smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(N2CC[C@H]([n+]3ccc(C[N@@H+]4CCCC[C@@H]4C)cc3)C2=O)c(C)c1 ZINC000188685866 823285979 /nfs/dbraw/zinc/28/59/79/823285979.db2.gz SHAWFNOKVVGNMP-GMAHTHKFSA-N 2 1 392.567 4.252 20 30 GIEDMP CC(C)C[NH+]1CCC([NH2+]Cc2cccc(OCc3cccc(C#N)c3)c2)CC1 ZINC000047700965 822600988 /nfs/dbraw/zinc/60/09/88/822600988.db2.gz YOYQKDIKXSBPOV-UHFFFAOYSA-N 2 1 377.532 4.347 20 30 GIEDMP COc1ccc(C[NH2+][C@@H](C)[C@H]2CCC[N@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102951 822424573 /nfs/dbraw/zinc/42/45/73/822424573.db2.gz AYADZMQCQKYCCV-ICSRJNTNSA-N 2 1 385.552 4.120 20 30 GIEDMP C[C@@H]1CCCC[N@@H+]1C[C@@H]1CCC[NH+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001449 822593279 /nfs/dbraw/zinc/59/32/79/822593279.db2.gz NNHZPWHNZSIYFI-TZIWHRDSSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@@H]1CCCC[N@H+]1C[C@@H]1CCC[NH+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001449 822593281 /nfs/dbraw/zinc/59/32/81/822593281.db2.gz NNHZPWHNZSIYFI-TZIWHRDSSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@@H]1CCCC[NH+]1C[C@@H]1CCC[N@H+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001449 822593286 /nfs/dbraw/zinc/59/32/86/822593286.db2.gz NNHZPWHNZSIYFI-TZIWHRDSSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@@H]1CCCC[NH+]1C[C@@H]1CCC[N@@H+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001449 822593290 /nfs/dbraw/zinc/59/32/90/822593290.db2.gz NNHZPWHNZSIYFI-TZIWHRDSSA-N 2 1 391.563 4.045 20 30 GIEDMP CC(C)[N@@H+](C)Cc1cccc(C[NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180140997 822624904 /nfs/dbraw/zinc/62/49/04/822624904.db2.gz NBRBSSOZTZPBMB-UHFFFAOYSA-N 2 1 387.531 4.089 20 30 GIEDMP C[C@H]1C[C@@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000180282229 822654691 /nfs/dbraw/zinc/65/46/91/822654691.db2.gz JCOWUPYXUZPEIU-CYFREDJKSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@H]1C[C@@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@H+]1Cc1ccccc1 ZINC000180282229 822654693 /nfs/dbraw/zinc/65/46/93/822654693.db2.gz JCOWUPYXUZPEIU-CYFREDJKSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccc(OCC#N)cc1 ZINC000180538569 822698507 /nfs/dbraw/zinc/69/85/07/822698507.db2.gz RDNHSNGNTMXMBZ-JJXTWPQTSA-N 2 1 375.516 4.435 20 30 GIEDMP CC[C@H](C#N)Oc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)ccc1OC ZINC000174386892 822781910 /nfs/dbraw/zinc/78/19/10/822781910.db2.gz AINGMWICBXJBKQ-JOCHJYFZSA-N 2 1 393.531 4.130 20 30 GIEDMP CC(C)[N@@H+](C)Cc1ccccc1C[NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180050829 822604654 /nfs/dbraw/zinc/60/46/54/822604654.db2.gz SBDCLJFSOYELPG-UHFFFAOYSA-N 2 1 387.531 4.089 20 30 GIEDMP COc1ccc(C[NH2+]Cc2ccccc2C[N@@H+](C)Cc2ccco2)cc1C#N ZINC000174450334 822791315 /nfs/dbraw/zinc/79/13/15/822791315.db2.gz JBDFJRXCFFFPNW-UHFFFAOYSA-N 2 1 375.472 4.082 20 30 GIEDMP COc1ccc(C[NH2+]C2CC[NH+](CC3CCCC3)CC2)cc1OCCCC#N ZINC000064614590 823853150 /nfs/dbraw/zinc/85/31/50/823853150.db2.gz MSBICLZAECARAS-UHFFFAOYSA-N 2 1 385.552 4.122 20 30 GIEDMP CC[NH+](CC)[C@H](CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccsc1 ZINC000181490922 821850055 /nfs/dbraw/zinc/85/00/55/821850055.db2.gz GURGUJZIFCKQSR-HSZRJFAPSA-N 2 1 396.604 4.257 20 30 GIEDMP CCc1nc(C[NH+]2CCC(C[NH2+][C@@H](C)c3ccc(OCC#N)cc3)CC2)cs1 ZINC000181737097 821969684 /nfs/dbraw/zinc/96/96/84/821969684.db2.gz KZADKNLWQPHDAI-KRWDZBQOSA-N 2 1 398.576 4.171 20 30 GIEDMP CCc1nc(C[NH+]2CCC(C[NH2+][C@H](C)c3ccc(OCC#N)cc3)CC2)cs1 ZINC000181737116 821969639 /nfs/dbraw/zinc/96/96/39/821969639.db2.gz KZADKNLWQPHDAI-QGZVFWFLSA-N 2 1 398.576 4.171 20 30 GIEDMP CC[C@H](C#N)Oc1cc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)ccc1OC ZINC000180815920 821476533 /nfs/dbraw/zinc/47/65/33/821476533.db2.gz KWYZYHHDUIOINP-OAQYLSRUSA-N 2 1 385.552 4.263 20 30 GIEDMP C[C@H]1CCCC[N@@H+]1C[C@@H]1CCC[NH+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001465 822593533 /nfs/dbraw/zinc/59/35/33/822593533.db2.gz NNHZPWHNZSIYFI-PZJWPPBQSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@H]1CCCC[N@H+]1C[C@@H]1CCC[NH+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001465 822593537 /nfs/dbraw/zinc/59/35/37/822593537.db2.gz NNHZPWHNZSIYFI-PZJWPPBQSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@H]1CCCC[NH+]1C[C@@H]1CCC[N@H+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001465 822593541 /nfs/dbraw/zinc/59/35/41/822593541.db2.gz NNHZPWHNZSIYFI-PZJWPPBQSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@H]1CCCC[NH+]1C[C@@H]1CCC[N@@H+](Cc2cn(C)nc2-c2ccc(C#N)cc2)C1 ZINC000180001465 822593542 /nfs/dbraw/zinc/59/35/42/822593542.db2.gz NNHZPWHNZSIYFI-PZJWPPBQSA-N 2 1 391.563 4.045 20 30 GIEDMP C[C@@H](c1ccccc1)[NH+]1CCC([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC1 ZINC000180222578 822642486 /nfs/dbraw/zinc/64/24/86/822642486.db2.gz XNGSZLJOKVIJGZ-IBGZPJMESA-N 2 1 399.542 4.274 20 30 GIEDMP C[C@H]1C[C@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000180282194 822654706 /nfs/dbraw/zinc/65/47/06/822654706.db2.gz JCOWUPYXUZPEIU-YADARESESA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@H]1C[C@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@H+]1Cc1ccccc1 ZINC000180282194 822654708 /nfs/dbraw/zinc/65/47/08/822654708.db2.gz JCOWUPYXUZPEIU-YADARESESA-N 2 1 399.542 4.101 20 30 GIEDMP CC(C)[N@@H+](C)Cc1ccccc1C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000181495290 821852600 /nfs/dbraw/zinc/85/26/00/821852600.db2.gz FHEMVMIYZZWVGQ-UHFFFAOYSA-N 2 1 390.575 4.153 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185720446 822814166 /nfs/dbraw/zinc/81/41/66/822814166.db2.gz GTZBUOFMEKBQOA-ZWKOTPCHSA-N 2 1 387.593 4.146 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185720446 822814169 /nfs/dbraw/zinc/81/41/69/822814169.db2.gz GTZBUOFMEKBQOA-ZWKOTPCHSA-N 2 1 387.593 4.146 20 30 GIEDMP COc1ccc(C[NH2+][C@@H](C)[C@@H]2CCC[N@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102909 822424591 /nfs/dbraw/zinc/42/45/91/822424591.db2.gz AYADZMQCQKYCCV-AZUAARDMSA-N 2 1 385.552 4.120 20 30 GIEDMP N#Cc1ccc(C[NH+]2CCC(NC[C@H](c3cccs3)[NH+]3CCCC3)CC2)cc1 ZINC000181388540 821800346 /nfs/dbraw/zinc/80/03/46/821800346.db2.gz WPNQRAIHABTAQU-JOCHJYFZSA-N 2 1 394.588 4.011 20 30 GIEDMP C[C@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[N@@H+](C)Cc1ccccc1 ZINC000181847497 822015751 /nfs/dbraw/zinc/01/57/51/822015751.db2.gz IFKIWQPSTPECKO-OAQYLSRUSA-N 2 1 390.575 4.023 20 30 GIEDMP C[C@H](CCNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@H+](C)Cc1ccccc1 ZINC000181847497 822015755 /nfs/dbraw/zinc/01/57/55/822015755.db2.gz IFKIWQPSTPECKO-OAQYLSRUSA-N 2 1 390.575 4.023 20 30 GIEDMP C[C@H](CCNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@@H+](C)Cc1ccccc1 ZINC000181847497 822015764 /nfs/dbraw/zinc/01/57/64/822015764.db2.gz IFKIWQPSTPECKO-OAQYLSRUSA-N 2 1 390.575 4.023 20 30 GIEDMP N#Cc1ccc(C[N@H+]2CCCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)cc1 ZINC000028620797 820345973 /nfs/dbraw/zinc/34/59/73/820345973.db2.gz FSGZHQNQNZPZLW-UHFFFAOYSA-N 2 1 376.891 4.472 20 30 GIEDMP N#Cc1ccc(C[N@@H+]2CCCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)cc1 ZINC000028620797 820345983 /nfs/dbraw/zinc/34/59/83/820345983.db2.gz FSGZHQNQNZPZLW-UHFFFAOYSA-N 2 1 376.891 4.472 20 30 GIEDMP CC(C)[N@@H+](C)Cc1cccc(C[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000181609137 821901846 /nfs/dbraw/zinc/90/18/46/821901846.db2.gz XNDXIFQMOWAONO-UHFFFAOYSA-N 2 1 390.575 4.153 20 30 GIEDMP C[C@@H]([NH2+]C(C)(C)CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000181748998 821975134 /nfs/dbraw/zinc/97/51/34/821975134.db2.gz PMFKXGLUNFPMTK-HXUWFJFHSA-N 2 1 390.575 4.242 20 30 GIEDMP C=C(C)C[NH+]1CCC([NH2+][C@@H](C)c2ccc(OC)c(C[NH+]3CCCCC3)c2)CC1 ZINC000182870359 822383078 /nfs/dbraw/zinc/38/30/78/822383078.db2.gz OXWYBNCYLQEFTG-FQEVSTJZSA-N 3 1 385.596 4.372 20 30 GIEDMP Cn1cc(C[N@@H+]2CCC[C@@H](C[NH+]3CCCCCC3)C2)c(-c2ccc(C#N)cc2)n1 ZINC000180066314 822607899 /nfs/dbraw/zinc/60/78/99/822607899.db2.gz IGSXUTUQZOIXCW-NRFANRHFSA-N 2 1 391.563 4.047 20 30 GIEDMP Cn1cc(C[N@H+]2CCC[C@@H](C[NH+]3CCCCCC3)C2)c(-c2ccc(C#N)cc2)n1 ZINC000180066314 822607900 /nfs/dbraw/zinc/60/79/00/822607900.db2.gz IGSXUTUQZOIXCW-NRFANRHFSA-N 2 1 391.563 4.047 20 30 GIEDMP N#CCCn1cc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)c(-c2ccccc2)n1 ZINC000177582943 823496151 /nfs/dbraw/zinc/49/61/51/823496151.db2.gz XPLDRBDVPWLINN-UHFFFAOYSA-N 2 1 391.563 4.350 20 30 GIEDMP C=C(C)COc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)ccc1OC ZINC000060926704 823567237 /nfs/dbraw/zinc/56/72/37/823567237.db2.gz SQOYZQDYNAAMQL-UHFFFAOYSA-N 2 1 380.532 4.404 20 30 GIEDMP C[C@H]([NH2+]Cc1ccccc1C[N@@H+]1CCCC[C@H]1C)C(=O)Nc1ccccc1C#N ZINC000056156220 823091367 /nfs/dbraw/zinc/09/13/67/823091367.db2.gz QXRLCOMRYHQVBJ-MOPGFXCFSA-N 2 1 390.531 4.049 20 30 GIEDMP C[C@H]([NH2+]Cc1ccccc1C[N@H+]1CCCC[C@H]1C)C(=O)Nc1ccccc1C#N ZINC000056156220 823091372 /nfs/dbraw/zinc/09/13/72/823091372.db2.gz QXRLCOMRYHQVBJ-MOPGFXCFSA-N 2 1 390.531 4.049 20 30 GIEDMP CCc1nc(C[NH+]2CCC(C[NH2+]C3CC(C#N)(c4ccccc4)C3)CC2)cs1 ZINC000126865032 823969516 /nfs/dbraw/zinc/96/95/16/823969516.db2.gz BJISCGSQRIQNKL-UHFFFAOYSA-N 2 1 394.588 4.131 20 30 GIEDMP C[C@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@@H+](C)Cc2ccco2)cc1 ZINC000174451034 822791383 /nfs/dbraw/zinc/79/13/83/822791383.db2.gz HVAAWLOGQWQHAU-LJQANCHMSA-N 2 1 389.499 4.492 20 30 GIEDMP N#Cc1ccc(C[NH+]2CCC(NC[C@@H](c3cccs3)[NH+]3CCCC3)CC2)cc1 ZINC000181388560 821800644 /nfs/dbraw/zinc/80/06/44/821800644.db2.gz WPNQRAIHABTAQU-QFIPXVFZSA-N 2 1 394.588 4.011 20 30 GIEDMP C[C@H](c1ccccc1)[NH+]1CCC([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC1 ZINC000180222593 822642459 /nfs/dbraw/zinc/64/24/59/822642459.db2.gz XNGSZLJOKVIJGZ-LJQANCHMSA-N 2 1 399.542 4.274 20 30 GIEDMP C[C@@H]1C[C@@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000180282212 822654719 /nfs/dbraw/zinc/65/47/19/822654719.db2.gz JCOWUPYXUZPEIU-DVECYGJZSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@@H]1C[C@@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@H+]1Cc1ccccc1 ZINC000180282212 822654721 /nfs/dbraw/zinc/65/47/21/822654721.db2.gz JCOWUPYXUZPEIU-DVECYGJZSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185754746 822817998 /nfs/dbraw/zinc/81/79/98/822817998.db2.gz KXHKVGUNKJXMMA-AEFFLSMTSA-N 2 1 380.454 4.179 20 30 GIEDMP C[C@@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185754746 822818000 /nfs/dbraw/zinc/81/80/00/822818000.db2.gz KXHKVGUNKJXMMA-AEFFLSMTSA-N 2 1 380.454 4.179 20 30 GIEDMP C[C@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185754724 822818021 /nfs/dbraw/zinc/81/80/21/822818021.db2.gz KXHKVGUNKJXMMA-WMZOPIPTSA-N 2 1 380.454 4.179 20 30 GIEDMP C[C@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185754724 822818025 /nfs/dbraw/zinc/81/80/25/822818025.db2.gz KXHKVGUNKJXMMA-WMZOPIPTSA-N 2 1 380.454 4.179 20 30 GIEDMP Cn1c2ccc(NC3CC[NH+](Cc4ccc(C#N)cc4)CC3)cc2[nH+]c1C1CC1 ZINC000180062144 822606885 /nfs/dbraw/zinc/60/68/85/822606885.db2.gz CMNLVERFQYZOAU-UHFFFAOYSA-N 2 1 385.515 4.399 20 30 GIEDMP C[C@@H]1C[C@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000180282178 822654515 /nfs/dbraw/zinc/65/45/15/822654515.db2.gz JCOWUPYXUZPEIU-NTKDMRAZSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@@H]1C[C@H]([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC[N@H+]1Cc1ccccc1 ZINC000180282178 822654517 /nfs/dbraw/zinc/65/45/17/822654517.db2.gz JCOWUPYXUZPEIU-NTKDMRAZSA-N 2 1 399.542 4.101 20 30 GIEDMP C[C@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185754687 822818080 /nfs/dbraw/zinc/81/80/80/822818080.db2.gz KXHKVGUNKJXMMA-FUHWJXTLSA-N 2 1 380.454 4.179 20 30 GIEDMP C[C@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185754687 822818086 /nfs/dbraw/zinc/81/80/86/822818086.db2.gz KXHKVGUNKJXMMA-FUHWJXTLSA-N 2 1 380.454 4.179 20 30 GIEDMP Cc1cc(C)c(N2CC[C@@H]([n+]3ccc(C[N@@H+]4CCCC[C@@H]4C)cc3)C2=O)c(C)c1 ZINC000188685889 823286114 /nfs/dbraw/zinc/28/61/14/823286114.db2.gz SHAWFNOKVVGNMP-JTHBVZDNSA-N 2 1 392.567 4.252 20 30 GIEDMP COc1ccc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)cc1OCCCC#N ZINC000177582977 823496327 /nfs/dbraw/zinc/49/63/27/823496327.db2.gz HGTUFXMWRPAURT-UHFFFAOYSA-N 2 1 385.552 4.264 20 30 GIEDMP Cc1[nH+]ccn1-c1ccc([C@H](C)[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000181877846 822024274 /nfs/dbraw/zinc/02/42/74/822024274.db2.gz YQVFODZQFAOVDP-IBGZPJMESA-N 2 1 399.542 4.368 20 30 GIEDMP CN(CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)c1cccc(C(F)F)c1C#N ZINC000572497389 823349917 /nfs/dbraw/zinc/34/99/17/823349917.db2.gz NTKCMQKSGLGCHC-UHFFFAOYSA-N 2 1 390.522 4.128 20 30 GIEDMP CC[NH+](CC)[C@@H](CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccsc1 ZINC000181490899 821850070 /nfs/dbraw/zinc/85/00/70/821850070.db2.gz GURGUJZIFCKQSR-QHCPKHFHSA-N 2 1 396.604 4.257 20 30 GIEDMP Cc1[nH+]ccn1-c1ccc([C@H](C)[NH2+]CC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000183155884 822432778 /nfs/dbraw/zinc/43/27/78/822432778.db2.gz LBWISPPMKBRKAV-AWEZNQCLSA-N 2 1 393.516 4.020 20 30 GIEDMP CN(c1ccccc1C[N@@H+](Cc1ccc(C#N)cc1)C1CC1)C1CC[NH+](C)CC1 ZINC000180029864 822600611 /nfs/dbraw/zinc/60/06/11/822600611.db2.gz SMYNRKLVKWIAJC-UHFFFAOYSA-N 2 1 388.559 4.253 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185720466 822814147 /nfs/dbraw/zinc/81/41/47/822814147.db2.gz GTZBUOFMEKBQOA-QZTJIDSGSA-N 2 1 387.593 4.146 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185720466 822814150 /nfs/dbraw/zinc/81/41/50/822814150.db2.gz GTZBUOFMEKBQOA-QZTJIDSGSA-N 2 1 387.593 4.146 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185720506 822814254 /nfs/dbraw/zinc/81/42/54/822814254.db2.gz GTZBUOFMEKBQOA-MSOLQXFVSA-N 2 1 387.593 4.146 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185720506 822814258 /nfs/dbraw/zinc/81/42/58/822814258.db2.gz GTZBUOFMEKBQOA-MSOLQXFVSA-N 2 1 387.593 4.146 20 30 GIEDMP C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccc(OC)c(C[NH+]3CCCCC3)c2)CC1 ZINC000182870379 822383046 /nfs/dbraw/zinc/38/30/46/822383046.db2.gz OXWYBNCYLQEFTG-HXUWFJFHSA-N 3 1 385.596 4.372 20 30 GIEDMP COc1ccc(C[NH2+][C@H](C)[C@H]2CCC[N@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102968 822424609 /nfs/dbraw/zinc/42/46/09/822424609.db2.gz AYADZMQCQKYCCV-QUCCMNQESA-N 2 1 385.552 4.120 20 30 GIEDMP CN(CCC#N)c1ccc(C[NH2+]C[C@@H]2CCC[N@H+](C)[C@H]2c2cccs2)cc1 ZINC000174459899 822793075 /nfs/dbraw/zinc/79/30/75/822793075.db2.gz HRQQJQKRLVFORX-SIKLNZKXSA-N 2 1 382.577 4.271 20 30 GIEDMP CN(CCC#N)c1ccc(C[NH2+]C[C@@H]2CCC[N@@H+](C)[C@H]2c2cccs2)cc1 ZINC000174459899 822793078 /nfs/dbraw/zinc/79/30/78/822793078.db2.gz HRQQJQKRLVFORX-SIKLNZKXSA-N 2 1 382.577 4.271 20 30 GIEDMP C=CCc1cc(C[NH+]2CCC(c3[nH+]cc4n3CCCC4)CC2)cc(OC)c1O ZINC000573204644 823465263 /nfs/dbraw/zinc/46/52/63/823465263.db2.gz FROGAUBXNRKHDQ-UHFFFAOYSA-N 2 1 381.520 4.042 20 30 GIEDMP CC[C@@H](C#N)Oc1cc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)ccc1OC ZINC000180815901 821476464 /nfs/dbraw/zinc/47/64/64/821476464.db2.gz KWYZYHHDUIOINP-NRFANRHFSA-N 2 1 385.552 4.263 20 30 GIEDMP C[C@@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[N@@H+](C)Cc1ccccc1 ZINC000181847478 822015837 /nfs/dbraw/zinc/01/58/37/822015837.db2.gz IFKIWQPSTPECKO-NRFANRHFSA-N 2 1 390.575 4.023 20 30 GIEDMP C[C@@H](CCNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@H+](C)Cc1ccccc1 ZINC000181847478 822015842 /nfs/dbraw/zinc/01/58/42/822015842.db2.gz IFKIWQPSTPECKO-NRFANRHFSA-N 2 1 390.575 4.023 20 30 GIEDMP C[C@@H](CCNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@@H+](C)Cc1ccccc1 ZINC000181847478 822015853 /nfs/dbraw/zinc/01/58/53/822015853.db2.gz IFKIWQPSTPECKO-NRFANRHFSA-N 2 1 390.575 4.023 20 30 GIEDMP Cn1cc(C[N@@H+]2CCC[C@H](C[NH+]3CCCCCC3)C2)c(-c2ccc(C#N)cc2)n1 ZINC000180066298 822607922 /nfs/dbraw/zinc/60/79/22/822607922.db2.gz IGSXUTUQZOIXCW-OAQYLSRUSA-N 2 1 391.563 4.047 20 30 GIEDMP Cn1cc(C[N@H+]2CCC[C@H](C[NH+]3CCCCCC3)C2)c(-c2ccc(C#N)cc2)n1 ZINC000180066298 822607923 /nfs/dbraw/zinc/60/79/23/822607923.db2.gz IGSXUTUQZOIXCW-OAQYLSRUSA-N 2 1 391.563 4.047 20 30 GIEDMP C=C(C)COc1cc(C[NH2+]CCC[N@@H+]2CCc3ccccc3C2)ccc1OC ZINC000060946851 823568645 /nfs/dbraw/zinc/56/86/45/823568645.db2.gz UBFFRKXMOZRTGV-UHFFFAOYSA-N 2 1 380.532 4.188 20 30 GIEDMP C=C(C)COc1cc(C[NH2+]CCC[N@H+]2CCc3ccccc3C2)ccc1OC ZINC000060946851 823568648 /nfs/dbraw/zinc/56/86/48/823568648.db2.gz UBFFRKXMOZRTGV-UHFFFAOYSA-N 2 1 380.532 4.188 20 30 GIEDMP C[NH+]=C(NCc1ccc(Cl)s1)NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1 ZINC000177172744 823390518 /nfs/dbraw/zinc/39/05/18/823390518.db2.gz YDQWVKPLGXKDQA-GUYCJALGSA-N 2 1 397.013 4.211 20 30 GIEDMP C[N@@H+](Cc1ccccc1C[NH2+]Cc1cnc2ccc(C#N)cn12)C1CCCCC1 ZINC000123410062 823506802 /nfs/dbraw/zinc/50/68/02/823506802.db2.gz NNQIMXXJOITNQT-UHFFFAOYSA-N 2 1 387.531 4.260 20 30 GIEDMP CC[C@@H](C#N)Oc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)ccc1OC ZINC000174386878 822782011 /nfs/dbraw/zinc/78/20/11/822782011.db2.gz AINGMWICBXJBKQ-QFIPXVFZSA-N 2 1 393.531 4.130 20 30 GIEDMP CN(CCC#N)c1ccc(C[NH2+]C[C@H]2CCC[N@H+](C)[C@H]2c2cccs2)cc1 ZINC000174459887 822793046 /nfs/dbraw/zinc/79/30/46/822793046.db2.gz HRQQJQKRLVFORX-DENIHFKCSA-N 2 1 382.577 4.271 20 30 GIEDMP CN(CCC#N)c1ccc(C[NH2+]C[C@H]2CCC[N@@H+](C)[C@H]2c2cccs2)cc1 ZINC000174459887 822793047 /nfs/dbraw/zinc/79/30/47/822793047.db2.gz HRQQJQKRLVFORX-DENIHFKCSA-N 2 1 382.577 4.271 20 30 GIEDMP C[NH+](C)CCCN(CCC#N)C(=O)Nc1ccccc1C[N@@H+](C)C1CCCCC1 ZINC000176544010 823233637 /nfs/dbraw/zinc/23/36/37/823233637.db2.gz NMSAIEKAPDXMGH-UHFFFAOYSA-N 2 1 399.583 4.150 20 30 GIEDMP Cc1[nH+]ccn1-c1ccc([C@@H](C)[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000181877833 822024154 /nfs/dbraw/zinc/02/41/54/822024154.db2.gz YQVFODZQFAOVDP-LJQANCHMSA-N 2 1 399.542 4.368 20 30 GIEDMP CC1CC[NH+](CCC[NH2+]Cc2cccc(OCc3cccc(C#N)c3)c2)CC1 ZINC000060960775 823569825 /nfs/dbraw/zinc/56/98/25/823569825.db2.gz FLGOUPIAGYEVAF-UHFFFAOYSA-N 2 1 377.532 4.349 20 30 GIEDMP COc1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1OCCCC#N ZINC000064613288 823852504 /nfs/dbraw/zinc/85/25/04/823852504.db2.gz XBBPFNZYOPWEIJ-UHFFFAOYSA-N 2 1 393.531 4.132 20 30 GIEDMP C[C@H]([NH2+]Cc1ccccc1C[N@@H+]1CCCC[C@@H]1C)C(=O)Nc1ccccc1C#N ZINC000056156221 823091654 /nfs/dbraw/zinc/09/16/54/823091654.db2.gz QXRLCOMRYHQVBJ-OALUTQOASA-N 2 1 390.531 4.049 20 30 GIEDMP C[C@H]([NH2+]Cc1ccccc1C[N@H+]1CCCC[C@@H]1C)C(=O)Nc1ccccc1C#N ZINC000056156221 823091663 /nfs/dbraw/zinc/09/16/63/823091663.db2.gz QXRLCOMRYHQVBJ-OALUTQOASA-N 2 1 390.531 4.049 20 30 GIEDMP C[C@H]([NH2+]Cc1ccc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1)c1ccc(OCC#N)cc1 ZINC000181441420 821827802 /nfs/dbraw/zinc/82/78/02/821827802.db2.gz GPYQUUQOZDIIGD-ZCNNSNEGSA-N 2 1 393.531 4.049 20 30 GIEDMP C[C@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccc(OCC#N)cc1 ZINC000180538558 822698524 /nfs/dbraw/zinc/69/85/24/822698524.db2.gz RDNHSNGNTMXMBZ-FNXHNPQUSA-N 2 1 375.516 4.435 20 30 GIEDMP C[C@@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185754705 822817970 /nfs/dbraw/zinc/81/79/70/822817970.db2.gz KXHKVGUNKJXMMA-SJLPKXTDSA-N 2 1 380.454 4.179 20 30 GIEDMP C[C@@H]([NH2+]CC#Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185754705 822817973 /nfs/dbraw/zinc/81/79/73/822817973.db2.gz KXHKVGUNKJXMMA-SJLPKXTDSA-N 2 1 380.454 4.179 20 30 GIEDMP COc1ccc(C[NH2+][C@H](C)[C@@H]2CCC[N@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102927 822424653 /nfs/dbraw/zinc/42/46/53/822424653.db2.gz AYADZMQCQKYCCV-UYAOXDASSA-N 2 1 385.552 4.120 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185720487 822814269 /nfs/dbraw/zinc/81/42/69/822814269.db2.gz GTZBUOFMEKBQOA-ROUUACIJSA-N 2 1 387.593 4.146 20 30 GIEDMP C=CCSc1ccccc1NC(=O)C[NH2+][C@@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185720487 822814271 /nfs/dbraw/zinc/81/42/71/822814271.db2.gz GTZBUOFMEKBQOA-ROUUACIJSA-N 2 1 387.593 4.146 20 30 GIEDMP Cc1[nH+]ccn1-c1ccc([C@@H](C)[NH2+]CC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000183155901 822432834 /nfs/dbraw/zinc/43/28/34/822432834.db2.gz LBWISPPMKBRKAV-CQSZACIVSA-N 2 1 393.516 4.020 20 30 GIEDMP Cc1ccccc1C[NH+]1CCC([NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)CC1 ZINC000180057268 822605601 /nfs/dbraw/zinc/60/56/01/822605601.db2.gz CFYRXXRPJIJRRX-UHFFFAOYSA-N 2 1 399.542 4.021 20 30 GIEDMP C=C(C)C[NH+]1CCC([NH2+]Cc2cn(C3CCCC3)nc2-c2ccccn2)CC1 ZINC000459407216 823186096 /nfs/dbraw/zinc/18/60/96/823186096.db2.gz VESQEJICBVPDJB-UHFFFAOYSA-N 2 1 379.552 4.190 20 30 GIEDMP C[C@H]([NH2+]C(C)(C)CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000181748980 821975089 /nfs/dbraw/zinc/97/50/89/821975089.db2.gz PMFKXGLUNFPMTK-FQEVSTJZSA-N 2 1 390.575 4.242 20 30 GIEDMP C[C@@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@@H+](C)Cc2ccco2)cc1 ZINC000174451021 822791473 /nfs/dbraw/zinc/79/14/73/822791473.db2.gz HVAAWLOGQWQHAU-IBGZPJMESA-N 2 1 389.499 4.492 20 30 GIEDMP C[C@H]1CCCC[N@@H+]1CCC[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000060960618 823569642 /nfs/dbraw/zinc/56/96/42/823569642.db2.gz LAJZGTQMLDYGNN-FQEVSTJZSA-N 2 1 377.532 4.491 20 30 GIEDMP C[C@H]1CCCC[N@H+]1CCC[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000060960618 823569647 /nfs/dbraw/zinc/56/96/47/823569647.db2.gz LAJZGTQMLDYGNN-FQEVSTJZSA-N 2 1 377.532 4.491 20 30 GIEDMP