smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC[C@@H]2CC[C@]3(COCC[N@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142941 206207161 /nfs/dbraw/zinc/20/71/61/206207161.db2.gz XOTFPNRAMRBLIV-GMAHTHKFSA-N 1 0 392.503 2.858 40 30 GFEBRO CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1 ZINC000059489983 570659157 /nfs/dbraw/zinc/65/91/57/570659157.db2.gz KIUJUAMIRNOEJI-UHFFFAOYSA-N 1 0 397.501 2.509 40 30 GFEBRO C#CCOc1ccccc1CN1C[C@@H]2C[C@@H](O)C[N@H+]2C[C@@H]1Cc1ccccc1 ZINC000022917220 570296875 /nfs/dbraw/zinc/29/68/75/570296875.db2.gz VCUYWCSRDSHDAW-RJGXRXQPSA-N 1 0 376.500 2.561 40 30 GFEBRO C[N@@H+]1CC[C@@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306128024 206199514 /nfs/dbraw/zinc/19/95/14/206199514.db2.gz GNXOZEYOQRMIKH-LJQANCHMSA-N 1 0 390.487 2.706 40 30 GFEBRO COC(=O)C[N+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(O)cc1 ZINC000002155341 570588849 /nfs/dbraw/zinc/58/88/49/570588849.db2.gz KBIDLBJTJNLXFN-HSTJUUNISA-O 1 0 386.468 2.869 40 30 GFEBRO O=C1c2ccccc2C(=O)N1CCC[N@H+]1C[C@@H]2C[C@@H](Cc3c(O)cccc32)C1 ZINC000096517743 570754093 /nfs/dbraw/zinc/75/40/93/570754093.db2.gz WTYVJNBYFNAPMW-TWOQFEAHSA-N 1 0 376.456 2.696 40 30 GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1 ZINC000019014266 570282097 /nfs/dbraw/zinc/28/20/97/570282097.db2.gz CPSGFUQKYJAUPP-LJQANCHMSA-N 1 0 386.455 2.833 40 30 GFEBRO C[N@@H+]1CC[C@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140449 206205757 /nfs/dbraw/zinc/20/57/57/206205757.db2.gz UTYXBSJYQHVUKG-FQEVSTJZSA-N 1 0 390.487 2.706 40 30 GFEBRO N#Cc1ccc(C[N@H+]2CCOC[C@@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104169 570710973 /nfs/dbraw/zinc/71/09/73/570710973.db2.gz JXAWUUNFDIGMIQ-QFIPXVFZSA-N 1 0 379.435 2.953 40 30 GFEBRO C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(OC)cc2)on1 ZINC000020463594 518253708 /nfs/dbraw/zinc/25/37/08/518253708.db2.gz XJXRPKLOVXUJFW-ROUUACIJSA-N 1 0 381.476 2.600 40 30 biogenic,in-vitro GFEBRO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C(C)C)cc2)[nH]c1=O ZINC000013634052 570764638 /nfs/dbraw/zinc/76/46/38/570764638.db2.gz SFYVVLAAVFLSLI-UHFFFAOYSA-N 1 0 385.468 2.756 40 30 GFEBRO C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 ZINC000020503941 291117547 /nfs/dbraw/zinc/11/75/47/291117547.db2.gz YFPKXEWXEDDTGO-JENIJYKNSA-N 1 0 386.565 2.805 40 30 biogenic,in-vitro GFEBRO C=C(C)C[NH+]1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1 ZINC000022574168 518603298 /nfs/dbraw/zinc/60/32/98/518603298.db2.gz QNVULRUZGVMQAE-UHFFFAOYSA-N 1 0 380.536 2.957 40 30 GFEBRO C[NH+](C)CCNc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)n1 ZINC000329071743 206243461 /nfs/dbraw/zinc/24/34/61/206243461.db2.gz ZSKYHWJHQCBUFB-UHFFFAOYSA-N 1 0 376.439 2.715 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2)cc1 ZINC000022607451 525965539 /nfs/dbraw/zinc/96/55/39/525965539.db2.gz DIIQDPJWJTWGNK-INIZCTEOSA-N 1 0 378.436 2.563 40 30 GFEBRO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000013634099 570764591 /nfs/dbraw/zinc/76/45/91/570764591.db2.gz CGCXRGYIIOUEPQ-UHFFFAOYSA-N 1 0 391.859 2.594 40 30 GFEBRO C=C(C)COc1ccccc1C[NH+]1CCC(O)(c2cnc(OC)nc2OC)CC1 ZINC000012186379 206245204 /nfs/dbraw/zinc/24/52/04/206245204.db2.gz WUYFXSGLIJYAJW-UHFFFAOYSA-N 1 0 399.491 2.932 40 30 GFEBRO C[NH+]1CCC2(CC1)CN(S(=O)(=O)c1ccc(C#N)cc1)Cc1ccccc12 ZINC000096242399 208293566 /nfs/dbraw/zinc/29/35/66/208293566.db2.gz KMHKLBWSOFTIKZ-UHFFFAOYSA-N 1 0 381.501 2.726 40 30 GFEBRO CN(C)c1cc[n+](CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000004950102 551095449 /nfs/dbraw/zinc/09/54/49/551095449.db2.gz MPFAGJYFQGKAJH-UHFFFAOYSA-N 1 0 388.241 2.792 40 30 GFEBRO CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H](C)[NH+]3CCCC3)CCCCC2)cn1 ZINC000019079827 209171869 /nfs/dbraw/zinc/17/18/69/209171869.db2.gz FYSVHQSBLGVZGM-KRWDZBQOSA-N 1 0 382.508 2.695 40 30 GFEBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000225776224 529777370 /nfs/dbraw/zinc/77/73/70/529777370.db2.gz JOGXGHHHCOBZID-UHFFFAOYSA-N 1 0 379.533 2.991 40 30 GFEBRO CCc1ccccc1NC(=O)C[C@@H]1N=C(NC(=[NH2+])Nc2ccc(C)cc2)NC1=O ZINC000022607463 521878905 /nfs/dbraw/zinc/87/89/05/521878905.db2.gz NGBUAWVWIHPBNF-KRWDZBQOSA-N 1 0 392.463 2.817 40 30 GFEBRO C=CCNC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(-c2ccco2)nc(C)n1 ZINC000015672608 571041365 /nfs/dbraw/zinc/04/13/65/571041365.db2.gz JYBXRTIPQSRBCY-BBWFWOEESA-N 1 0 381.480 2.708 40 30 biogenic,in-vitro GFEBRO C[NH+](C)CCC(=NNc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1 ZINC000255188664 231043419 /nfs/dbraw/zinc/04/34/19/231043419.db2.gz KRNSNCABULNGSO-HEHNFIMWSA-N 1 0 380.901 2.755 40 30 GFEBRO C[N@@H+]1CC[C@@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140450 212053558 /nfs/dbraw/zinc/05/35/58/212053558.db2.gz UTYXBSJYQHVUKG-HXUWFJFHSA-N 1 0 390.487 2.706 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cc(C)cc(C)c3)C(=O)N2)cc1 ZINC000022607479 525966801 /nfs/dbraw/zinc/96/68/01/525966801.db2.gz SVASFJOWKAUBJW-KRWDZBQOSA-N 1 0 392.463 2.871 40 30 GFEBRO N#Cc1ccc(NC[C@H]2CC[C@@]3(COCC[N@@H+](Cc4cccc(O)c4)C3)O2)nc1 ZINC000306123885 212045489 /nfs/dbraw/zinc/04/54/89/212045489.db2.gz AZNIDBASKWTJTN-IFMALSPDSA-N 1 0 394.475 2.521 40 30 GFEBRO Cc1ccc2cc(C#N)c(NCCNC(=S)NCCC[NH+](C)C)nc2c1C ZINC000004964323 570382290 /nfs/dbraw/zinc/38/22/90/570382290.db2.gz MAIIBAMIQRMXEF-UHFFFAOYSA-N 1 0 384.553 2.551 40 30 GFEBRO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CC[NH+](C3CCCCC3)CC1)C2=O ZINC000019367647 209172102 /nfs/dbraw/zinc/17/21/02/209172102.db2.gz OFYIZRQERTTYDL-YKSBVNFPSA-N 1 0 399.579 2.751 40 30 GFEBRO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1CCCC(=O)NO ZINC000257317275 212024671 /nfs/dbraw/zinc/02/46/71/212024671.db2.gz VJCFZUWGLLOYQT-SJORKVTESA-N 1 0 377.485 2.687 40 30 GFEBRO C[NH+](C)CCCNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccnc2)n1 ZINC000328986362 209156677 /nfs/dbraw/zinc/15/66/77/209156677.db2.gz HXUZGAAYNOTHTN-UHFFFAOYSA-N 1 0 391.454 2.500 40 30 GFEBRO N#Cc1ccc(C[N@H+]2CCOC[C@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104165 570711272 /nfs/dbraw/zinc/71/12/72/570711272.db2.gz JXAWUUNFDIGMIQ-JOCHJYFZSA-N 1 0 379.435 2.953 40 30 GFEBRO CCc1ccccc1NC(=O)C[C@H]1N=C(NC(=[NH2+])Nc2ccc(C)cc2)NC1=O ZINC000022607465 521879559 /nfs/dbraw/zinc/87/95/59/521879559.db2.gz NGBUAWVWIHPBNF-QGZVFWFLSA-N 1 0 392.463 2.817 40 30 GFEBRO C#CCC[NH+]1CCN(Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)CC1 ZINC000022917289 570296922 /nfs/dbraw/zinc/29/69/22/570296922.db2.gz MSHURZKFAFDPSV-UHFFFAOYSA-N 1 0 392.547 2.841 40 30 GFEBRO c1ccc(/[NH+]=C(\N(CCN2CCOCC2)c2ccccc2)N2CCOCC2)cc1 ZINC000005581921 570447441 /nfs/dbraw/zinc/44/74/41/570447441.db2.gz ZITQYWFRUCJWCD-VHXPQNKSSA-N 1 0 394.519 2.845 40 30 GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1 ZINC000019014272 212104852 /nfs/dbraw/zinc/10/48/52/212104852.db2.gz YUIALTYQLGDSIR-IBGZPJMESA-N 1 0 386.455 2.833 40 30 GFEBRO Cc1cc(C)c2nc(NCCCNC(=S)NCCC[NH+](C)C)c(C#N)cc2c1 ZINC000004964333 570653363 /nfs/dbraw/zinc/65/33/63/570653363.db2.gz JVTNDMKNITVUSK-UHFFFAOYSA-N 1 0 398.580 2.941 40 30 GFEBRO C=CCn1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1 ZINC000019552295 519277128 /nfs/dbraw/zinc/27/71/28/519277128.db2.gz DTTXLLXGPLSFKE-GOSISDBHSA-N 1 0 396.539 2.831 40 30 GFEBRO C#CCOc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2ccccc2F)cc1OC ZINC000019550176 518326194 /nfs/dbraw/zinc/32/61/94/518326194.db2.gz JFGBLLDYTBZIDO-GCJKJVERSA-N 1 0 382.435 2.956 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cc(C)cc(C)c3)C(=O)N2)cc1 ZINC000022607481 525965377 /nfs/dbraw/zinc/96/53/77/525965377.db2.gz SVASFJOWKAUBJW-QGZVFWFLSA-N 1 0 392.463 2.871 40 30 GFEBRO CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H](C)[NH+]3CCCC3)CCCCC2)cn1 ZINC000019079824 212104893 /nfs/dbraw/zinc/10/48/93/212104893.db2.gz FYSVHQSBLGVZGM-QGZVFWFLSA-N 1 0 382.508 2.695 40 30 GFEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccc(OC)cc3)CC2)cs1 ZINC000225469395 560043219 /nfs/dbraw/zinc/04/32/19/560043219.db2.gz LYQIQLKFTLEBMB-UHFFFAOYSA-N 1 0 385.533 2.700 40 30 biogenic,in-vitro GFEBRO C#CCn1cc(C[N@@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21 ZINC000012145346 212095606 /nfs/dbraw/zinc/09/56/06/212095606.db2.gz SMGBTBMCROAEFV-UHFFFAOYSA-N 1 0 387.487 2.516 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3ccc(C)c(C)c3)C(=O)N2)cc1 ZINC000022607473 525966221 /nfs/dbraw/zinc/96/62/21/525966221.db2.gz RWSMGUMBKXJKID-QGZVFWFLSA-N 1 0 392.463 2.871 40 30 GFEBRO C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@@H]2Cc2ccccc2)c1 ZINC000022917216 570296942 /nfs/dbraw/zinc/29/69/42/570296942.db2.gz LFWGXVYAANKAQN-RJGXRXQPSA-N 1 0 376.500 2.561 40 30 GFEBRO C=CCc1cc(C)ccc1OC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217440294 570369612 /nfs/dbraw/zinc/36/96/12/570369612.db2.gz NMHNTFQSXJSKNO-CEWLAPEOSA-N 1 0 394.515 2.744 40 30 GFEBRO C[S+]=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1 ZINC000016248656 570912338 /nfs/dbraw/zinc/91/23/38/570912338.db2.gz DELWHYPOROHTHV-UHFFFAOYSA-N 1 0 397.571 2.564 40 30 GFEBRO C[N@@H+]1CC[C@H](COCc2cccnc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306136676 206202512 /nfs/dbraw/zinc/20/25/12/206202512.db2.gz PZYMSAOCGMGRTA-IBGZPJMESA-N 1 0 390.487 2.706 40 30 GFEBRO C=CCn1c(O)c(C(=O)NCC[N+](CC)(CC)CC=C)c(=O)c2ccccc21 ZINC000006821538 570675160 /nfs/dbraw/zinc/67/51/60/570675160.db2.gz VKLFDJXKCVPDBS-UHFFFAOYSA-O 1 0 384.500 2.666 40 30 GFEBRO N#Cc1ccc(C[N@H+]2CCOC[C@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585104941 570710805 /nfs/dbraw/zinc/71/08/05/570710805.db2.gz WGOJJMRANKGTMW-HSZRJFAPSA-N 1 0 375.472 2.809 40 30 GFEBRO N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCCCC2)c1 ZINC000067870763 291122945 /nfs/dbraw/zinc/12/29/45/291122945.db2.gz KSKUCSRLWPTKOJ-IRFCIJBXSA-N 1 0 381.524 2.876 40 30 biogenic,in-vitro GFEBRO CCCCCCCC[NH+]1CCOCCOCCOCCOCCOCC1 ZINC000100933161 570279573 /nfs/dbraw/zinc/27/95/73/570279573.db2.gz JDZCUDHBUHACJW-UHFFFAOYSA-N 1 0 375.550 2.746 40 30 GFEBRO C[C@@H]([NH3+])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619644 570893802 /nfs/dbraw/zinc/89/38/02/570893802.db2.gz MARWYXXKTJKKSW-PXAZEXFGSA-N 1 0 381.388 2.520 40 30 GFEBRO Cc1cc2cc(C#N)c(NCCNC(=S)NCCC[NH+](C)C)nc2cc1C ZINC000004964326 205760600 /nfs/dbraw/zinc/76/06/00/205760600.db2.gz SQHYEPIOKRBPCF-UHFFFAOYSA-N 1 0 384.553 2.551 40 30 GFEBRO N#Cc1ccc(NC[C@H]2CC[C@]3(COCC[N@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142940 206207688 /nfs/dbraw/zinc/20/76/88/206207688.db2.gz XOTFPNRAMRBLIV-GGAORHGYSA-N 1 0 392.503 2.858 40 30 GFEBRO C=CCNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334402 518918484 /nfs/dbraw/zinc/91/84/84/518918484.db2.gz NCESZUKPOBNKEG-XUZZJYLKSA-N 1 0 389.499 2.536 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2)cc1 ZINC000022607457 525967965 /nfs/dbraw/zinc/96/79/65/525967965.db2.gz JITGKNOFGWWOJN-OAHLLOKOSA-N 1 0 398.854 2.908 40 30 GFEBRO C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2Cc2ccccc2)c1 ZINC000023089280 570297680 /nfs/dbraw/zinc/29/76/80/570297680.db2.gz LFWGXVYAANKAQN-XPWALMASSA-N 1 0 376.500 2.561 40 30 GFEBRO c1ccc(/[NH+]=C(/N(CCN2CCOCC2)c2ccccc2)N2CCOCC2)cc1 ZINC000016958694 570935692 /nfs/dbraw/zinc/93/56/92/570935692.db2.gz ZITQYWFRUCJWCD-WCWDXBQESA-N 1 0 394.519 2.845 40 30 GFEBRO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O ZINC000019291453 206251270 /nfs/dbraw/zinc/25/12/70/206251270.db2.gz FKWKCAJMYRBWMT-VSOVRNOCSA-N 1 0 383.492 2.877 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2)cc1 ZINC000022607455 525965627 /nfs/dbraw/zinc/96/56/27/525965627.db2.gz JITGKNOFGWWOJN-HNNXBMFYSA-N 1 0 398.854 2.908 40 30 GFEBRO C[N@@H+]1CC[C@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306128023 209100097 /nfs/dbraw/zinc/10/00/97/209100097.db2.gz GNXOZEYOQRMIKH-IBGZPJMESA-N 1 0 390.487 2.706 40 30 GFEBRO N#Cc1ccc(C[N@H+]2CCOC[C@@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585104944 570711016 /nfs/dbraw/zinc/71/10/16/570711016.db2.gz WGOJJMRANKGTMW-QHCPKHFHSA-N 1 0 375.472 2.809 40 30 GFEBRO C[C@@H]([NH3+])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619642 570893414 /nfs/dbraw/zinc/89/34/14/570893414.db2.gz MARWYXXKTJKKSW-SJKOYZFVSA-N 1 0 381.388 2.520 40 30 GFEBRO C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@H](O)COCc1ccco1 ZINC000003136144 551092343 /nfs/dbraw/zinc/09/23/43/551092343.db2.gz CEVYQZWMADOJNB-INIZCTEOSA-N 1 0 397.289 2.879 40 30 GFEBRO N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCC[N@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142942 209108622 /nfs/dbraw/zinc/10/86/22/209108622.db2.gz XOTFPNRAMRBLIV-JTHBVZDNSA-N 1 0 392.503 2.858 40 30 GFEBRO Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCC[NH+](C)C)nc2c1 ZINC000020151275 208807976 /nfs/dbraw/zinc/80/79/76/208807976.db2.gz MLJPHBSJOLFOSY-UHFFFAOYSA-N 1 0 398.580 2.941 40 30 GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)c1 ZINC000012365906 518331350 /nfs/dbraw/zinc/33/13/50/518331350.db2.gz JFVAFRDVWAUTLC-GOSISDBHSA-N 1 0 378.476 2.784 40 30 GFEBRO C=CCc1cc(C)ccc1OC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217440380 570370254 /nfs/dbraw/zinc/37/02/54/570370254.db2.gz NMHNTFQSXJSKNO-TYPHKJRUSA-N 1 0 394.515 2.744 40 30 GFEBRO C[C@H]([NH3+])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619643 570893646 /nfs/dbraw/zinc/89/36/46/570893646.db2.gz MARWYXXKTJKKSW-SJCJKPOMSA-N 1 0 381.388 2.520 40 30 GFEBRO C=CCOc1ccc(C[N@@H+]2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)cc1 ZINC000012231461 209163692 /nfs/dbraw/zinc/16/36/92/209163692.db2.gz VUOIREQLGFFYGP-CVDCTZTESA-N 1 0 391.471 2.824 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3ccc(C)c(C)c3)C(=O)N2)cc1 ZINC000022607471 525966508 /nfs/dbraw/zinc/96/65/08/525966508.db2.gz RWSMGUMBKXJKID-KRWDZBQOSA-N 1 0 392.463 2.871 40 30 GFEBRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccc(C#N)c3)c4=O)C2)CC1 ZINC000020503312 291120551 /nfs/dbraw/zinc/12/05/51/291120551.db2.gz VAXLPEWHHDJBSE-AZUAARDMSA-N 1 0 388.515 2.900 40 30 biogenic,in-vitro GFEBRO CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1 ZINC000019527111 209176550 /nfs/dbraw/zinc/17/65/50/209176550.db2.gz BNOXRQRPRFNXLE-JOCHJYFZSA-N 1 0 399.498 2.881 40 30 GFEBRO C[NH+](C)CCCNc1nc(Nc2cccc(F)c2C#N)cc(-c2ccncc2)n1 ZINC000329070218 209159350 /nfs/dbraw/zinc/15/93/50/209159350.db2.gz ZEXMINZWTSGMSF-UHFFFAOYSA-N 1 0 391.454 2.500 40 30 GFEBRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](/C(C)=N/O)C2 ZINC000005621294 570665473 /nfs/dbraw/zinc/66/54/73/570665473.db2.gz CQOIYSJAHABQEV-MBRHTDAKSA-N 1 0 396.487 2.766 40 30 GFEBRO COC(=O)C[N+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(O)cc1 ZINC000002155332 211513048 /nfs/dbraw/zinc/51/30/48/211513048.db2.gz KBIDLBJTJNLXFN-HWYAHNCWSA-O 1 0 386.468 2.869 40 30 GFEBRO Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2)cc1 ZINC000022607453 525968430 /nfs/dbraw/zinc/96/84/30/525968430.db2.gz DIIQDPJWJTWGNK-MRXNPFEDSA-N 1 0 378.436 2.563 40 30 GFEBRO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cncnc3)c4=O)C2)c1 ZINC000020503291 575369572 /nfs/dbraw/zinc/36/95/72/575369572.db2.gz UBKAMDZHJLRGBY-RBUKOAKNSA-N 1 0 383.455 2.796 40 30 biogenic,in-vitro GFEBRO O=C(C[n+]1cccc(C(=O)NCc2ccccc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000004903152 230837518 /nfs/dbraw/zinc/83/75/18/230837518.db2.gz RLXFIAMQWNSUDW-UHFFFAOYSA-O 1 0 376.392 2.695 40 30 GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)c1 ZINC000012365907 518331386 /nfs/dbraw/zinc/33/13/86/518331386.db2.gz JFVAFRDVWAUTLC-SFHVURJKSA-N 1 0 378.476 2.784 40 30 GFEBRO C=CCn1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1 ZINC000019552298 519276669 /nfs/dbraw/zinc/27/66/69/519276669.db2.gz DTTXLLXGPLSFKE-SFHVURJKSA-N 1 0 396.539 2.831 40 30 GFEBRO C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1 ZINC000015673591 560230773 /nfs/dbraw/zinc/23/07/73/560230773.db2.gz IFJHBTVTNKXODG-ROUUACIJSA-N 1 0 381.476 2.504 40 30 biogenic,in-vitro GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1 ZINC000019014270 212104872 /nfs/dbraw/zinc/10/48/72/212104872.db2.gz YUIALTYQLGDSIR-LJQANCHMSA-N 1 0 386.455 2.833 40 30 GFEBRO C[NH+](C)CCCNc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccn2)n1 ZINC000329065638 212094957 /nfs/dbraw/zinc/09/49/57/212094957.db2.gz XSZVAVDZQLIQFN-UHFFFAOYSA-N 1 0 391.454 2.500 40 30 GFEBRO C[C@H]([NH3+])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619641 570893284 /nfs/dbraw/zinc/89/32/84/570893284.db2.gz MARWYXXKTJKKSW-YVEFUNNKSA-N 1 0 381.388 2.520 40 30 GFEBRO C#CCOc1cccc(C[N@H+]2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1 ZINC000019014268 212105069 /nfs/dbraw/zinc/10/50/69/212105069.db2.gz CPSGFUQKYJAUPP-IBGZPJMESA-N 1 0 386.455 2.833 40 30 GFEBRO C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@@H](O)COCc1ccco1 ZINC000003136145 551092431 /nfs/dbraw/zinc/09/24/31/551092431.db2.gz CEVYQZWMADOJNB-MRXNPFEDSA-N 1 0 397.289 2.879 40 30 GFEBRO C=CCN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(C)(=O)=O ZINC000013672765 570242541 /nfs/dbraw/zinc/24/25/41/570242541.db2.gz OLDNEYCZPIUALM-UHFFFAOYSA-N 1 0 393.553 2.635 40 30 GFEBRO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc3ccccc32)[nH]c1=O ZINC000020477899 520715832 /nfs/dbraw/zinc/71/58/32/520715832.db2.gz FFBJHYOIPPLWLP-UHFFFAOYSA-N 1 0 393.447 2.786 40 30 GFEBRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](/C(C)=N/O)C2 ZINC000005621298 570665691 /nfs/dbraw/zinc/66/56/91/570665691.db2.gz CQOIYSJAHABQEV-CWVBSZCHSA-N 1 0 396.487 2.766 40 30 GFEBRO CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1 ZINC000019527112 212106833 /nfs/dbraw/zinc/10/68/33/212106833.db2.gz BNOXRQRPRFNXLE-QFIPXVFZSA-N 1 0 399.498 2.881 40 30 GFEBRO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(Cl)c2C)[nH]c1=O ZINC000020503608 570220677 /nfs/dbraw/zinc/22/06/77/570220677.db2.gz VFUXZZXZVFGKSP-UHFFFAOYSA-N 1 0 391.859 2.594 40 30 GFEBRO C#CCCN1CC[NH+](Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc32)CC1 ZINC000019581878 518249173 /nfs/dbraw/zinc/24/91/73/518249173.db2.gz XNFJXPQRVCCHPQ-UHFFFAOYSA-N 1 0 392.547 2.713 40 30 GFEBRO