smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164741773 720807612 /nfs/dbraw/zinc/80/76/12/720807612.db2.gz BXOWNMFOQPWXNQ-KGLIPLIRSA-N 2 0 398.427 0.204 20 5 GCBDRP C[NH+](C)CCN1CC[C@H]2[C@H]1CCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001164929879 721853346 /nfs/dbraw/zinc/85/33/46/721853346.db2.gz QMQPQQNFBDWOPO-CABCVRRESA-N 2 0 390.492 0.009 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)c([N+](=O)[O-])c1 ZINC000261784972 1185258022 /nfs/dbraw/zinc/25/80/22/1185258022.db2.gz HTDOVQTXYMZSEZ-CZUORRHYSA-N 2 0 389.456 0.774 20 5 GCBDRP COC(=O)COc1ccc(C[N@@H+]2CC[C@H](N3CC[NH2+]CC3)C2)cc1[N+](=O)[O-] ZINC000262113451 1185372539 /nfs/dbraw/zinc/37/25/39/1185372539.db2.gz KTXVVNOFZYLWTF-HNNXBMFYSA-N 2 0 378.429 0.626 20 5 GCBDRP COc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430611277 1185763009 /nfs/dbraw/zinc/76/30/09/1185763009.db2.gz OCTCFLKMQZYJEQ-ZDUSSCGKSA-N 2 0 393.444 0.719 20 5 GCBDRP [NH3+]C1(CNC(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC[NH+](Cc2ccccc2)CC1 ZINC000424016416 1194799106 /nfs/dbraw/zinc/79/91/06/1194799106.db2.gz CIMSUXWJPIPPNF-UHFFFAOYSA-N 2 0 399.451 0.866 20 5 GCBDRP COc1ccc(NC(=O)CCN2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000518797536 1195334673 /nfs/dbraw/zinc/33/46/73/1195334673.db2.gz XGFQCYBLCLTJPY-DGCLKSJQSA-N 2 0 377.401 0.176 20 5 GCBDRP O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]CCN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000520492227 1195767188 /nfs/dbraw/zinc/76/71/88/1195767188.db2.gz QIRLPFQXRHHVKM-LJQANCHMSA-N 2 0 388.472 0.560 20 5 GCBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164741768 720807282 /nfs/dbraw/zinc/80/72/82/720807282.db2.gz BXOWNMFOQPWXNQ-KBPBESRZSA-N 2 0 398.427 0.204 20 5 GCBDRP COCC[N@@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@H]2C1 ZINC001164855318 720893287 /nfs/dbraw/zinc/89/32/87/720893287.db2.gz BGSHWZICWSFJDN-BBRMVZONSA-N 2 0 392.460 0.245 20 5 GCBDRP COc1ccc(NC(=O)CC[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430614727 1185773668 /nfs/dbraw/zinc/77/36/68/1185773668.db2.gz AFYFVYPLSUXWQA-CYBMUJFWSA-N 2 0 393.444 0.719 20 5 GCBDRP C[C@@H]1C[N@@H+](CC2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000247474211 1186123151 /nfs/dbraw/zinc/12/31/51/1186123151.db2.gz JNBFZWKBOYWNMU-RVKKMQEKSA-N 2 0 381.477 0.973 20 5 GCBDRP Cc1nc(N2C[C@H]3CC[N@@H+](C)[C@H]3C2)nc(N2C[C@@H]3CC[NH+](C)[C@@H]3C2)c1[N+](=O)[O-] ZINC000450779174 1196954455 /nfs/dbraw/zinc/95/44/55/1196954455.db2.gz NAPSXDJVCXHUKY-JJXSEGSLSA-N 2 0 387.488 0.974 20 5 GCBDRP CC(C)[NH+]1CCN(C2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000611181261 1201221014 /nfs/dbraw/zinc/22/10/14/1201221014.db2.gz XYUHILQLHCVKSX-SFHVURJKSA-N 2 0 380.493 0.643 20 5 GCBDRP C[NH+]1CCN(C[C@H]([NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2)CC1 ZINC000611408979 1201237105 /nfs/dbraw/zinc/23/71/05/1201237105.db2.gz SGECJLHRERAOSV-MOPGFXCFSA-N 2 0 388.472 0.731 20 5 GCBDRP CC(C)N(C)Cc1nn(-c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)c2c1CC[NH2+]C2 ZINC001164680219 719654397 /nfs/dbraw/zinc/65/43/97/719654397.db2.gz DJRUDLWOTDRMRP-UHFFFAOYSA-N 2 0 386.460 0.743 20 5 GCBDRP COc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430611276 1185763503 /nfs/dbraw/zinc/76/35/03/1185763503.db2.gz OCTCFLKMQZYJEQ-CYBMUJFWSA-N 2 0 393.444 0.719 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000430617864 1185786865 /nfs/dbraw/zinc/78/68/65/1185786865.db2.gz PQHYNEFQVAWCNB-OAHLLOKOSA-N 2 0 375.429 0.338 20 5 GCBDRP COC(=O)COc1ccc(C[NH2+]C[C@H](C)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000474360651 1196111473 /nfs/dbraw/zinc/11/14/73/1196111473.db2.gz YLLYWKILHDRPKN-AWEZNQCLSA-N 2 0 380.445 0.872 20 5 GCBDRP CN1CCN(CC[NH+](C)C)C(=O)C12CC[NH+]([C@@H]1CC[C@@H](C[N+](=O)[O-])C1)CC2 ZINC001169018317 1201931012 /nfs/dbraw/zinc/93/10/12/1201931012.db2.gz AQGGYDPQVTWVKS-IAGOWNOFSA-N 2 0 381.521 0.602 20 5 GCBDRP COCC[N@@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@@H]2C1 ZINC001164855329 720893142 /nfs/dbraw/zinc/89/31/42/720893142.db2.gz BGSHWZICWSFJDN-CZUORRHYSA-N 2 0 392.460 0.245 20 5 GCBDRP COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430665395 1185928112 /nfs/dbraw/zinc/92/81/12/1185928112.db2.gz MRKJVRVMCHAVHW-LBPRGKRZSA-N 2 0 379.417 0.329 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@@H]3C[NH2+]C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000420261928 1194218681 /nfs/dbraw/zinc/21/86/81/1194218681.db2.gz QHDVSDWEPPAYBC-ZIAGYGMSSA-N 2 0 397.501 0.480 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@@H]3C[NH2+]C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000420261926 1194218767 /nfs/dbraw/zinc/21/87/67/1194218767.db2.gz QHDVSDWEPPAYBC-KGLIPLIRSA-N 2 0 397.501 0.480 20 5 GCBDRP CN(C[C@@H]1CCC[N@@H+]1C)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000420640872 1194253005 /nfs/dbraw/zinc/25/30/05/1194253005.db2.gz TVLZDGVVYIJVRR-AWEZNQCLSA-N 2 0 399.517 0.965 20 5 GCBDRP CNc1nccc(C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)c1[N+](=O)[O-] ZINC000583881288 1200739735 /nfs/dbraw/zinc/73/97/35/1200739735.db2.gz XIOZSPROBCLFPQ-UHFFFAOYSA-N 2 0 399.455 1.369 20 5 GCBDRP CN(C)C(=O)C[N@@H+]1CCOCC2(CC[NH+]([C@@H]3CC[C@@H](C[N+](=O)[O-])C3)CC2)C1 ZINC001169025171 1201931629 /nfs/dbraw/zinc/93/16/29/1201931629.db2.gz SODUDAXYFLPCCB-IAGOWNOFSA-N 2 0 382.505 0.934 20 5 GCBDRP C[C@H](C[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CN1CC[NH+](C)CC1 ZINC000573439502 1192901317 /nfs/dbraw/zinc/90/13/17/1192901317.db2.gz TUNLQGANPXBNSR-OAHLLOKOSA-N 2 0 384.502 0.842 20 5 GCBDRP C[C@@H]1CC[C@H](C)[N@H+]1CCN1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000247244206 1184844912 /nfs/dbraw/zinc/84/49/12/1184844912.db2.gz DQHUTMKKTQUOCE-SOLBZPMBSA-N 2 0 380.493 0.643 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)c([N+](=O)[O-])c1 ZINC000261784970 1185257864 /nfs/dbraw/zinc/25/78/64/1185257864.db2.gz HTDOVQTXYMZSEZ-CJNGLKHVSA-N 2 0 389.456 0.774 20 5 GCBDRP COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000430623711 1185806640 /nfs/dbraw/zinc/80/66/40/1185806640.db2.gz HVLIQYPFVVMOCQ-UHFFFAOYSA-N 2 0 379.417 0.296 20 5 GCBDRP Nc1nccc(C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)c1[N+](=O)[O-] ZINC000594258662 1201138015 /nfs/dbraw/zinc/13/80/15/1201138015.db2.gz TWUAUPAZTHZQTI-UHFFFAOYSA-N 2 0 385.428 0.909 20 5 GCBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164741775 720807316 /nfs/dbraw/zinc/80/73/16/720807316.db2.gz BXOWNMFOQPWXNQ-UONOGXRCSA-N 2 0 398.427 0.204 20 5 GCBDRP CN(CC[NH+](C)C)c1cc(-c2nn[nH]n2)c([N+](=O)[O-])c(N(C)CC[NH+](C)C)c1 ZINC000821584944 606140577 /nfs/dbraw/zinc/14/05/77/606140577.db2.gz YURLTNRQIDUFKJ-UHFFFAOYSA-N 2 0 391.480 0.771 20 5 GCBDRP COC(=O)C(C(=O)OC)c1ncc(NC(=[NH2+])NCCCC[NH3+])cc1[N+](=O)[O-] ZINC001167878150 1192560719 /nfs/dbraw/zinc/56/07/19/1192560719.db2.gz GZIPQFZKCVZGPH-UHFFFAOYSA-N 2 0 382.377 0.095 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(NCC2([NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000419010691 1192717094 /nfs/dbraw/zinc/71/70/94/1192717094.db2.gz YLSZBFFAUMZWGH-UHFFFAOYSA-N 2 0 385.490 0.941 20 5 GCBDRP COC(=O)COc1ccc(C[N@@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)cc1[N+](=O)[O-] ZINC000262113453 1185375911 /nfs/dbraw/zinc/37/59/11/1185375911.db2.gz KTXVVNOFZYLWTF-OAHLLOKOSA-N 2 0 378.429 0.626 20 5 GCBDRP C[N@H+](CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21)CC(=O)N1CC[NH2+]CC1 ZINC000430611672 1185759152 /nfs/dbraw/zinc/75/91/52/1185759152.db2.gz PKSPDTODFWGGLG-UHFFFAOYSA-N 2 0 377.401 0.256 20 5 GCBDRP CN1CC[NH+](CC2(C)CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000364650019 1187453295 /nfs/dbraw/zinc/45/32/95/1187453295.db2.gz OBCKSYOBSXIDRK-KRWDZBQOSA-N 2 0 380.493 0.502 20 5 GCBDRP C[NH+](C)CCN(CC[NH+](C)C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000067304643 1193915970 /nfs/dbraw/zinc/91/59/70/1193915970.db2.gz CAZWXVBMPBHVKX-UHFFFAOYSA-N 2 0 375.433 0.741 20 5 GCBDRP C[C@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])[C@@H](C[NH3+])C1 ZINC000420256931 1194218387 /nfs/dbraw/zinc/21/83/87/1194218387.db2.gz HSKGXUPPSWBMSH-UONOGXRCSA-N 2 0 399.517 0.998 20 5 GCBDRP C[C@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])[C@H](C[NH3+])C1 ZINC000420256929 1194218673 /nfs/dbraw/zinc/21/86/73/1194218673.db2.gz HSKGXUPPSWBMSH-KBPBESRZSA-N 2 0 399.517 0.998 20 5 GCBDRP COC(=O)COc1ccc(C[NH2+][C@H](C)CN2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000474359439 1196111716 /nfs/dbraw/zinc/11/17/16/1196111716.db2.gz DOLOMNVPLJTERF-CQSZACIVSA-N 2 0 380.445 0.872 20 5 GCBDRP COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(CC[NH+](C)C)CC[NH+](C)C ZINC000527374008 1196784303 /nfs/dbraw/zinc/78/43/03/1196784303.db2.gz OFQMYHWHUBAQDH-UHFFFAOYSA-N 2 0 381.433 0.494 20 5 GCBDRP CNc1nccc(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)c1[N+](=O)[O-] ZINC000582794280 1200739384 /nfs/dbraw/zinc/73/93/84/1200739384.db2.gz IHJDGAPHXDZGNT-UHFFFAOYSA-N 2 0 376.461 1.320 20 5 GCBDRP CC(C)[NH+]1CCN(C2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000611181259 1201221081 /nfs/dbraw/zinc/22/10/81/1201221081.db2.gz XYUHILQLHCVKSX-GOSISDBHSA-N 2 0 380.493 0.643 20 5 GCBDRP [NH2+]=C(NC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)SCC[NH3+] ZINC001173690868 1205726488 /nfs/dbraw/zinc/72/64/88/1205726488.db2.gz DFFLMSWESYCCLV-UHFFFAOYSA-N 2 0 387.487 0.964 20 5 GCBDRP Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C[C@H]3C2)cn1 ZINC001164761942 721249717 /nfs/dbraw/zinc/24/97/17/721249717.db2.gz KRMSSKPTKQFGEO-GDBMZVCRSA-N 2 0 398.471 0.763 20 5 GCBDRP COc1ccc(NC(=O)CC[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430614730 1185773636 /nfs/dbraw/zinc/77/36/36/1185773636.db2.gz AFYFVYPLSUXWQA-ZDUSSCGKSA-N 2 0 393.444 0.719 20 5 GCBDRP COc1ccc(NC(=O)CC[N@H+](C)CC(=O)N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000430617465 1185789751 /nfs/dbraw/zinc/78/97/51/1185789751.db2.gz MXVAVUFEDCGCQW-UHFFFAOYSA-N 2 0 379.417 0.296 20 5 GCBDRP [NH3+]CCNC(=O)[C@@H]1CCCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667423 1185828728 /nfs/dbraw/zinc/82/87/28/1185828728.db2.gz SETQVLKCBKGIJQ-CYBMUJFWSA-N 2 0 384.458 0.155 20 5 GCBDRP C[NH+]1CCN(c2ncccc2C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000581365612 1187713744 /nfs/dbraw/zinc/71/37/44/1187713744.db2.gz XUOOPAGZJNWNCH-MRXNPFEDSA-N 2 0 375.433 0.089 20 5 GCBDRP COc1ccc(NC(=O)CCN2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000518797535 1195334519 /nfs/dbraw/zinc/33/45/19/1195334519.db2.gz XGFQCYBLCLTJPY-AAEUAGOBSA-N 2 0 377.401 0.176 20 5 GCBDRP COc1ccc(NC(=O)C(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc1[N+](=O)[O-] ZINC000527124268 1196767555 /nfs/dbraw/zinc/76/75/55/1196767555.db2.gz PNBXEGGDRYXABQ-UHFFFAOYSA-N 2 0 381.433 0.494 20 5 GCBDRP Cc1nc(N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)nc(N2C[C@@H]3C[NH+](C)C[C@@H]3C2)c1[N+](=O)[O-] ZINC000302827439 1199928556 /nfs/dbraw/zinc/92/85/56/1199928556.db2.gz BKMVZEANBUSAOK-GEEKYZPCSA-N 2 0 387.488 0.689 20 5 GCBDRP CN1CCN(CC[NH+](C)C)C(=O)C12CC[NH+]([C@H]1CC[C@@H](C[N+](=O)[O-])C1)CC2 ZINC001169018323 1201931197 /nfs/dbraw/zinc/93/11/97/1201931197.db2.gz AQGGYDPQVTWVKS-SJORKVTESA-N 2 0 381.521 0.602 20 5 GCBDRP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C[C@@H]3C2)cn1 ZINC001164761944 721248922 /nfs/dbraw/zinc/24/89/22/721248922.db2.gz KRMSSKPTKQFGEO-HOCLYGCPSA-N 2 0 398.471 0.763 20 5 GCBDRP CC(C)[NH+]1CCC(N2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000433464673 1193864924 /nfs/dbraw/zinc/86/49/24/1193864924.db2.gz XUQYJISHVSHMJU-GOSISDBHSA-N 2 0 380.493 0.643 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@H]3C[NH2+]C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000420261927 1194218599 /nfs/dbraw/zinc/21/85/99/1194218599.db2.gz QHDVSDWEPPAYBC-UONOGXRCSA-N 2 0 397.501 0.480 20 5 GCBDRP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]CCN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000520492226 1195766885 /nfs/dbraw/zinc/76/68/85/1195766885.db2.gz QIRLPFQXRHHVKM-IBGZPJMESA-N 2 0 388.472 0.560 20 5 GCBDRP COC(=O)COc1ccc(C[NH2+]C[C@@H](C)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000474360653 1196111710 /nfs/dbraw/zinc/11/17/10/1196111710.db2.gz YLLYWKILHDRPKN-CQSZACIVSA-N 2 0 380.445 0.872 20 5 GCBDRP CN(C)C(=O)C[N@@H+]1CCOCC2(CC[NH+]([C@@H]3CC[C@H](C[N+](=O)[O-])C3)CC2)C1 ZINC001169025169 1201931462 /nfs/dbraw/zinc/93/14/62/1201931462.db2.gz SODUDAXYFLPCCB-DLBZAZTESA-N 2 0 382.505 0.934 20 5 GCBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164741776 720807184 /nfs/dbraw/zinc/80/71/84/720807184.db2.gz BXOWNMFOQPWXNQ-ZIAGYGMSSA-N 2 0 398.427 0.204 20 5 GCBDRP Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C[C@@H]3C2)cn1 ZINC001164761945 721249987 /nfs/dbraw/zinc/24/99/87/721249987.db2.gz KRMSSKPTKQFGEO-ZBFHGGJFSA-N 2 0 398.471 0.763 20 5 GCBDRP C[NH+](C)CCCNC(=O)c1ccc(C(=O)NCCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000279708252 1192580734 /nfs/dbraw/zinc/58/07/34/1192580734.db2.gz KJSXRCFPIURSAI-UHFFFAOYSA-N 2 0 379.461 0.958 20 5 GCBDRP COc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000430604060 1185688215 /nfs/dbraw/zinc/68/82/15/1185688215.db2.gz LSLONQBQAWQTEN-UHFFFAOYSA-N 2 0 379.417 0.296 20 5 GCBDRP COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430606478 1185723194 /nfs/dbraw/zinc/72/31/94/1185723194.db2.gz VWXXKZHQLFRMEO-CYBMUJFWSA-N 2 0 393.444 0.719 20 5 GCBDRP [NH3+]CCNC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652162 1185876487 /nfs/dbraw/zinc/87/64/87/1185876487.db2.gz XGNJHTHLHMFLLK-LLVKDONJSA-N 2 0 383.836 0.974 20 5 GCBDRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@H](O)Cn3cc([N+](=O)[O-])cn3)cn2)CC1 ZINC000514774464 1194906917 /nfs/dbraw/zinc/90/69/17/1194906917.db2.gz HWRJCZOYXWVAIH-INIZCTEOSA-N 2 0 375.433 0.089 20 5 GCBDRP C[NH+](C)CCN(CC[NH+](C)C)C(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000530641245 1197002653 /nfs/dbraw/zinc/00/26/53/1197002653.db2.gz BFNVTRFIDCLDCB-UHFFFAOYSA-N 2 0 399.879 0.930 20 5 GCBDRP C[NH+]1CCN(C[C@H]([NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2)CC1 ZINC000611408980 1201237036 /nfs/dbraw/zinc/23/70/36/1201237036.db2.gz SGECJLHRERAOSV-OALUTQOASA-N 2 0 388.472 0.731 20 5 GCBDRP CNC(=O)C[N@@H+]1CCCC12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164692856 719757820 /nfs/dbraw/zinc/75/78/20/719757820.db2.gz WHSURDMYLNXYAN-UHFFFAOYSA-N 2 0 389.460 0.252 20 5 GCBDRP O=[N+]([O-])c1c(N2C[C@H]3C[NH2+]C[C@@]3(c3ccccc3)C2)ncnc1N1CC[NH2+]CC1 ZINC001167205925 1184635294 /nfs/dbraw/zinc/63/52/94/1184635294.db2.gz OWKMFHBVKNLJSB-UZLBHIALSA-N 2 0 395.467 0.772 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)c([N+](=O)[O-])c1 ZINC000261784976 1185258125 /nfs/dbraw/zinc/25/81/25/1185258125.db2.gz HTDOVQTXYMZSEZ-XJKSGUPXSA-N 2 0 389.456 0.774 20 5 GCBDRP [NH3+]CCNC(=O)[C@H]1CCC[N@H+](CCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000430607698 1185729776 /nfs/dbraw/zinc/72/97/76/1185729776.db2.gz CTKTZMGSXZGOEY-ZDUSSCGKSA-N 2 0 391.428 0.680 20 5 GCBDRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)cn2)CC1 ZINC000514774465 1194906737 /nfs/dbraw/zinc/90/67/37/1194906737.db2.gz HWRJCZOYXWVAIH-MRXNPFEDSA-N 2 0 375.433 0.089 20 5 GCBDRP CN1CCN(CC[NH+](C)C)C(=O)C12CC[NH+]([C@@H]1CC[C@H](C[N+](=O)[O-])C1)CC2 ZINC001169018311 1201931192 /nfs/dbraw/zinc/93/11/92/1201931192.db2.gz AQGGYDPQVTWVKS-DLBZAZTESA-N 2 0 381.521 0.602 20 5 GCBDRP [NH2+]=C(NCCCC[NH3+])NC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173690021 1205726341 /nfs/dbraw/zinc/72/63/41/1205726341.db2.gz BJMWLAOTYUDFGB-UHFFFAOYSA-N 2 0 398.489 0.601 20 5 GCBDRP COC(=O)C(C(=O)OC)c1cc(NC(=[NH2+])NCCCC[NH3+])ccc1[N+](=O)[O-] ZINC001167883662 1192571987 /nfs/dbraw/zinc/57/19/87/1192571987.db2.gz LHXAXPOFSOJNNI-UHFFFAOYSA-N 2 0 381.389 0.700 20 5 GCBDRP CN(C[C@H]1CCC[N@@H+]1C)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000420640875 1194252936 /nfs/dbraw/zinc/25/29/36/1194252936.db2.gz TVLZDGVVYIJVRR-CQSZACIVSA-N 2 0 399.517 0.965 20 5 GCBDRP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000426975922 1195498510 /nfs/dbraw/zinc/49/85/10/1195498510.db2.gz CSRVMRAZJYCOAQ-HNNXBMFYSA-N 2 0 381.481 0.849 20 5 GCBDRP CN(C)C(=O)C[N@@H+]1CCOCC2(CC[NH+]([C@H]3CC[C@H](C[N+](=O)[O-])C3)CC2)C1 ZINC001169025173 1201931357 /nfs/dbraw/zinc/93/13/57/1201931357.db2.gz SODUDAXYFLPCCB-IRXDYDNUSA-N 2 0 382.505 0.934 20 5 GCBDRP CN(CC[NH3+])CC[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173698331 1205726595 /nfs/dbraw/zinc/72/65/95/1205726595.db2.gz XUVWCRHDGYXXNO-UHFFFAOYSA-N 2 0 385.490 0.228 20 5 GCBDRP O=[N+]([O-])c1cnc(N2CCc3ncc(C[NH+]4CCCC4)n3CC2)nc1C1C[NH2+]C1 ZINC001164745716 720598320 /nfs/dbraw/zinc/59/83/20/720598320.db2.gz VSDPEJBBKMVQLD-UHFFFAOYSA-N 2 0 398.471 0.927 20 5 GCBDRP C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001164929890 721853428 /nfs/dbraw/zinc/85/34/28/721853428.db2.gz QMQPQQNFBDWOPO-LSDHHAIUSA-N 2 0 390.492 0.009 20 5 GCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1C[C@@H]2C[N@@H+](CC3CC3)C[C@H](C1)O2 ZINC001164966229 722069269 /nfs/dbraw/zinc/06/92/69/722069269.db2.gz ZGIMATTWAGZFQI-GASCZTMLSA-N 2 0 389.460 0.094 20 5 GCBDRP CN1CC[NH+](CC2(C)CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000364650020 1187452991 /nfs/dbraw/zinc/45/29/91/1187452991.db2.gz OBCKSYOBSXIDRK-QGZVFWFLSA-N 2 0 380.493 0.502 20 5 GCBDRP C[NH+]1CCN(c2cc(C[NH2+]C[C@H](O)Cn3cc([N+](=O)[O-])cn3)ccn2)CC1 ZINC000514600378 1194886407 /nfs/dbraw/zinc/88/64/07/1194886407.db2.gz VYMDTRBLLLCCHR-INIZCTEOSA-N 2 0 375.433 0.089 20 5 GCBDRP COC(=O)COc1ccc(C[NH2+][C@@H](C)CN2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000474359435 1196111539 /nfs/dbraw/zinc/11/15/39/1196111539.db2.gz DOLOMNVPLJTERF-AWEZNQCLSA-N 2 0 380.445 0.872 20 5 GCBDRP C[NH+](C)CCN(CC[NH+](C)C)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000530880275 1197023047 /nfs/dbraw/zinc/02/30/47/1197023047.db2.gz ZDJBSQLRFNROGY-UHFFFAOYSA-N 2 0 393.444 0.272 20 5 GCBDRP C[NH+](C)CCN(CC[NH+](C)C)C(=O)Cc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000531122360 1197047100 /nfs/dbraw/zinc/04/71/00/1197047100.db2.gz JKVLLFQAPVYVKU-UHFFFAOYSA-N 2 0 380.445 0.860 20 5 GCBDRP C[NH+](C)CCN1CC[C@H]2[C@@H]1CCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001164929883 721853408 /nfs/dbraw/zinc/85/34/08/721853408.db2.gz QMQPQQNFBDWOPO-GJZGRUSLSA-N 2 0 390.492 0.009 20 5 GCBDRP C[NH+](C)CCN1CC[C@@H]2[C@H]1CCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001164929887 721853473 /nfs/dbraw/zinc/85/34/73/721853473.db2.gz QMQPQQNFBDWOPO-HUUCEWRRSA-N 2 0 390.492 0.009 20 5 GCBDRP COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430665393 1185927897 /nfs/dbraw/zinc/92/78/97/1185927897.db2.gz MRKJVRVMCHAVHW-GFCCVEGCSA-N 2 0 379.417 0.329 20 5 GCBDRP [NH3+]CCNC(=O)[C@H]1CCCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667424 1187718803 /nfs/dbraw/zinc/71/88/03/1187718803.db2.gz SETQVLKCBKGIJQ-ZDUSSCGKSA-N 2 0 384.458 0.155 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(NCC[C@H]2CCC[NH2+]2)c([N+](=O)[O-])c1 ZINC000420244130 1194217936 /nfs/dbraw/zinc/21/79/36/1194217936.db2.gz XSVDENCCWKJQDF-CYBMUJFWSA-N 2 0 385.490 0.989 20 5 GCBDRP CCn1cc(S(=O)(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c([N+](=O)[O-])n1 ZINC000444200075 1196360758 /nfs/dbraw/zinc/36/07/58/1196360758.db2.gz SERHIROASOGBSZ-UHFFFAOYSA-N 2 0 388.494 0.458 20 5 GCBDRP CN(C)C(=O)C[N@@H+]1CCOCC2(CC[NH+]([C@H]3CC[C@@H](C[N+](=O)[O-])C3)CC2)C1 ZINC001169025175 1201931572 /nfs/dbraw/zinc/93/15/72/1201931572.db2.gz SODUDAXYFLPCCB-SJORKVTESA-N 2 0 382.505 0.934 20 5 GCBDRP COCC[N@@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@H]2C1 ZINC001164855332 720893045 /nfs/dbraw/zinc/89/30/45/720893045.db2.gz BGSHWZICWSFJDN-XJKSGUPXSA-N 2 0 392.460 0.245 20 5 GCBDRP Cn1cc([N+](=O)[O-])c(S(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)n1 ZINC000599205560 530160619 /nfs/dbraw/zinc/16/06/19/530160619.db2.gz HJSZXAQGFSJRGU-UHFFFAOYSA-N 2 0 376.483 0.222 20 5 GCBDRP COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430606479 1185722682 /nfs/dbraw/zinc/72/26/82/1185722682.db2.gz VWXXKZHQLFRMEO-ZDUSSCGKSA-N 2 0 393.444 0.719 20 5 GCBDRP CC(C)[NH+]1CCC(N2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000433464674 1193865043 /nfs/dbraw/zinc/86/50/43/1193865043.db2.gz XUQYJISHVSHMJU-SFHVURJKSA-N 2 0 380.493 0.643 20 5 GCBDRP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@H]3C[NH2+]C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000420261925 1194218663 /nfs/dbraw/zinc/21/86/63/1194218663.db2.gz QHDVSDWEPPAYBC-KBPBESRZSA-N 2 0 397.501 0.480 20 5 GCBDRP C[NH+]1CCN(c2cc(C[NH2+]C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)ccn2)CC1 ZINC000514600379 1194886334 /nfs/dbraw/zinc/88/63/34/1194886334.db2.gz VYMDTRBLLLCCHR-MRXNPFEDSA-N 2 0 375.433 0.089 20 5 GCBDRP COc1ccc(NC(=O)CCN2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000518797537 1195334321 /nfs/dbraw/zinc/33/43/21/1195334321.db2.gz XGFQCYBLCLTJPY-WCQYABFASA-N 2 0 377.401 0.176 20 5 GCBDRP COc1ccc(NC(=O)CCN2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000518797538 1195334452 /nfs/dbraw/zinc/33/44/52/1195334452.db2.gz XGFQCYBLCLTJPY-YPMHNXCESA-N 2 0 377.401 0.176 20 5 GCBDRP C[C@@H]1C[N@H+](C)[C@@H](C)CN1c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000443494909 1196061264 /nfs/dbraw/zinc/06/12/64/1196061264.db2.gz AMEXBACRSXXIKX-UONOGXRCSA-N 2 0 399.517 0.964 20 5 GCBDRP Cc1nc(NCC[N@H+]2CC=CCC2)nc(NCC[NH+]2CC=CCC2)c1[N+](=O)[O-] ZINC000530430011 1196987134 /nfs/dbraw/zinc/98/71/34/1196987134.db2.gz DQJPWAKPVIMYSD-UHFFFAOYSA-N 2 0 387.488 0.885 20 5 GCBDRP COCC[N@@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@@H]2C1 ZINC001164855326 720893004 /nfs/dbraw/zinc/89/30/04/720893004.db2.gz BGSHWZICWSFJDN-CJNGLKHVSA-N 2 0 392.460 0.245 20 5 GCBDRP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C[C@H]3C2)cn1 ZINC001164761943 721249109 /nfs/dbraw/zinc/24/91/09/721249109.db2.gz KRMSSKPTKQFGEO-GOEBONIOSA-N 2 0 398.471 0.763 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)c([N+](=O)[O-])c1 ZINC000261784967 1185257798 /nfs/dbraw/zinc/25/77/98/1185257798.db2.gz HTDOVQTXYMZSEZ-BBRMVZONSA-N 2 0 389.456 0.774 20 5 GCBDRP NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000430617863 1185786741 /nfs/dbraw/zinc/78/67/41/1185786741.db2.gz PQHYNEFQVAWCNB-HNNXBMFYSA-N 2 0 375.429 0.338 20 5 GCBDRP [NH3+]CCNC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652165 1185876561 /nfs/dbraw/zinc/87/65/61/1185876561.db2.gz XGNJHTHLHMFLLK-NSHDSACASA-N 2 0 383.836 0.974 20 5 GCBDRP COC(=O)COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)cc1[N+](=O)[O-] ZINC000261749214 1193865016 /nfs/dbraw/zinc/86/50/16/1193865016.db2.gz CBOYIQIRLOWHRW-CQSZACIVSA-N 2 0 394.428 0.434 20 5 GCBDRP C[C@@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])[C@@H](C[NH3+])C1 ZINC000420256932 1194218553 /nfs/dbraw/zinc/21/85/53/1194218553.db2.gz HSKGXUPPSWBMSH-ZIAGYGMSSA-N 2 0 399.517 0.998 20 5 GCBDRP C[C@@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])[C@H](C[NH3+])C1 ZINC000420256930 1194218714 /nfs/dbraw/zinc/21/87/14/1194218714.db2.gz HSKGXUPPSWBMSH-KGLIPLIRSA-N 2 0 399.517 0.998 20 5 GCBDRP C[C@@H]1C[N@@H+](CC2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000173623527 1200356771 /nfs/dbraw/zinc/35/67/71/1200356771.db2.gz JNBFZWKBOYWNMU-DAYGRLMNSA-N 2 0 381.477 0.973 20 5 GCBDRP C[C@@H]1C[NH+](CC2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@@H](C)O1 ZINC000173623622 1200357308 /nfs/dbraw/zinc/35/73/08/1200357308.db2.gz JNBFZWKBOYWNMU-RKVPGOIHSA-N 2 0 381.477 0.973 20 5 GCBDRP C[NH+]1CCN(C[C@@H]([NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2)CC1 ZINC000611408981 1201236758 /nfs/dbraw/zinc/23/67/58/1201236758.db2.gz SGECJLHRERAOSV-RBUKOAKNSA-N 2 0 388.472 0.731 20 5 GCBDRP C[NH+]1CCN(C[C@@H]([NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2)CC1 ZINC000611408982 1201236888 /nfs/dbraw/zinc/23/68/88/1201236888.db2.gz SGECJLHRERAOSV-RTBURBONSA-N 2 0 388.472 0.731 20 5 GCBDRP CN1CCN(CC[NH+](C)C)C(=O)C12CC[NH+]([C@H]1CC[C@H](C[N+](=O)[O-])C1)CC2 ZINC001169018320 1201931118 /nfs/dbraw/zinc/93/11/18/1201931118.db2.gz AQGGYDPQVTWVKS-IRXDYDNUSA-N 2 0 381.521 0.602 20 5 GCBDRP C[C@@H](C[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CN1CC[NH+](C)CC1 ZINC000573439499 1192901410 /nfs/dbraw/zinc/90/14/10/1192901410.db2.gz TUNLQGANPXBNSR-HNNXBMFYSA-N 2 0 384.502 0.842 20 5 GCBDRP [NH3+]CCNC(=O)[C@@H]1CCC[N@H+](CCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000430607695 1185729717 /nfs/dbraw/zinc/72/97/17/1185729717.db2.gz CTKTZMGSXZGOEY-CYBMUJFWSA-N 2 0 391.428 0.680 20 5 GCBDRP C[NH+]1CCN(Cc2ccc(C[NH2+]C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)cc2)CC1 ZINC000582415337 1186526647 /nfs/dbraw/zinc/52/66/47/1186526647.db2.gz OZVGZISOODCNEN-LJQANCHMSA-N 2 0 388.472 0.689 20 5 GCBDRP C[NH+]1CCN(c2ncccc2C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000581365611 1187713854 /nfs/dbraw/zinc/71/38/54/1187713854.db2.gz XUOOPAGZJNWNCH-INIZCTEOSA-N 2 0 375.433 0.089 20 5 GCBDRP COC(=O)COc1ccc(C[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)cc1[N+](=O)[O-] ZINC000261749212 1193865285 /nfs/dbraw/zinc/86/52/85/1193865285.db2.gz CBOYIQIRLOWHRW-AWEZNQCLSA-N 2 0 394.428 0.434 20 5 GCBDRP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000426975924 1195498332 /nfs/dbraw/zinc/49/83/32/1195498332.db2.gz CSRVMRAZJYCOAQ-OAHLLOKOSA-N 2 0 381.481 0.849 20 5 GCBDRP