFAOYSA-N 0 0 509.500 3.089 50 5 KGBARN COc1ccc(C=O)cc1Cn1c2sc(C(=O)N(C)C)c(C)c2c(=O)n(-c2ccccc2[N+](=O)[O-])c1=O ZINC000002957202 552232937 /nfs/dbraw/zinc/23/29/37/552232937.db2.gz BRSPEQOLPHNUFE-UHFFFAOYSA-N 0 0 522.539 3.002 50 5 KGBARN COC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccc(S(N)(=O)=O)cc1)c2=O ZINC000002970485 552243522 /nfs/dbraw/zinc/24/35/22/552243522.db2.gz HHDAQCLUGQCSEG-UHFFFAOYSA-N 0 0 554.606 3.274 50 5 KGBARN Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000002982623 552250460 /nfs/dbraw/zinc/25/04/60/552250460.db2.gz NAZNXFSWOHSHDS-UHFFFAOYSA-N 0 0 521.555 3.227 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000003001853 552252268 /nfs/dbraw/zinc/25/22/68/552252268.db2.gz BIOWHHDRPACIRJ-OFHGOEMBSA-N 0 0 539.591 3.157 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000003001854 552252277 /nfs/dbraw/zinc/25/22/77/552252277.db2.gz BIOWHHDRPACIRJ-HSELDNCXSA-N 0 0 539.591 3.157 50 5 KGBARN COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-] ZINC000003013050 552259874 /nfs/dbraw/zinc/25/98/74/552259874.db2.gz BUJRDLSKDOKRNI-GUBLWLBDSA-N 0 0 532.528 3.321 50 5 biogenic KGBARN O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2 ZINC000003020345 552263659 /nfs/dbraw/zinc/26/36/59/552263659.db2.gz ORWUBJNHVQRRMS-UHFFFAOYSA-N 0 0 511.350 3.169 50 5 KGBARN O=[N+]([O-])c1ccc(S(=O)(=O)C(Br)(Br)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003055344 552280472 /nfs/dbraw/zinc/28/04/72/552280472.db2.gz JIDUEAFNHYHAPY-UHFFFAOYSA-N 0 0 544.155 3.152 50 5 KGBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003103704 552288536 /nfs/dbraw/zinc/28/85/36/552288536.db2.gz JQSVJWDWKIOUGI-VZMFNRANSA-N 0 0 509.540 3.237 50 5 KGBARN O=c1c2c(c(=O)n1-c1cccc([N+](=O)[O-])c1)c(Cl)c1c(=O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1c2Cl ZINC000003142992 552295410 /nfs/dbraw/zinc/29/54/10/552295410.db2.gz RQMIUOMSHDNQLK-UHFFFAOYSA-N 0 0 527.232 3.014 50 5 KGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000003179196 552300301 /nfs/dbraw/zinc/30/03/01/552300301.db2.gz SBQWITYQICUMBZ-KRWDZBQOSA-N 0 0 557.031 3.329 50 5 KGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000003271472 552332101 /nfs/dbraw/zinc/33/21/01/552332101.db2.gz MMXWEQYEBZLHMM-UHFFFAOYSA-N 0 0 536.613 3.311 50 5 KGBARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C3=O)CC2)c1C ZINC000003281581 552336148 /nfs/dbraw/zinc/33/61/48/552336148.db2.gz CKVVBYRQTKOKIK-OAQYLSRUSA-N 0 0 535.022 3.120 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003282208 552336405 /nfs/dbraw/zinc/33/64/05/552336405.db2.gz CREBLJVONNWXDI-OAHLLOKOSA-N 0 0 557.537 3.359 50 5 KGBARN CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2 ZINC000003293921 552341865 /nfs/dbraw/zinc/34/18/65/552341865.db2.gz VUFWFAZMXBWQQF-LBPRGKRZSA-N 0 0 524.573 3.157 50 5 KGBARN CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2 ZINC000003293922 552341823 /nfs/dbraw/zinc/34/18/23/552341823.db2.gz VUFWFAZMXBWQQF-GFCCVEGCSA-N 0 0 524.573 3.157 50 5 KGBARN O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000003320411 552355206 /nfs/dbraw/zinc/35/52/06/552355206.db2.gz JTFDOMYKHLDLDO-UHFFFAOYSA-N 0 0 530.565 3.185 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)[NH2+][C@]2(Cc1ccccc1)C(=O)[O-] ZINC000003322312 552355763 /nfs/dbraw/zinc/35/57/63/552355763.db2.gz ADLHUOOROATLBW-FAWUNYRSSA-N 0 0 546.492 3.028 50 5 KGBARN CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000003332765 552360097 /nfs/dbraw/zinc/36/00/97/552360097.db2.gz NLXZMOPJHLJGSF-UHFFFAOYSA-N 0 0 502.439 3.149 50 5 KGBARN CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003333387 552360313 /nfs/dbraw/zinc/36/03/13/552360313.db2.gz MUMWRPWYWGTNOR-SFHVURJKSA-N 0 0 516.981 3.258 50 5 KGBARN CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003333389 552360357 /nfs/dbraw/zinc/36/03/57/552360357.db2.gz 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KGBARN O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000016524222 553566994 /nfs/dbraw/zinc/56/69/94/553566994.db2.gz MJTUEJGOKZDYAB-HNNXBMFYSA-N 0 0 506.496 3.114 50 5 KGBARN COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)c1 ZINC000016531565 553567326 /nfs/dbraw/zinc/56/73/26/553567326.db2.gz UDKHJUILMGLRAX-UHFFFAOYSA-N 0 0 503.559 3.328 50 5 KGBARN CCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1=O ZINC000016647038 553570766 /nfs/dbraw/zinc/57/07/66/553570766.db2.gz SLDWHJQGZQGHNM-UHFFFAOYSA-N 0 0 528.009 3.446 50 5 KGBARN COc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 ZINC000016677435 553571689 /nfs/dbraw/zinc/57/16/89/553571689.db2.gz OATFFPNZCQJKHA-UHFFFAOYSA-N 0 0 510.572 3.148 50 5 KGBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN2CCOCC2)cc1 ZINC000016711571 553574978 /nfs/dbraw/zinc/57/49/78/553574978.db2.gz KRXXLBWQEOUKAX-NKFKGCMQSA-N 0 0 504.543 3.383 50 5 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/nfs/dbraw/zinc/63/37/15/553633715.db2.gz DSYJELXGDBWBPV-DEOSSOPVSA-N 0 0 523.542 3.460 50 5 KGBARN CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 ZINC000019923954 553633826 /nfs/dbraw/zinc/63/38/26/553633826.db2.gz DSYJELXGDBWBPV-XMMPIXPASA-N 0 0 523.542 3.460 50 5 KGBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H]1c1ccc([N+](=O)[O-])s1 ZINC000019923956 553633797 /nfs/dbraw/zinc/63/37/97/553633797.db2.gz ZTTNRMDWWMOEBF-OAQYLSRUSA-N 0 0 515.544 3.133 50 5 KGBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)[C@H]1c1ccc([N+](=O)[O-])s1 ZINC000019923958 553633781 /nfs/dbraw/zinc/63/37/81/553633781.db2.gz ZTTNRMDWWMOEBF-NRFANRHFSA-N 0 0 515.544 3.133 50 5 KGBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000020072963 553676268 /nfs/dbraw/zinc/67/62/68/553676268.db2.gz XBEFXZWPDLSZDA-UHFFFAOYSA-N 0 0 510.528 3.120 50 5 KGBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000020108219 553691176 /nfs/dbraw/zinc/69/11/76/553691176.db2.gz GUFPNFQZNHCBBE-QHCPKHFHSA-N 0 0 508.487 3.063 50 5 KGBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000020108221 553691165 /nfs/dbraw/zinc/69/11/65/553691165.db2.gz GUFPNFQZNHCBBE-HSZRJFAPSA-N 0 0 508.487 3.063 50 5 KGBARN COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000020152788 553596742 /nfs/dbraw/zinc/59/67/42/553596742.db2.gz JEWVIJVHNSHJPO-UHFFFAOYSA-N 0 0 502.527 3.225 50 5 KGBARN COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000020152790 553596810 /nfs/dbraw/zinc/59/68/10/553596810.db2.gz QNVKTVQPPFBBCE-UHFFFAOYSA-N 0 0 502.527 3.225 50 5 KGBARN CCOC(=O)c1ccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155118 553598893 /nfs/dbraw/zinc/59/88/93/553598893.db2.gz OEGGRNGSRZJWST-UHFFFAOYSA-N 0 0 514.542 3.188 50 5 KGBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214527 553613337 /nfs/dbraw/zinc/61/33/37/553613337.db2.gz PIJJRUQHQXJYFF-RUZDIDTESA-N 0 0 523.590 3.375 50 5 KGBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214531 553613266 /nfs/dbraw/zinc/61/32/66/553613266.db2.gz PIJJRUQHQXJYFF-VWLOTQADSA-N 0 0 523.590 3.375 50 5 KGBARN COCCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000020216198 553614104 /nfs/dbraw/zinc/61/41/04/553614104.db2.gz HDWDMFPXCHPSJP-UHFFFAOYSA-N 0 0 512.548 3.115 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000020235588 553622224 /nfs/dbraw/zinc/62/22/24/553622224.db2.gz WKLCIWPKZDCOQF-GOSISDBHSA-N 0 0 513.557 3.136 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000020235592 553622246 /nfs/dbraw/zinc/62/22/46/553622246.db2.gz WKLCIWPKZDCOQF-SFHVURJKSA-N 0 0 513.557 3.136 50 5 KGBARN CCN1c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000020242939 553628119 /nfs/dbraw/zinc/62/81/19/553628119.db2.gz DEUSQQISXRPDCF-UHFFFAOYSA-N 0 0 520.567 3.370 50 5 KGBARN CCOC(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5 ZINC000020363634 553643229 /nfs/dbraw/zinc/64/32/29/553643229.db2.gz JQVIBAQHBJTMGZ-UHFFFAOYSA-N 0 0 514.633 3.230 50 5 KGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000020442141 553649586 /nfs/dbraw/zinc/64/95/86/553649586.db2.gz WNYNYQIBABOJEV-QPXQOZNCSA-N 0 0 511.332 3.097 50 5 KGBARN COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-] ZINC000020477502 553657348 /nfs/dbraw/zinc/65/73/48/553657348.db2.gz QAQJDDJXOCYEIO-YVMWEGPTSA-N 0 0 510.934 3.305 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc43)CC2)cc1 ZINC000020533152 553670663 /nfs/dbraw/zinc/67/06/63/553670663.db2.gz LLGWSLRRYLFQSZ-UHFFFAOYSA-N 0 0 515.555 3.345 50 5 KGBARN O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646301 553685255 /nfs/dbraw/zinc/68/52/55/553685255.db2.gz BKIDCWJGRQLHEO-UHFFFAOYSA-N 0 0 508.332 3.481 50 5 KGBARN O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc([N+](=O)[O-])cc1)Nc1nccs1 ZINC000020646411 553685275 /nfs/dbraw/zinc/68/52/75/553685275.db2.gz KXTCTOVWHIRADL-UHFFFAOYSA-N 0 0 501.575 3.354 50 5 KGBARN COc1ccc(C(=O)N/C(=C/c2ccc(C)o2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-] ZINC000020663018 553685525 /nfs/dbraw/zinc/68/55/25/553685525.db2.gz QWMKKDDNRDXUGM-PGRHHKCQSA-N 0 0 518.526 3.083 50 5 biogenic KGBARN O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1F ZINC000020663114 553685876 /nfs/dbraw/zinc/68/58/76/553685876.db2.gz LECSLOODUQTKGS-IVGYBKNSSA-N 0 0 502.502 3.312 50 5 biogenic KGBARN O=C(N/C(=C\c1ccco1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc([N+](=O)[O-])cc1Cl ZINC000020663151 553685953 /nfs/dbraw/zinc/68/59/53/553685953.db2.gz PEPQYIVLOASBKD-VZXSQBNXSA-N 0 0 508.918 3.420 50 5 biogenic KGBARN O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020663239 553685957 /nfs/dbraw/zinc/68/59/57/553685957.db2.gz SJCVLVHXRPJRDO-CTNGQTDRSA-N 0 0 517.561 3.482 50 5 KGBARN COc1ccccc1N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1 ZINC000020663244 553685942 /nfs/dbraw/zinc/68/59/42/553685942.db2.gz AHROVVGPVSTZFN-IRLDBZIGSA-N 0 0 529.597 3.351 50 5 KGBARN O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000020663609 553686157 /nfs/dbraw/zinc/68/61/57/553686157.db2.gz DZTUWNWNFNJNCH-UHFFFAOYSA-N 0 0 502.499 3.204 50 5 KGBARN COc1ccc(CCNC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)cc1OC ZINC000020663895 553686149 /nfs/dbraw/zinc/68/61/49/553686149.db2.gz YCDCRUCAMZXIGP-CTNGQTDRSA-N 0 0 518.570 3.370 50 5 KGBARN O=C(c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000020663912 553686148 /nfs/dbraw/zinc/68/61/48/553686148.db2.gz ASVMGAVTYMRIAM-CTNGQTDRSA-N 0 0 517.561 3.482 50 5 KGBARN CCOC(=O)N1CCC(Nc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[N+](=O)[O-])CC1 ZINC000020663932 553686134 /nfs/dbraw/zinc/68/61/34/553686134.db2.gz IASDNMBEPIFSAJ-MJGOQNOKSA-N 0 0 509.563 3.049 50 5 KGBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCCN1CCOCC1 ZINC000020664238 553686109 /nfs/dbraw/zinc/68/61/09/553686109.db2.gz NDXYJJRLSDPTMJ-UHFFFAOYSA-N 0 0 512.510 3.406 50 5 KGBARN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000020766409 553697240 /nfs/dbraw/zinc/69/72/40/553697240.db2.gz AQOCTOMVXLTTKT-UHFFFAOYSA-N 0 0 506.890 3.212 50 5 KGBARN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000020766413 553697248 /nfs/dbraw/zinc/69/72/48/553697248.db2.gz ZIIMQXZDDJZNPR-UHFFFAOYSA-N 0 0 510.572 3.119 50 5 KGBARN CC(=O)Nc1ccc([C@@H]2OC(c3cc(Br)cc([N+](=O)[O-])c3OC(C)=O)=NN2C(C)=O)cc1 ZINC000021092652 553706440 /nfs/dbraw/zinc/70/64/40/553706440.db2.gz GYMJLCKRYONVEW-FQEVSTJZSA-N 0 0 505.281 3.480 50 5 KGBARN CC(=O)Nc1ccc([C@H]2OC(c3cc(Br)cc([N+](=O)[O-])c3OC(C)=O)=NN2C(C)=O)cc1 ZINC000021092656 553706447 /nfs/dbraw/zinc/70/64/47/553706447.db2.gz GYMJLCKRYONVEW-HXUWFJFHSA-N 0 0 505.281 3.480 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000022033623 553723340 /nfs/dbraw/zinc/72/33/40/553723340.db2.gz KEHUXHQPWWQGQM-JAORQVBISA-N 0 0 513.959 3.369 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000022033627 553723239 /nfs/dbraw/zinc/72/32/39/553723239.db2.gz KEHUXHQPWWQGQM-JCAJYURWSA-N 0 0 513.959 3.369 50 5 KGBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCN2CCOCC2)cc1 ZINC000022215555 553727699 /nfs/dbraw/zinc/72/76/99/553727699.db2.gz IJORLHVDTPPHBH-MOHJPFBDSA-N 0 0 520.542 3.083 50 5 KGBARN Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000023080110 553770431 /nfs/dbraw/zinc/77/04/31/553770431.db2.gz GKEKJSRJUZQPFD-UHFFFAOYSA-N 0 0 519.558 3.378 50 5 KGBARN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000024061599 553788351 /nfs/dbraw/zinc/78/83/51/553788351.db2.gz VEBFDTBSMTXZTG-UHFFFAOYSA-N 0 0 500.504 3.469 50 5 KGBARN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000024302720 553790532 /nfs/dbraw/zinc/79/05/32/553790532.db2.gz WRXSPTNDHOUBHC-UHFFFAOYSA-N 0 0 500.504 3.469 50 5 KGBARN CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000025145566 553794778 /nfs/dbraw/zinc/79/47/78/553794778.db2.gz WUVQBLDCMJHINP-UHFFFAOYSA-N 0 0 519.967 3.269 50 5 KGBARN O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000025396080 553808093 /nfs/dbraw/zinc/80/80/93/553808093.db2.gz QXHROIUIRGZBNZ-UHFFFAOYSA-N 0 0 506.924 3.442 50 5 KGBARN CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000025396288 553808091 /nfs/dbraw/zinc/80/80/91/553808091.db2.gz HYMGDMLYQCHNQE-UHFFFAOYSA-N 0 0 509.924 3.276 50 5 KGBARN O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000025397967 553808289 /nfs/dbraw/zinc/80/82/89/553808289.db2.gz PIUOWEQJTMUHGH-HSZRJFAPSA-N 0 0 528.631 3.026 50 5 KGBARN O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000025397973 553808325 /nfs/dbraw/zinc/80/83/25/553808325.db2.gz PIUOWEQJTMUHGH-QHCPKHFHSA-N 0 0 528.631 3.026 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1N=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1 ZINC000025502006 553809554 /nfs/dbraw/zinc/80/95/54/553809554.db2.gz ADXTWIDEEQGDCO-UHFFFAOYSA-N 0 0 504.480 3.027 50 5 KGBARN O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000025514185 553809436 /nfs/dbraw/zinc/80/94/36/553809436.db2.gz RIBAYXPIBAGAJP-UHFFFAOYSA-N 0 0 517.995 3.411 50 5 KGBARN O=c1nc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[nH]c2scc(-c3ccccc3)c21 ZINC000025515777 553809544 /nfs/dbraw/zinc/80/95/44/553809544.db2.gz PGSTUUYBIRRYSQ-UHFFFAOYSA-N 0 0 511.585 3.066 50 5 KGBARN COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1cccc(O)c1 ZINC000025574224 553810361 /nfs/dbraw/zinc/81/03/61/553810361.db2.gz SMRILDMHTNKSCI-UHFFFAOYSA-N 0 0 501.455 3.255 50 5 KGBARN COc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(C)=O ZINC000027519260 553826694 /nfs/dbraw/zinc/82/66/94/553826694.db2.gz QKQFZOFXZMOTJQ-VIZOYTHASA-N 0 0 508.224 3.478 50 5 KGBARN CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523025 553829915 /nfs/dbraw/zinc/82/99/15/553829915.db2.gz YNIJLCDRIGOYQO-XZOQPEGZSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523027 553829963 /nfs/dbraw/zinc/82/99/63/553829963.db2.gz YNIJLCDRIGOYQO-DHIUTWEWSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523029 553829947 /nfs/dbraw/zinc/82/99/47/553829947.db2.gz YNIJLCDRIGOYQO-GOTSBHOMSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523030 553829929 /nfs/dbraw/zinc/82/99/29/553829929.db2.gz YNIJLCDRIGOYQO-PKTZIBPZSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027527336 553830004 /nfs/dbraw/zinc/83/00/04/553830004.db2.gz NTOVYVTXSHUQAK-XZOQPEGZSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027527337 553829909 /nfs/dbraw/zinc/82/99/09/553829909.db2.gz NTOVYVTXSHUQAK-DHIUTWEWSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027527338 553830033 /nfs/dbraw/zinc/83/00/33/553830033.db2.gz NTOVYVTXSHUQAK-GOTSBHOMSA-N 0 0 501.451 3.475 50 5 KGBARN CCOc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027527339 553829923 /nfs/dbraw/zinc/82/99/23/553829923.db2.gz NTOVYVTXSHUQAK-PKTZIBPZSA-N 0 0 501.451 3.475 50 5 KGBARN COc1ccc(C(=O)Nn2c(=O)c3ccccc3nc2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000027527538 553830325 /nfs/dbraw/zinc/83/03/25/553830325.db2.gz NTMORQNPGADUME-UHFFFAOYSA-N 0 0 506.471 3.390 50 5 KGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000027527710 553831024 /nfs/dbraw/zinc/83/10/24/553831024.db2.gz DYRFJEZQBRYAAP-XZOQPEGZSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000027527711 553830952 /nfs/dbraw/zinc/83/09/52/553830952.db2.gz DYRFJEZQBRYAAP-DHIUTWEWSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000027527712 553830985 /nfs/dbraw/zinc/83/09/85/553830985.db2.gz DYRFJEZQBRYAAP-GOTSBHOMSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000027527713 553830936 /nfs/dbraw/zinc/83/09/36/553830936.db2.gz DYRFJEZQBRYAAP-PKTZIBPZSA-N 0 0 503.467 3.373 50 5 KGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nn1c(=O)c2ccccc2nc1-c1ccc(F)cc1 ZINC000027528447 553831512 /nfs/dbraw/zinc/83/15/12/553831512.db2.gz XCOHDNFCFLCFIY-UHFFFAOYSA-N 0 0 501.272 3.149 50 5 KGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000027528460 553831483 /nfs/dbraw/zinc/83/14/83/553831483.db2.gz DCPZCNSLFUMNOT-XZOQPEGZSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000027528461 553831586 /nfs/dbraw/zinc/83/15/86/553831586.db2.gz DCPZCNSLFUMNOT-DHIUTWEWSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000027528462 553831708 /nfs/dbraw/zinc/83/17/08/553831708.db2.gz DCPZCNSLFUMNOT-GOTSBHOMSA-N 0 0 503.467 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000027528463 553831700 /nfs/dbraw/zinc/83/17/00/553831700.db2.gz DCPZCNSLFUMNOT-PKTZIBPZSA-N 0 0 503.467 3.373 50 5 KGBARN CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@@H]1CO ZINC000028520217 553842655 /nfs/dbraw/zinc/84/26/55/553842655.db2.gz QEHOIJJIZXRMAN-QZQSLCQPSA-N 0 0 570.385 3.246 50 5 biogenic,in-vitro KGBARN O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000029747390 553846913 /nfs/dbraw/zinc/84/69/13/553846913.db2.gz YHCCFYXJUABXJD-UHFFFAOYSA-N 0 0 534.481 3.336 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)COc1ccc(Cl)cc1Cl ZINC000031937307 553862306 /nfs/dbraw/zinc/86/23/06/553862306.db2.gz FKOJKIPSVFENCS-MEFGMAGPSA-N 0 0 501.326 3.176 50 5 KGBARN Cn1c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)cc2n(C)c1=O ZINC000032099717 553862605 /nfs/dbraw/zinc/86/26/05/553862605.db2.gz FDNKUZMLIGTYFM-UHFFFAOYSA-N 0 0 513.620 3.344 50 5 KGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CC1 ZINC000032736237 553874216 /nfs/dbraw/zinc/87/42/16/553874216.db2.gz FWZYZYFJYDFEJX-UHFFFAOYSA-N 0 0 505.556 3.389 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1[N+](=O)[O-] ZINC000032736287 553874177 /nfs/dbraw/zinc/87/41/77/553874177.db2.gz RGAODOZGCMDPSY-UHFFFAOYSA-N 0 0 521.555 3.089 50 5 KGBARN Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)s1 ZINC000032991131 553887039 /nfs/dbraw/zinc/88/70/39/553887039.db2.gz HSPHMIFSYRVCRU-UHFFFAOYSA-N 0 0 504.565 3.241 50 5 KGBARN CC(=O)N1CN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2N(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000033353242 553923858 /nfs/dbraw/zinc/92/38/58/553923858.db2.gz XCEZWPDPPHHBMS-UHFFFAOYSA-N 0 0 589.608 3.288 50 5 KGBARN O=[N+]([O-])c1ccc(-n2nc3c(n2)c2nn(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc2c2nn(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc32)c([N+](=O)[O-])c1 ZINC000033353780 553927031 /nfs/dbraw/zinc/92/70/31/553927031.db2.gz JBXGXBDYHKJOTI-UHFFFAOYSA-N 0 0 699.429 3.338 50 5 KGBARN O=C(CSc1nn2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nnc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000033353906 553927591 /nfs/dbraw/zinc/92/75/91/553927591.db2.gz XZVOEECVUCFFRS-UHFFFAOYSA-N 0 0 546.572 3.464 50 5 KGBARN O=C(CCCCCCC(=O)NCCOC(=O)c1ccc([N+](=O)[O-])cc1)NCCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033354546 553930231 /nfs/dbraw/zinc/93/02/31/553930231.db2.gz UYXULPWBILQFJF-UHFFFAOYSA-N 0 0 558.544 3.090 50 5 KGBARN CC(=O)Nc1nonc1-n1nnc([C@@H]2OC(c3ccc(Cl)cc3)=NN2C(C)=O)c1-c1cccc([N+](=O)[O-])c1 ZINC000033355841 553937598 /nfs/dbraw/zinc/93/75/98/553937598.db2.gz DAHXBCCLPYQJKM-QFIPXVFZSA-N 0 0 537.880 3.076 50 5 KGBARN CC(=O)Nc1nonc1-n1nnc([C@H]2OC(c3ccc(Cl)cc3)=NN2C(C)=O)c1-c1cccc([N+](=O)[O-])c1 ZINC000033355842 553937566 /nfs/dbraw/zinc/93/75/66/553937566.db2.gz DAHXBCCLPYQJKM-JOCHJYFZSA-N 0 0 537.880 3.076 50 5 KGBARN O=C(CCN1CCOCC1)Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000033358165 553953441 /nfs/dbraw/zinc/95/34/41/553953441.db2.gz NZAPJLLNAIKBFE-VPUSJEBWSA-N 0 0 655.756 3.003 50 5 KGBARN CCOC(=O)CSc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1[N+](=O)[O-] ZINC000033358218 553953709 /nfs/dbraw/zinc/95/37/09/553953709.db2.gz WQLUBTRTAWRJMB-UHFFFAOYSA-N 0 0 533.603 3.234 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000033358547 553956616 /nfs/dbraw/zinc/95/66/16/553956616.db2.gz WAQLCJPTLWVHKQ-GKKFRVOYSA-N 0 0 665.702 3.491 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000033358548 553956584 /nfs/dbraw/zinc/95/65/84/553956584.db2.gz WAQLCJPTLWVHKQ-DBLMTGOPSA-N 0 0 665.702 3.491 50 5 KGBARN COc1ccc(Cl)cc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000033414973 553959235 /nfs/dbraw/zinc/95/92/35/553959235.db2.gz HDGSEXQSRBDWJJ-UHFFFAOYSA-N 0 0 504.952 3.472 50 5 KGBARN COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCN2CCOCC2)cc1 ZINC000033497526 1059554676 /nfs/dbraw/zinc/55/46/76/1059554676.db2.gz IJORLHVDTPPHBH-HKOYGPOVSA-N 0 0 520.542 3.083 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033922233 553976821 /nfs/dbraw/zinc/97/68/21/553976821.db2.gz GSHFCIRHKMUXQO-BUDOKORBSA-N 0 0 501.923 3.499 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033922234 553976823 /nfs/dbraw/zinc/97/68/23/553976823.db2.gz GSHFCIRHKMUXQO-OBXYEHHASA-N 0 0 501.923 3.499 50 5 KGBARN Cc1ccc(C(=O)N2CCc3nc(N4CCN(c5ccc(F)cc5)CC4)nc(N(C)C)c3C2)cc1[N+](=O)[O-] ZINC000034756326 553999180 /nfs/dbraw/zinc/99/91/80/553999180.db2.gz SYBXLJCRGZBCDK-UHFFFAOYSA-N 0 0 519.581 3.423 50 5 KGBARN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)c1 ZINC000034758623 554000696 /nfs/dbraw/zinc/00/06/96/554000696.db2.gz HJMXMIMNSZIFKO-UHFFFAOYSA-N 0 0 518.574 3.444 50 5 KGBARN COc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000034758931 554000924 /nfs/dbraw/zinc/00/09/24/554000924.db2.gz NRSOHGKSHPKSIX-UHFFFAOYSA-N 0 0 518.574 3.444 50 5 KGBARN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000034899991 554024509 /nfs/dbraw/zinc/02/45/09/554024509.db2.gz ZQMOZQWYYHHVPA-AGILITTLSA-N 0 0 508.575 3.313 50 5 KGBARN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000034899993 554024479 /nfs/dbraw/zinc/02/44/79/554024479.db2.gz ZQMOZQWYYHHVPA-TUACAJSNSA-N 0 0 508.575 3.313 50 5 KGBARN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000034899995 554024472 /nfs/dbraw/zinc/02/44/72/554024472.db2.gz DXDPGUNQFAPASG-AGILITTLSA-N 0 0 508.575 3.313 50 5 KGBARN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000034899997 554024527 /nfs/dbraw/zinc/02/45/27/554024527.db2.gz DXDPGUNQFAPASG-TUACAJSNSA-N 0 0 508.575 3.313 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000035189907 1060055623 /nfs/dbraw/zinc/05/56/23/1060055623.db2.gz QXOBVYZXWABRFO-FVIVVMBBSA-N 0 0 518.595 3.307 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccccc1 ZINC000035189908 1060055483 /nfs/dbraw/zinc/05/54/83/1060055483.db2.gz QXOBVYZXWABRFO-FOOJEKODSA-N 0 0 518.595 3.307 50 5 KGBARN CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4Cl)C[C@H]23)CC1 ZINC000035894629 554091748 /nfs/dbraw/zinc/09/17/48/554091748.db2.gz QYFXLUYOINRYBS-HYBUGGRVSA-N 0 0 528.009 3.416 50 5 KGBARN CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4Cl)C[C@H]23)CC1 ZINC000035894631 554091813 /nfs/dbraw/zinc/09/18/13/554091813.db2.gz QYFXLUYOINRYBS-GBXCKJPGSA-N 0 0 528.009 3.416 50 5 KGBARN COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2C1 ZINC000035894779 554091842 /nfs/dbraw/zinc/09/18/42/554091842.db2.gz WDHJGWUYKJLOAW-JTAQYXEDSA-N 0 0 500.983 3.420 50 5 KGBARN CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(C)cc4)C[C@H]23)CC1 ZINC000035894900 554091825 /nfs/dbraw/zinc/09/18/25/554091825.db2.gz INYNHQXJWSOGMX-ILBGXUMGSA-N 0 0 507.591 3.071 50 5 KGBARN CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(C)cc4)C[C@H]23)CC1 ZINC000035894902 554091802 /nfs/dbraw/zinc/09/18/02/554091802.db2.gz INYNHQXJWSOGMX-UKILVPOCSA-N 0 0 507.591 3.071 50 5 KGBARN CCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000035908729 554093419 /nfs/dbraw/zinc/09/34/19/554093419.db2.gz UAPLZJKXBNNQFS-UHFFFAOYSA-N 0 0 521.603 3.496 50 5 KGBARN CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1 ZINC000035946481 554103162 /nfs/dbraw/zinc/10/31/62/554103162.db2.gz OPOKPCQYHSUSCL-QHCPKHFHSA-N 0 0 525.606 3.463 50 5 KGBARN CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1 ZINC000035946482 554103171 /nfs/dbraw/zinc/10/31/71/554103171.db2.gz OPOKPCQYHSUSCL-HSZRJFAPSA-N 0 0 525.606 3.463 50 5 KGBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1 ZINC000035946483 554103242 /nfs/dbraw/zinc/10/32/42/554103242.db2.gz ILLSBVQJNUKJEB-DEOSSOPVSA-N 0 0 523.590 3.217 50 5 KGBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1 ZINC000035946484 554103205 /nfs/dbraw/zinc/10/32/05/554103205.db2.gz ILLSBVQJNUKJEB-XMMPIXPASA-N 0 0 523.590 3.217 50 5 KGBARN CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1 ZINC000035946497 554103144 /nfs/dbraw/zinc/10/31/44/554103144.db2.gz IQMVDDLJJIKLNO-QFIPXVFZSA-N 0 0 526.594 3.008 50 5 KGBARN CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1 ZINC000035946498 554103229 /nfs/dbraw/zinc/10/32/29/554103229.db2.gz IQMVDDLJJIKLNO-JOCHJYFZSA-N 0 0 526.594 3.008 50 5 KGBARN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946863 554103372 /nfs/dbraw/zinc/10/33/72/554103372.db2.gz TVEMHHHKFRUOFV-QFIPXVFZSA-N 0 0 513.620 3.151 50 5 KGBARN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946864 554103393 /nfs/dbraw/zinc/10/33/93/554103393.db2.gz TVEMHHHKFRUOFV-JOCHJYFZSA-N 0 0 513.620 3.151 50 5 KGBARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947290 554104114 /nfs/dbraw/zinc/10/41/14/554104114.db2.gz NWZJKJGRCGOVLF-QFIPXVFZSA-N 0 0 528.635 3.086 50 5 KGBARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947291 554104000 /nfs/dbraw/zinc/10/40/00/554104000.db2.gz NWZJKJGRCGOVLF-JOCHJYFZSA-N 0 0 528.635 3.086 50 5 KGBARN CC[C@@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035981792 554117719 /nfs/dbraw/zinc/11/77/19/554117719.db2.gz GJUHHEAITBWBDW-VGSWGCGISA-N 0 0 512.538 3.122 50 5 KGBARN CC[C@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035981793 554117819 /nfs/dbraw/zinc/11/78/19/554117819.db2.gz GJUHHEAITBWBDW-JTSKRJEESA-N 0 0 512.538 3.122 50 5 KGBARN CC[C@@H](C)NC(=O)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035981794 554117831 /nfs/dbraw/zinc/11/78/31/554117831.db2.gz GJUHHEAITBWBDW-VGOFRKELSA-N 0 0 512.538 3.122 50 5 KGBARN CC[C@H](C)NC(=O)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035981795 554117758 /nfs/dbraw/zinc/11/77/58/554117758.db2.gz GJUHHEAITBWBDW-HTAPYJJXSA-N 0 0 512.538 3.122 50 5 KGBARN CC[C@@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1C ZINC000035987343 554120840 /nfs/dbraw/zinc/12/08/40/554120840.db2.gz 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/nfs/dbraw/zinc/21/98/45/554219845.db2.gz UCRSEBPKILMDAH-PGRDOPGGSA-N 0 0 503.437 3.400 50 5 KGBARN O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3ccccn3)CC2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000037525223 554250576 /nfs/dbraw/zinc/25/05/76/554250576.db2.gz HCLNUGDCDRKWHB-UHFFFAOYSA-N 0 0 514.586 3.351 50 5 KGBARN O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(CCO)c21 ZINC000037868130 554258583 /nfs/dbraw/zinc/25/85/83/554258583.db2.gz KYFFKLBLUZKIOW-UHFFFAOYSA-N 0 0 517.473 3.434 50 5 KGBARN Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1 ZINC000038139074 554258922 /nfs/dbraw/zinc/25/89/22/554258922.db2.gz GVXFGRCMDKZGAZ-UHFFFAOYSA-N 0 0 519.337 3.006 50 5 KGBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000038152792 554273094 /nfs/dbraw/zinc/27/30/94/554273094.db2.gz MKVJHLZVVCHAFO-UHFFFAOYSA-N 0 0 527.452 3.271 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1 ZINC000038154604 554273376 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/nfs/dbraw/zinc/42/91/45/554429145.db2.gz NVBXEDHPALRNIB-UHFFFAOYSA-N 0 0 562.626 3.142 50 5 KGBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN2CCOCC2)cc1 ZINC000059821272 554431271 /nfs/dbraw/zinc/43/12/71/554431271.db2.gz BNMXHVBMXCROGC-PLRJNAJWSA-N 0 0 534.569 3.473 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000059832210 554432739 /nfs/dbraw/zinc/43/27/39/554432739.db2.gz FPBHAZCDWQCGHX-VVOOWDFBSA-N 0 0 555.634 3.446 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000059832214 554432743 /nfs/dbraw/zinc/43/27/43/554432743.db2.gz FPBHAZCDWQCGHX-JUTHHCEFSA-N 0 0 555.634 3.446 50 5 KGBARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c21 ZINC000061943432 554505774 /nfs/dbraw/zinc/50/57/74/554505774.db2.gz LFZXXAGRGMFCKS-UHFFFAOYSA-N 0 0 509.563 3.341 50 5 KGBARN COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)[C@H](c3ccco3)C2)cc1 ZINC000064750461 554515222 /nfs/dbraw/zinc/51/52/22/554515222.db2.gz JNJSSTSBURTINL-IBGZPJMESA-N 0 0 527.511 3.135 50 5 KGBARN COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)cc1 ZINC000064750465 554515154 /nfs/dbraw/zinc/51/51/54/554515154.db2.gz JNJSSTSBURTINL-LJQANCHMSA-N 0 0 527.511 3.135 50 5 KGBARN COc1cc2c3nc(CCn4nc(C)cc4C)nn3c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000064977883 554523307 /nfs/dbraw/zinc/52/33/07/554523307.db2.gz PTSSUUQBKFYOLP-UHFFFAOYSA-N 0 0 503.519 3.074 50 5 KGBARN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000070669875 553599269 /nfs/dbraw/zinc/59/92/69/553599269.db2.gz UMCMPZBLKLEWAF-JIOLRLNESA-O 0 0 615.898 3.225 50 5 biogenic KGBARN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000070669877 553599223 /nfs/dbraw/zinc/59/92/23/553599223.db2.gz UMCMPZBLKLEWAF-XHOLHXFCSA-O 0 0 615.898 3.225 50 5 biogenic KGBARN O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000072119742 553640581 /nfs/dbraw/zinc/64/05/81/553640581.db2.gz BFQLGMOJXCBTDO-UHFFFAOYSA-N 0 0 540.124 3.081 50 5 KGBARN CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000072332921 553650325 /nfs/dbraw/zinc/65/03/25/553650325.db2.gz XXRPMXPYXTZFAD-DKLFHUDLSA-N 0 0 576.938 3.062 50 5 biogenic KGBARN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085480032 553682219 /nfs/dbraw/zinc/68/22/19/553682219.db2.gz UMCMPZBLKLEWAF-KIDNZDRCSA-O 0 0 615.898 3.225 50 5 in-vitro KGBARN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085590785 553684848 /nfs/dbraw/zinc/68/48/48/553684848.db2.gz UMCMPZBLKLEWAF-SEJXLKTISA-O 0 0 615.898 3.225 50 5 biogenic KGBARN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085590790 717137042 /nfs/dbraw/zinc/13/70/42/717137042.db2.gz UMCMPZBLKLEWAF-NFSHVDFDSA-O 0 0 615.898 3.225 50 5 KGBARN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12 ZINC000094313167 553696917 /nfs/dbraw/zinc/69/69/17/553696917.db2.gz PJGGEFUAFDAJJT-ALUDVLAQSA-N 0 0 697.723 3.216 50 5 KGBARN CC(C)CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-])C2=O ZINC000095725721 553710756 /nfs/dbraw/zinc/71/07/56/553710756.db2.gz JJEBDJXFOJKEES-UHFFFAOYSA-N 0 0 568.630 3.363 50 5 KGBARN O=C1c2cc(S(=O)(=O)N3CCCCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCCCC1)cc2[N+](=O)[O-] ZINC000095742918 553712714 /nfs/dbraw/zinc/71/27/14/553712714.db2.gz XBLCAJJSDFFKDE-UHFFFAOYSA-N 0 0 564.598 3.064 50 5 KGBARN 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COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1C[C@@H](C)N(C(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2OC)C[C@H]1C ZINC000100055011 554195921 /nfs/dbraw/zinc/19/59/21/554195921.db2.gz VWMCNIISDXYVGL-HZPDHXFCSA-N 0 0 558.592 3.027 50 5 KGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1C[C@H](C)N(C(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2OC)C[C@H]1C ZINC000100055015 554195898 /nfs/dbraw/zinc/19/58/98/554195898.db2.gz VWMCNIISDXYVGL-IYBDPMFKSA-N 0 0 558.592 3.027 50 5 KGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1C[C@H](C)N(C(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2OC)C[C@@H]1C ZINC000100055021 554195846 /nfs/dbraw/zinc/19/58/46/554195846.db2.gz VWMCNIISDXYVGL-HOTGVXAUSA-N 0 0 558.592 3.027 50 5 KGBARN O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000100098501 554219294 /nfs/dbraw/zinc/21/92/94/554219294.db2.gz BDEYCQFHVYSSJE-MTJSOVHGSA-N 0 0 516.422 3.071 50 5 KGBARN CC1=CC(C)(C)N2C(=O)/C(=C3\NC(=S)NC3=O)c3cc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc1c32 ZINC000100121361 554224427 /nfs/dbraw/zinc/22/44/27/554224427.db2.gz YENKMJLVZYLNJH-LELGYBIGSA-N 0 0 516.535 3.471 50 5 KGBARN COc1ccccc1N1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000100132044 554226109 /nfs/dbraw/zinc/22/61/09/554226109.db2.gz MQTDAXAKAAPLJC-UHFFFAOYSA-N 0 0 537.642 3.441 50 5 KGBARN CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c2)CC1 ZINC000100136197 554226912 /nfs/dbraw/zinc/22/69/12/554226912.db2.gz VDGXIALVGIJLQI-UHFFFAOYSA-N 0 0 572.566 3.320 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCN(c2ccccc2)CC1 ZINC000100167683 554237667 /nfs/dbraw/zinc/23/76/67/554237667.db2.gz OUJBHZGPHSUHOZ-UHFFFAOYSA-N 0 0 552.613 3.341 50 5 KGBARN Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100170064 554237906 /nfs/dbraw/zinc/23/79/06/554237906.db2.gz JQVZTEOTFXFXJM-UHFFFAOYSA-N 0 0 539.437 3.148 50 5 KGBARN O=C(CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000100239038 554259693 /nfs/dbraw/zinc/25/96/93/554259693.db2.gz PKSIRCNAOOFKFO-NEPJUHHUSA-N 0 0 526.185 3.339 50 5 KGBARN COc1ccc(OCCn2c(=O)c3ccc4c(=O)n(CCOc5ccc(OC)cc5)c(=O)c5ccc(c2=O)c3c45)cc1 ZINC000100286015 554279977 /nfs/dbraw/zinc/27/99/77/554279977.db2.gz PBIPNNQNHYYTIG-UHFFFAOYSA-N 0 0 566.566 3.241 50 5 KGBARN O=c1c2ccc3c(=O)n(CCOCc4ccccc4)c(=O)c4ccc(c(=O)n1CCOCc1ccccc1)c2c34 ZINC000100286018 554280205 /nfs/dbraw/zinc/28/02/05/554280205.db2.gz IDCHWHLUZSOVPP-UHFFFAOYSA-N 0 0 534.568 3.499 50 5 KGBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(/N=c2\ccccn2-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100297456 554289215 /nfs/dbraw/zinc/28/92/15/554289215.db2.gz XSJUZADRYNFXSR-OBGWFSINSA-N 0 0 516.295 3.159 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1nnnn1-c1ccccc1 ZINC000100310625 554300615 /nfs/dbraw/zinc/30/06/15/554300615.db2.gz BRYUBDNQEYMJEY-UHFFFAOYSA-N 0 0 523.600 3.233 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC[C@@H]1CCCO1 ZINC000100318249 554303608 /nfs/dbraw/zinc/30/36/08/554303608.db2.gz RZJSCMXDPNPGCO-SFHVURJKSA-N 0 0 525.425 3.459 50 5 KGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC[C@H]1CCCO1 ZINC000100318251 554303606 /nfs/dbraw/zinc/30/36/06/554303606.db2.gz RZJSCMXDPNPGCO-GOSISDBHSA-N 0 0 525.425 3.459 50 5 KGBARN COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN2CCOCC2)cc1 ZINC000100339519 1059002993 /nfs/dbraw/zinc/00/29/93/1059002993.db2.gz BNMXHVBMXCROGC-NCELDCMTSA-N 0 0 534.569 3.473 50 5 KGBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000100348270 554330490 /nfs/dbraw/zinc/33/04/90/554330490.db2.gz GXDGMMYBZUTFOU-UHFFFAOYSA-N 0 0 537.393 3.491 50 5 KGBARN O=C(CNC(=O)c1cccs1)NCC(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000100356032 554336494 /nfs/dbraw/zinc/33/64/94/554336494.db2.gz WVRBHOGNCZWWLU-UHFFFAOYSA-N 0 0 531.930 3.374 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC ZINC000100391800 554367406 /nfs/dbraw/zinc/36/74/06/554367406.db2.gz ILWROGAPCMSFHI-UHFFFAOYSA-N 0 0 520.442 3.050 50 5 KGBARN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100398107 554372110 /nfs/dbraw/zinc/37/21/10/554372110.db2.gz JIUCWZWVBOAKDE-GOSISDBHSA-N 0 0 548.464 3.215 50 5 KGBARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100398114 554372132 /nfs/dbraw/zinc/37/21/32/554372132.db2.gz JIUCWZWVBOAKDE-SFHVURJKSA-N 0 0 548.464 3.215 50 5 KGBARN COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000100405040 554373231 /nfs/dbraw/zinc/37/32/31/554373231.db2.gz JIIFTSHWBXZBSL-UHFFFAOYSA-N 0 0 573.606 3.433 50 5 KGBARN Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100415146 554380874 /nfs/dbraw/zinc/38/08/74/554380874.db2.gz NOJZWXRNPGLSBU-FGZHOGPDSA-N 0 0 536.500 3.290 50 5 KGBARN Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100415150 554380851 /nfs/dbraw/zinc/38/08/51/554380851.db2.gz NOJZWXRNPGLSBU-FCHUYYIVSA-N 0 0 536.500 3.290 50 5 KGBARN Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100415154 554380848 /nfs/dbraw/zinc/38/08/48/554380848.db2.gz NOJZWXRNPGLSBU-YADHBBJMSA-N 0 0 536.500 3.290 50 5 KGBARN Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100415159 554380923 /nfs/dbraw/zinc/38/09/23/554380923.db2.gz NOJZWXRNPGLSBU-VXKWHMMOSA-N 0 0 536.500 3.290 50 5 KGBARN O=C(NCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100457347 554396650 /nfs/dbraw/zinc/39/66/50/554396650.db2.gz RAVMTGUPVRWVLW-UHFFFAOYSA-N 0 0 504.412 3.040 50 5 KGBARN O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100495979 554404204 /nfs/dbraw/zinc/40/42/04/554404204.db2.gz OBXGIBXIQPLHGL-UHFFFAOYSA-N 0 0 534.481 3.336 50 5 KGBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000100564119 554419202 /nfs/dbraw/zinc/41/92/02/554419202.db2.gz WZWFRVGPIYGQPG-UHFFFAOYSA-N 0 0 524.602 3.167 50 5 KGBARN O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)sc2nc(=O)c(-c3ccccc3)nn12 ZINC000100678175 554445036 /nfs/dbraw/zinc/44/50/36/554445036.db2.gz MQZTVJZRTBAKAQ-JCMHNJIXSA-N 0 0 520.530 3.487 50 5 KGBARN CCCCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000100721083 554455481 /nfs/dbraw/zinc/45/54/81/554455481.db2.gz VUCGDGZUJOBBTC-FEYWKWKCSA-N 0 0 546.605 3.223 50 5 KGBARN CCCCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000100721088 554455465 /nfs/dbraw/zinc/45/54/65/554455465.db2.gz VUCGDGZUJOBBTC-UGUGFTGJSA-N 0 0 546.605 3.223 50 5 KGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 ZINC000100751440 554466253 /nfs/dbraw/zinc/46/62/53/554466253.db2.gz HJXBWVBFYNIOGM-UHFFFAOYSA-N 0 0 539.592 3.327 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000100751524 554466258 /nfs/dbraw/zinc/46/62/58/554466258.db2.gz VMHDMEGJEPCKSF-UHFFFAOYSA-N 0 0 523.593 3.361 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100751628 554466277 /nfs/dbraw/zinc/46/62/77/554466277.db2.gz PHLBIVOCNVMCBE-UHFFFAOYSA-N 0 0 553.619 3.370 50 5 biogenic KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccccc3)c2=N)cc1OC ZINC000100753038 554466594 /nfs/dbraw/zinc/46/65/94/554466594.db2.gz AXNKCJIGXBCNPF-UHFFFAOYSA-N 0 0 523.593 3.361 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c2nc2ccccn2c3=O)cc1OC ZINC000100753209 554466681 /nfs/dbraw/zinc/46/66/81/554466681.db2.gz OECJYCWXTWXCHW-UHFFFAOYSA-N 0 0 553.575 3.047 50 5 biogenic KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccc(OC)cc3)c2=N)cc1 ZINC000100754366 554466576 /nfs/dbraw/zinc/46/65/76/554466576.db2.gz BWJRSLIXUHQNPD-UHFFFAOYSA-N 0 0 523.593 3.361 50 5 biogenic KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 ZINC000100754864 554466714 /nfs/dbraw/zinc/46/67/14/554466714.db2.gz HRXMRIOEAWZWBU-UHFFFAOYSA-N 0 0 553.619 3.370 50 5 biogenic KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(OC)cc3)c2=N)cc1 ZINC000100755168 554467066 /nfs/dbraw/zinc/46/70/66/554467066.db2.gz DXTBJYPNAZBDPN-UHFFFAOYSA-N 0 0 509.566 3.167 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000100757036 554467140 /nfs/dbraw/zinc/46/71/40/554467140.db2.gz ZKLLELMIWBVXCM-UHFFFAOYSA-N 0 0 567.602 3.356 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000100758381 554467465 /nfs/dbraw/zinc/46/74/65/554467465.db2.gz DOJNZNVQCDZMAJ-UHFFFAOYSA-N 0 0 513.554 3.220 50 5 biogenic KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc(OC)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100758473 554467403 /nfs/dbraw/zinc/46/74/03/554467403.db2.gz RDRRWXBETKJJTJ-UHFFFAOYSA-N 0 0 509.566 3.319 50 5 biogenic KGBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000100789407 554473012 /nfs/dbraw/zinc/47/30/12/554473012.db2.gz UIDWSGPRZYUNTN-YJADQXIJSA-N 0 0 545.529 3.129 50 5 KGBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000100789409 554473049 /nfs/dbraw/zinc/47/30/49/554473049.db2.gz UIDWSGPRZYUNTN-XOYGFPHKSA-N 0 0 545.529 3.129 50 5 KGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000100813864 554475486 /nfs/dbraw/zinc/47/54/86/554475486.db2.gz MCLPDKNOPFHYGW-UHFFFAOYSA-N 0 0 536.613 3.311 50 5 KGBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1C)CCC2 ZINC000100817225 554477461 /nfs/dbraw/zinc/47/74/61/554477461.db2.gz UFAGOTKYNFIVKM-UHFFFAOYSA-N 0 0 544.615 3.111 50 5 KGBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1C)CCC2 ZINC000100817239 554477500 /nfs/dbraw/zinc/47/75/00/554477500.db2.gz SOXVQKGXNFVLPM-UHFFFAOYSA-N 0 0 558.642 3.419 50 5 KGBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2C)c(C(=O)OCC)c1C ZINC000100817240 554477444 /nfs/dbraw/zinc/47/74/44/554477444.db2.gz GKHWQOQBKVCPNJ-UHFFFAOYSA-N 0 0 604.667 3.416 50 5 KGBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 ZINC000100819026 554479025 /nfs/dbraw/zinc/47/90/25/554479025.db2.gz PGUSFQCCZJXICB-SANMLTNESA-N 0 0 597.646 3.452 50 5 KGBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 ZINC000100819028 554479039 /nfs/dbraw/zinc/47/90/39/554479039.db2.gz PGUSFQCCZJXICB-AREMUKBSSA-N 0 0 597.646 3.452 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1 ZINC000100823308 554481306 /nfs/dbraw/zinc/48/13/06/554481306.db2.gz KAHKNJBYOGSKMJ-JJKYIXSRSA-N 0 0 538.988 3.411 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1cc2ccccc2o1 ZINC000100823311 554481301 /nfs/dbraw/zinc/48/13/01/554481301.db2.gz JSDIXKNJFMKDPK-RMLRFSFXSA-N 0 0 500.511 3.350 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000100823324 554481400 /nfs/dbraw/zinc/48/14/00/554481400.db2.gz AYVBKIYSKPXOJE-JJKYIXSRSA-N 0 0 504.449 3.487 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000100823330 554481452 /nfs/dbraw/zinc/48/14/52/554481452.db2.gz GKYXTKWNGQDTDY-JZZDQAFYSA-N 0 0 508.481 3.024 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000100823331 554481342 /nfs/dbraw/zinc/48/13/42/554481342.db2.gz GKYXTKWNGQDTDY-RWGYWVCDSA-N 0 0 508.481 3.024 50 5 KGBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1[N+](=O)[O-] ZINC000100829611 554482299 /nfs/dbraw/zinc/48/22/99/554482299.db2.gz HVYAFRFEFZSJTB-XYGWBWBKSA-N 0 0 564.583 3.419 50 5 KGBARN O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)sc2nc(=O)c(-c3ccccc3)nn12 ZINC000100829614 554482305 /nfs/dbraw/zinc/48/23/05/554482305.db2.gz OTAXEGWGCQBMSL-JCMHNJIXSA-N 0 0 520.530 3.487 50 5 KGBARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000100840061 554488148 /nfs/dbraw/zinc/48/81/48/554488148.db2.gz UJUOVZVNZNSBQN-WLPTYJMBSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000100840062 554488142 /nfs/dbraw/zinc/48/81/42/554488142.db2.gz UJUOVZVNZNSBQN-RLGZEVEKSA-N 0 0 565.604 3.277 50 5 KGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O ZINC000100843598 554490309 /nfs/dbraw/zinc/49/03/09/554490309.db2.gz WUNSSEYWRRNUQX-OJJQZRKESA-N 0 0 520.505 3.378 50 5 KGBARN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100847777 554491452 /nfs/dbraw/zinc/49/14/52/554491452.db2.gz SQRGCEZSXCVBFE-NEWJYFPISA-N 0 0 506.478 3.070 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O ZINC000100880445 554506949 /nfs/dbraw/zinc/50/69/49/554506949.db2.gz UZNSUDBNVIWVAC-WAABAYLZSA-N 0 0 536.504 3.078 50 5 KGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000100883366 554507821 /nfs/dbraw/zinc/50/78/21/554507821.db2.gz OXVBHYUEBUHCBA-CPPMQADQSA-N 0 0 538.516 3.395 50 5 KGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000100886994 554509077 /nfs/dbraw/zinc/50/90/77/554509077.db2.gz ATOMWAFPYOZNLP-HVHOJJEHSA-N 0 0 524.489 3.352 50 5 KGBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(F)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100940512 554532229 /nfs/dbraw/zinc/53/22/29/554532229.db2.gz PGSWZCHWHKMNCA-UHFFFAOYSA-N 0 0 504.543 3.466 50 5 KGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000100959390 554541955 /nfs/dbraw/zinc/54/19/55/554541955.db2.gz XPPOQJRWLZLJQW-ZFFYZDHPSA-N 0 0 526.505 3.374 50 5 KGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000100959395 554541927 /nfs/dbraw/zinc/54/19/27/554541927.db2.gz XPPOQJRWLZLJQW-WSOYEBOPSA-N 0 0 526.505 3.374 50 5 KGBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000100986526 554548643 /nfs/dbraw/zinc/54/86/43/554548643.db2.gz TWKUALJWPDJREN-UHFFFAOYSA-N 0 0 540.646 3.007 50 5 KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000101037502 554567066 /nfs/dbraw/zinc/56/70/66/554567066.db2.gz ORLSQJVYYWYGRT-UHFFFAOYSA-N 0 0 509.566 3.319 50 5 KGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c2nc2ccccn2c3=O)cc1 ZINC000101041376 554567584 /nfs/dbraw/zinc/56/75/84/554567584.db2.gz NNUDCYZOLAFUFF-UHFFFAOYSA-N 0 0 523.549 3.039 50 5 KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccco3)c2=N)cc1OC ZINC000101043548 554568162 /nfs/dbraw/zinc/56/81/62/554568162.db2.gz APKOQCUSZOFHDO-UHFFFAOYSA-N 0 0 513.554 3.068 50 5 KGBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000101049537 554568753 /nfs/dbraw/zinc/56/87/53/554568753.db2.gz PHFCNNXKPOSLHB-UHFFFAOYSA-N 0 0 516.579 3.221 50 5 KGBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1 ZINC000101073219 554576760 /nfs/dbraw/zinc/57/67/60/554576760.db2.gz DONHTXSIRSIBEI-MHZLTWQESA-N 0 0 549.628 3.242 50 5 KGBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1 ZINC000101073221 554576764 /nfs/dbraw/zinc/57/67/64/554576764.db2.gz DONHTXSIRSIBEI-HHHXNRCGSA-N 0 0 549.628 3.242 50 5 KGBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C(C)C)cc1 ZINC000101074697 554576780 /nfs/dbraw/zinc/57/67/80/554576780.db2.gz YQCNHFYCUHACFV-SANMLTNESA-N 0 0 537.617 3.098 50 5 KGBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C(C)C)cc1 ZINC000101074699 554577006 /nfs/dbraw/zinc/57/70/06/554577006.db2.gz YQCNHFYCUHACFV-AREMUKBSSA-N 0 0 537.617 3.098 50 5 KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccccc3)c2=N)cc1OC ZINC000101083068 554579699 /nfs/dbraw/zinc/57/96/99/554579699.db2.gz KDXUMQZBSLHGSX-UHFFFAOYSA-N 0 0 509.566 3.167 50 5 KGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Br)cc3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000101083693 554579977 /nfs/dbraw/zinc/57/99/77/554579977.db2.gz IOZNKCSGJCJHJR-INIZCTEOSA-N 0 0 529.416 3.211 50 5 KGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Br)cc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000101083695 554580030 /nfs/dbraw/zinc/58/00/30/554580030.db2.gz IOZNKCSGJCJHJR-MRXNPFEDSA-N 0 0 529.416 3.211 50 5 KGBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000101094568 554584036 /nfs/dbraw/zinc/58/40/36/554584036.db2.gz RSXRULRUVVAIEB-WDWGUKLMSA-N 0 0 531.037 3.253 50 5 KGBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000101094569 554584055 /nfs/dbraw/zinc/58/40/55/554584055.db2.gz RSXRULRUVVAIEB-HFGXJBEUSA-N 0 0 531.037 3.253 50 5 KGBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000101098091 554585132 /nfs/dbraw/zinc/58/51/32/554585132.db2.gz QWVBETNHWRZGCE-UHFFFAOYSA-N 0 0 501.587 3.369 50 5 KGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101109515 554641108 /nfs/dbraw/zinc/64/11/08/554641108.db2.gz UIYPFVBMHRTERE-UHFFFAOYSA-N 0 0 531.432 3.459 50 5 KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(C)cc3)c2=N)cc1OC ZINC000101116889 554643178 /nfs/dbraw/zinc/64/31/78/554643178.db2.gz FHFDXVYWVWQYCA-UHFFFAOYSA-N 0 0 523.593 3.475 50 5 KGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1CCc1ccccc1)c2=O ZINC000101121262 554643885 /nfs/dbraw/zinc/64/38/85/554643885.db2.gz AAOVOUASBCIQDS-UHFFFAOYSA-N 0 0 507.550 3.338 50 5 KGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1Cc1ccc(F)cc1)c2=O ZINC000101122414 554643918 /nfs/dbraw/zinc/64/39/18/554643918.db2.gz MEBCJXUJHIHIQW-UHFFFAOYSA-N 0 0 511.513 3.283 50 5 KGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1OC ZINC000101124016 554644585 /nfs/dbraw/zinc/64/45/85/554644585.db2.gz OHIHXMPSFRFXKQ-UHFFFAOYSA-N 0 0 527.556 3.306 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101126516 554645711 /nfs/dbraw/zinc/64/57/11/554645711.db2.gz BQIXLLKPAYRUIB-FNUHDPNESA-N 0 0 586.420 3.394 50 5 KGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101126519 554645728 /nfs/dbraw/zinc/64/57/28/554645728.db2.gz BQIXLLKPAYRUIB-PZDOZLBDSA-N 0 0 586.420 3.394 50 5 KGBARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O ZINC000101129281 554647894 /nfs/dbraw/zinc/64/78/94/554647894.db2.gz QAQJSEUHTOVRES-RLGZEVEKSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O ZINC000101129283 554647899 /nfs/dbraw/zinc/64/78/99/554647899.db2.gz QAQJSEUHTOVRES-WLPTYJMBSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O ZINC000101129358 554648208 /nfs/dbraw/zinc/64/82/08/554648208.db2.gz BPEBYIWBRWKOPB-YXDQGSNCSA-N 0 0 565.604 3.277 50 5 KGBARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O ZINC000101129361 554648148 /nfs/dbraw/zinc/64/81/48/554648148.db2.gz BPEBYIWBRWKOPB-ITIZVALFSA-N 0 0 565.604 3.277 50 5 KGBARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000101130437 554649584 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/nfs/dbraw/zinc/07/68/47/555076847.db2.gz JIWZRAUENFGQOP-UHFFFAOYSA-N 0 0 582.635 3.056 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)cc1OC ZINC000102820704 555076824 /nfs/dbraw/zinc/07/68/24/555076824.db2.gz LEYNBVJSWLSWOV-UHFFFAOYSA-N 0 0 582.635 3.056 50 5 KGBARN O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000102848632 555084513 /nfs/dbraw/zinc/08/45/13/555084513.db2.gz ZJZXPMBIJAMHOQ-UHFFFAOYSA-N 0 0 517.328 3.381 50 5 KGBARN CCc1ccc(SCCCC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000102849339 555084668 /nfs/dbraw/zinc/08/46/68/555084668.db2.gz QRPXCLBHTHDQJG-UHFFFAOYSA-N 0 0 562.714 3.399 50 5 KGBARN Cc1c(NC(=O)COC(=O)c2ccc3c(c2)nnn3CC(=O)Nc2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-] ZINC000102849785 555085011 /nfs/dbraw/zinc/08/50/11/555085011.db2.gz MRNPXJOONWIQAU-UHFFFAOYSA-N 0 0 547.484 3.299 50 5 KGBARN CC[C@@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C ZINC000102909383 555142229 /nfs/dbraw/zinc/14/22/29/555142229.db2.gz PWOXEYVERJRINE-IBGZPJMESA-N 0 0 532.648 3.360 50 5 KGBARN CC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C ZINC000102909385 555142266 /nfs/dbraw/zinc/14/22/66/555142266.db2.gz PWOXEYVERJRINE-LJQANCHMSA-N 0 0 532.648 3.360 50 5 KGBARN COc1ccc(N2C(=O)C[C@H](Sc3nc4scc(-c5ccccc5)c4c(=O)n3N)C2=O)c([N+](=O)[O-])c1 ZINC000102921431 555146845 /nfs/dbraw/zinc/14/68/45/555146845.db2.gz RASGCYQVRRCCSF-KRWDZBQOSA-N 0 0 523.552 3.180 50 5 KGBARN COc1ccc(N2C(=O)C[C@@H](Sc3nc4scc(-c5ccccc5)c4c(=O)n3N)C2=O)c([N+](=O)[O-])c1 ZINC000102921435 555146779 /nfs/dbraw/zinc/14/67/79/555146779.db2.gz RASGCYQVRRCCSF-QGZVFWFLSA-N 0 0 523.552 3.180 50 5 KGBARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C3=O)CC2)c1C ZINC000102923737 555148289 /nfs/dbraw/zinc/14/82/89/555148289.db2.gz CKVVBYRQTKOKIK-NRFANRHFSA-N 0 0 535.022 3.120 50 5 KGBARN CC(C)N(C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C ZINC000102923863 555148512 /nfs/dbraw/zinc/14/85/12/555148512.db2.gz XYAXLQCEDRGOHP-AREMUKBSSA-N 0 0 615.709 3.309 50 5 KGBARN CC(C)N(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C ZINC000102923865 555148577 /nfs/dbraw/zinc/14/85/77/555148577.db2.gz XYAXLQCEDRGOHP-SANMLTNESA-N 0 0 615.709 3.309 50 5 KGBARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccs2)[NH2+][C@@]3(Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000102924556 555148650 /nfs/dbraw/zinc/14/86/50/555148650.db2.gz SFMPFJBFGZEVHC-AIFLQVKLSA-N 0 0 507.524 3.181 50 5 KGBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(O)c2)[NH2+][C@@]3(Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000102925194 555149415 /nfs/dbraw/zinc/14/94/15/555149415.db2.gz HKDBSVKMNUWTEH-RNLGNXJRSA-N 0 0 501.495 3.125 50 5 KGBARN COc1ccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@H]23)cc1 ZINC000102925603 555149853 /nfs/dbraw/zinc/14/98/53/555149853.db2.gz RDJJTHJQIAVOKS-TVQWTUMOSA-N 0 0 531.521 3.128 50 5 KGBARN COc1ccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@@H]23)cc1 ZINC000102925608 555149910 /nfs/dbraw/zinc/14/99/10/555149910.db2.gz RDJJTHJQIAVOKS-DELVEFKNSA-N 0 0 531.521 3.128 50 5 KGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)[NH2+][C@@]2(Cc1ccccc1)C(=O)[O-] ZINC000102925697 555149839 /nfs/dbraw/zinc/14/98/39/555149839.db2.gz ADLHUOOROATLBW-RNLGNXJRSA-N 0 0 546.492 3.028 50 5 KGBARN O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000102925752 555150195 /nfs/dbraw/zinc/15/01/95/555150195.db2.gz SMSWPMNLHZTFLV-QHCPKHFHSA-N 0 0 525.539 3.153 50 5 KGBARN O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000102925754 555150229 /nfs/dbraw/zinc/15/02/29/555150229.db2.gz SMSWPMNLHZTFLV-HSZRJFAPSA-N 0 0 525.539 3.153 50 5 KGBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1nc2ccccc2s1 ZINC000102931163 555158634 /nfs/dbraw/zinc/15/86/34/555158634.db2.gz LVVXHGBJJRYCAD-UHFFFAOYSA-N 0 0 538.991 3.441 50 5 KGBARN O=C(Nc1ccc(OCC(F)(F)F)c(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000102934264 555161503 /nfs/dbraw/zinc/16/15/03/555161503.db2.gz IUBUKSRIRDFZBA-UHFFFAOYSA-N 0 0 518.426 3.481 50 5 KGBARN O=C(/C=C\C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000102958310 1059123016 /nfs/dbraw/zinc/12/30/16/1059123016.db2.gz RTNHGQQWSLUECT-WAYWQWQTSA-N 0 0 541.256 3.030 50 5 KGBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1NNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000102972830 555182835 /nfs/dbraw/zinc/18/28/35/555182835.db2.gz JYNBJBFXGQWKGG-UHFFFAOYSA-N 0 0 540.963 3.126 50 5 KGBARN Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000102975410 555185437 /nfs/dbraw/zinc/18/54/37/555185437.db2.gz QLXTZSMRVYSAII-SFHVURJKSA-N 0 0 579.591 3.377 50 5 KGBARN Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000102975413 555185313 /nfs/dbraw/zinc/18/53/13/555185313.db2.gz QLXTZSMRVYSAII-GOSISDBHSA-N 0 0 579.591 3.377 50 5 KGBARN Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1 ZINC000102979427 555186997 /nfs/dbraw/zinc/18/69/97/555186997.db2.gz KRSGJRKONDKURB-UHFFFAOYSA-N 0 0 521.353 3.224 50 5 KGBARN CCOc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCC ZINC000102982348 555188323 /nfs/dbraw/zinc/18/83/23/555188323.db2.gz BKZPXVOVWINBKH-HSZRJFAPSA-N 0 0 610.755 3.306 50 5 KGBARN CCOc1ccc(CCNC(=O)[C@H](CCSC)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCC ZINC000102982349 555188353 /nfs/dbraw/zinc/18/83/53/555188353.db2.gz BKZPXVOVWINBKH-QHCPKHFHSA-N 0 0 610.755 3.306 50 5 KGBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C ZINC000102990486 555192315 /nfs/dbraw/zinc/19/23/15/555192315.db2.gz OAAWSVJZRNBKCI-UHFFFAOYSA-N 0 0 529.579 3.156 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003201 555201907 /nfs/dbraw/zinc/20/19/07/555201907.db2.gz JGVCMHIVSIOWNF-UFHPHHKVSA-N 0 0 555.653 3.385 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003202 555201932 /nfs/dbraw/zinc/20/19/32/555201932.db2.gz JGVCMHIVSIOWNF-YWEHKCAJSA-N 0 0 555.653 3.385 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003204 555201946 /nfs/dbraw/zinc/20/19/46/555201946.db2.gz JGVCMHIVSIOWNF-RBJSKKJNSA-N 0 0 555.653 3.385 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003206 555201842 /nfs/dbraw/zinc/20/18/42/555201842.db2.gz JGVCMHIVSIOWNF-CUBQBAPOSA-N 0 0 555.653 3.385 50 5 KGBARN CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OCC(=O)N1CCOCC1 ZINC000103003339 555202160 /nfs/dbraw/zinc/20/21/60/555202160.db2.gz QLWPEGSXAHNQDI-HNNXBMFYSA-N 0 0 535.937 3.069 50 5 KGBARN CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OCC(=O)N1CCOCC1 ZINC000103003340 555202151 /nfs/dbraw/zinc/20/21/51/555202151.db2.gz QLWPEGSXAHNQDI-OAHLLOKOSA-N 0 0 535.937 3.069 50 5 KGBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])C2=O)c(C)c1 ZINC000103004659 1059077679 /nfs/dbraw/zinc/07/76/79/1059077679.db2.gz XLNSFJGVCRREJW-HAVVHWLPSA-N 0 0 577.619 3.377 50 5 KGBARN NS(=O)(=O)c1ccc(CNc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1 ZINC000103005717 555203798 /nfs/dbraw/zinc/20/37/98/555203798.db2.gz ZHSKQTYHLUAYPQ-UHFFFAOYSA-N 0 0 541.405 3.418 50 5 KGBARN Cc1c(NS(=O)(=O)c2ccc(NC[C@@H]3COc4ccccc4O3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000103006508 555204061 /nfs/dbraw/zinc/20/40/61/555204061.db2.gz XNPULECPHCJQHJ-LJQANCHMSA-N 0 0 551.581 3.445 50 5 KGBARN Cc1c(NS(=O)(=O)c2ccc(NC[C@H]3COc4ccccc4O3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000103006509 555204057 /nfs/dbraw/zinc/20/40/57/555204057.db2.gz XNPULECPHCJQHJ-IBGZPJMESA-N 0 0 551.581 3.445 50 5 KGBARN O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000103007160 555204668 /nfs/dbraw/zinc/20/46/68/555204668.db2.gz KITAUSPYNCLXPN-UHFFFAOYSA-N 0 0 533.404 3.456 50 5 KGBARN O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103009084 555205409 /nfs/dbraw/zinc/20/54/09/555205409.db2.gz CTPDGAHFHLXZGU-UHFFFAOYSA-N 0 0 526.974 3.263 50 5 KGBARN O=C(CCCSc1ccc(Cl)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103010485 555205737 /nfs/dbraw/zinc/20/57/37/555205737.db2.gz FMQUERYPANLMKO-UHFFFAOYSA-N 0 0 569.105 3.490 50 5 KGBARN COC(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc([N+](=O)[O-])c1 ZINC000103011945 555206698 /nfs/dbraw/zinc/20/66/98/555206698.db2.gz WZYYCOYNBWQTQA-UHFFFAOYSA-N 0 0 570.580 3.280 50 5 KGBARN Cc1cccc2sc(NC(=O)C3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)nc21 ZINC000103018947 555210752 /nfs/dbraw/zinc/21/07/52/555210752.db2.gz BGGDZNOINNILSU-UHFFFAOYSA-N 0 0 545.643 3.389 50 5 KGBARN O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)SC(=Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000103019118 555210801 /nfs/dbraw/zinc/21/08/01/555210801.db2.gz CGLRGDIWRFJFEI-LDADJPATSA-N 0 0 527.946 3.270 50 5 KGBARN O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)SC(=Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000103019121 555210758 /nfs/dbraw/zinc/21/07/58/555210758.db2.gz CGLRGDIWRFJFEI-PDGQHHTCSA-N 0 0 527.946 3.270 50 5 KGBARN O=C(NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000103019319 555210901 /nfs/dbraw/zinc/21/09/01/555210901.db2.gz LWJCGMFOWQZHCU-LSCVHKIXSA-N 0 0 540.539 3.059 50 5 KGBARN O=C(NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000103019321 555210979 /nfs/dbraw/zinc/21/09/79/555210979.db2.gz LWJCGMFOWQZHCU-QGMBQPNBSA-N 0 0 540.539 3.059 50 5 KGBARN 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540.602 3.027 50 5 KGBARN O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103031131 555219011 /nfs/dbraw/zinc/21/90/11/555219011.db2.gz XLBTXZXSNBQDLU-UHFFFAOYSA-N 0 0 542.536 3.490 50 5 KGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103031786 555219566 /nfs/dbraw/zinc/21/95/66/555219566.db2.gz LGWOMDLOMJYJEN-UHFFFAOYSA-N 0 0 533.994 3.206 50 5 KGBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1 ZINC000103038240 555223913 /nfs/dbraw/zinc/22/39/13/555223913.db2.gz OYPDQCZJASDLDV-SANMLTNESA-N 0 0 537.592 3.373 50 5 KGBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1 ZINC000103038242 555223967 /nfs/dbraw/zinc/22/39/67/555223967.db2.gz OYPDQCZJASDLDV-AREMUKBSSA-N 0 0 537.592 3.373 50 5 KGBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)c1 ZINC000103040585 555224831 /nfs/dbraw/zinc/22/48/31/555224831.db2.gz 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CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)c1=NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000254837596 1060017092 /nfs/dbraw/zinc/01/70/92/1060017092.db2.gz HPPGTSQMHJHUPV-UHFFFAOYSA-N 0 0 533.541 3.290 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=NC(=O)c1ccc(F)c(F)c1 ZINC000254843649 1060017400 /nfs/dbraw/zinc/01/74/00/1060017400.db2.gz GKYXTKWNGQDTDY-MRXNPFEDSA-N 0 0 508.481 3.024 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)c1=NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000254843731 1060017443 /nfs/dbraw/zinc/01/74/43/1060017443.db2.gz LLESZYSLNVYAIH-UHFFFAOYSA-N 0 0 533.541 3.290 50 5 KGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000254853404 1060017366 /nfs/dbraw/zinc/01/73/66/1060017366.db2.gz QOGSGBKWXUYWDS-UHFFFAOYSA-N 0 0 531.569 3.023 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccc2c(c1)OCO2 ZINC000254855569 1060017910 /nfs/dbraw/zinc/01/79/10/1060017910.db2.gz YPLDOHCIWYFIAJ-UHFFFAOYSA-N 0 0 526.505 3.245 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=NC(=O)c1ccc(OCC)cc1 ZINC000254866864 1060018152 /nfs/dbraw/zinc/01/81/52/1060018152.db2.gz UQQONWDMIJEMTK-NRFANRHFSA-N 0 0 530.581 3.453 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)c1=NC(=O)c1ccc(OCC)cc1 ZINC000254866866 1060018284 /nfs/dbraw/zinc/01/82/84/1060018284.db2.gz UQQONWDMIJEMTK-OAQYLSRUSA-N 0 0 530.581 3.453 50 5 KGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000254867910 1060018130 /nfs/dbraw/zinc/01/81/30/1060018130.db2.gz HDFUERSLBYVURZ-UHFFFAOYSA-N 0 0 533.541 3.210 50 5 KGBARN CCCCOc1ccc(C(=O)N=c2c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2CCOC)cc1 ZINC000254873113 1060018698 /nfs/dbraw/zinc/01/86/98/1060018698.db2.gz CVXKFOPRKRAWMG-UHFFFAOYSA-N 0 0 518.570 3.392 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000254893709 1060018617 /nfs/dbraw/zinc/01/86/17/1060018617.db2.gz CHEFPRNLSPVBPB-UHFFFAOYSA-N 0 0 527.493 3.425 50 5 KGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)/C=C/C=C/SC ZINC000254898122 1060018830 /nfs/dbraw/zinc/01/88/30/1060018830.db2.gz NFIDEKLGVZPWOT-AIQPQBTBSA-N 0 0 510.616 3.421 50 5 KGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)/C=C/C=C\SC ZINC000254898124 1060018809 /nfs/dbraw/zinc/01/88/09/1060018809.db2.gz NFIDEKLGVZPWOT-IPGZPOHPSA-N 0 0 510.616 3.421 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)c1=NC(=O)c1ccc2c(c1)OCO2 ZINC000263626382 1059541281 /nfs/dbraw/zinc/54/12/81/1059541281.db2.gz AYVXHWOJVCCYDA-UHFFFAOYSA-N 0 0 532.553 3.111 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=NC(=O)c1ccccc1F ZINC000263626490 1059541300 /nfs/dbraw/zinc/54/13/00/1059541300.db2.gz XAIUVNKESKZIFT-KRWDZBQOSA-N 0 0 504.518 3.194 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=NC(=O)c1cccc(C)c1 ZINC000263627525 1059541335 /nfs/dbraw/zinc/54/13/35/1059541335.db2.gz JXTKXGVUARQYAN-FQEVSTJZSA-N 0 0 500.555 3.363 50 5 KGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000263632776 1059541765 /nfs/dbraw/zinc/54/17/65/1059541765.db2.gz UWWYSZCHDXXOPM-UHFFFAOYSA-N 0 0 514.460 3.232 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000334158229 572153129 /nfs/dbraw/zinc/15/31/29/572153129.db2.gz ZRIKHBRMNSFOSS-UHFFFAOYSA-N 0 0 561.536 3.028 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000334158268 572153087 /nfs/dbraw/zinc/15/30/87/572153087.db2.gz CGBXLQFUHSSBJF-UHFFFAOYSA-N 0 0 516.539 3.120 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000334158448 572153504 /nfs/dbraw/zinc/15/35/04/572153504.db2.gz OUMGOWZMDSWGGF-UHFFFAOYSA-N 0 0 516.539 3.120 50 5 KGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000334158495 572153392 /nfs/dbraw/zinc/15/33/92/572153392.db2.gz RNVKWCZULQCHCI-UHFFFAOYSA-N 0 0 562.520 3.455 50 5 KGBARN Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)c12)OC(C)(C)CC3 ZINC000524732050 1059015826 /nfs/dbraw/zinc/01/58/26/1059015826.db2.gz VJDJEYDHPHUGOY-DLBZAZTESA-N 0 0 535.553 3.300 50 5 KGBARN COC(=O)C[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)cc(C)n(CCc2c[nH]cn2)c1=O ZINC000604419593 1059568784 /nfs/dbraw/zinc/56/87/84/1059568784.db2.gz GSZQVOLYESAZQG-IBGZPJMESA-N 0 0 536.570 3.373 50 5 KGBARN COC(=O)C[C@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)cc(C)n(CCc2c[nH]cn2)c1=O ZINC000604419600 1059568619 /nfs/dbraw/zinc/56/86/19/1059568619.db2.gz GSZQVOLYESAZQG-LJQANCHMSA-N 0 0 536.570 3.373 50 5 KGBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccco2)N2[C@@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000824641485 1059573025 /nfs/dbraw/zinc/57/30/25/1059573025.db2.gz XFJRBPWVUIQCQC-ACWZPJHASA-N 0 0 684.574 3.151 50 5 KGBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccco2)N2[C@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000824641496 1059573078 /nfs/dbraw/zinc/57/30/78/1059573078.db2.gz XFJRBPWVUIQCQC-BQXGFVACSA-N 0 0 684.574 3.151 50 5 KGBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccco2)N2[C@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000824641499 1059573171 /nfs/dbraw/zinc/57/31/71/1059573171.db2.gz XFJRBPWVUIQCQC-SCUYQTRWSA-N 0 0 684.574 3.151 50 5 KGBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccco2)N2[C@@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000824641503 1059573112 /nfs/dbraw/zinc/57/31/12/1059573112.db2.gz XFJRBPWVUIQCQC-WBKISLEQSA-N 0 0 684.574 3.151 50 5 KGBARN COc1ccccc1CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@@H]12 ZINC000888088626 1059123767 /nfs/dbraw/zinc/12/37/67/1059123767.db2.gz IYETVBKQSPEVLL-KMCXGMFXSA-N 0 0 500.555 3.246 50 5 KGBARN Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c12)OC(C)(C)CC3 ZINC000888089323 1059127956 /nfs/dbraw/zinc/12/79/56/1059127956.db2.gz VJDJEYDHPHUGOY-SJORKVTESA-N 0 0 535.553 3.300 50 5 KGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000888105617 1059136430 /nfs/dbraw/zinc/13/64/30/1059136430.db2.gz VDTCPNSEQMKMAU-ASSCRZNESA-N 0 0 518.614 3.075 50 5 KGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000888105618 1059136570 /nfs/dbraw/zinc/13/65/70/1059136570.db2.gz VDTCPNSEQMKMAU-HUTYHQDDSA-N 0 0 518.614 3.075 50 5 KGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000888105619 1059136388 /nfs/dbraw/zinc/13/63/88/1059136388.db2.gz VDTCPNSEQMKMAU-IDDVAGJSSA-N 0 0 518.614 3.075 50 5 KGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000888105620 1059136370 /nfs/dbraw/zinc/13/63/70/1059136370.db2.gz VDTCPNSEQMKMAU-YXRNSQSFSA-N 0 0 518.614 3.075 50 5 KGBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c(=O)cccc54)[C@@H]23)cc1 ZINC000888105658 1059136419 /nfs/dbraw/zinc/13/64/19/1059136419.db2.gz PWDZHDMEXMAOQO-LUTDDORASA-N 0 0 514.582 3.289 50 5 KGBARN