smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@@H+]1CCn2nc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cc2C1 ZINC000065426078 535255349 /nfs/dbraw/zinc/25/53/49/535255349.db2.gz YPPPLQKUXNIAKV-UHFFFAOYSA-N 1 2 379.468 1.336 10 30 GDEELO CC(C)[N@H+]1CCn2nc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cc2C1 ZINC000065426078 535255355 /nfs/dbraw/zinc/25/53/55/535255355.db2.gz YPPPLQKUXNIAKV-UHFFFAOYSA-N 1 2 379.468 1.336 10 30 GDEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@H]21 ZINC000333643825 532242972 /nfs/dbraw/zinc/24/29/72/532242972.db2.gz CNTVNYJDGDJIBY-GDBMZVCRSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@H]21 ZINC000333643825 532242975 /nfs/dbraw/zinc/24/29/75/532242975.db2.gz CNTVNYJDGDJIBY-GDBMZVCRSA-N 1 2 394.269 1.631 10 30 GDEELO C=CCC(O)(CC=C)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(C)o1 ZINC000055384685 518686857 /nfs/dbraw/zinc/68/68/57/518686857.db2.gz BPZMLCZOAJGJRS-KRWDZBQOSA-N 1 2 375.469 1.278 10 30 GDEELO C=CCC(O)(CC=C)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(C)o1 ZINC000055384685 518686861 /nfs/dbraw/zinc/68/68/61/518686861.db2.gz BPZMLCZOAJGJRS-KRWDZBQOSA-N 1 2 375.469 1.278 10 30 GDEELO Oc1ccc(Br)cc1/C=N/NC(=S)NCC[NH+]1CCOCC1 ZINC000025354794 526340987 /nfs/dbraw/zinc/34/09/87/526340987.db2.gz RQMIJYXROUPRPK-LICLKQGHSA-N 1 2 387.303 1.285 10 30 GDEELO COc1cc(CN=NC(=S)NCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000020786232 521987468 /nfs/dbraw/zinc/98/74/68/521987468.db2.gz RQVWJQVSICBLPE-XDHOZWIPSA-N 1 2 382.486 1.254 10 30 GDEELO C=CCNC(=O)N1CC[NH+]([C@@H](C(=O)N2CCSCC2)C2CCCC2)CC1 ZINC000036310991 570609396 /nfs/dbraw/zinc/60/93/96/570609396.db2.gz DIYNNERBOVXZIS-QGZVFWFLSA-N 1 2 380.558 1.634 10 30 GDEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)C1(c2cncc(Br)c2)CC1 ZINC000329842042 645332615 /nfs/dbraw/zinc/33/26/15/645332615.db2.gz OVLOKIWXVOQOOT-AWEZNQCLSA-N 1 2 384.274 1.525 10 30 GDEELO C#CCOC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036157020 518304626 /nfs/dbraw/zinc/30/46/26/518304626.db2.gz BVLIFEQMTAUUBV-AWEZNQCLSA-N 1 2 387.505 1.839 10 30 GDEELO C#CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036157020 518304634 /nfs/dbraw/zinc/30/46/34/518304634.db2.gz BVLIFEQMTAUUBV-AWEZNQCLSA-N 1 2 387.505 1.839 10 30 GDEELO C=C(Br)CNC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000117485879 644651244 /nfs/dbraw/zinc/65/12/44/644651244.db2.gz CYOAWYWDAUADLF-OAHLLOKOSA-N 1 2 398.301 1.662 10 30 GDEELO N#Cc1ccc(NC(=O)c2ccc3c(c2)nnn3CC[NH+]2CCOCC2)cc1 ZINC000065255164 570753268 /nfs/dbraw/zinc/75/32/68/570753268.db2.gz BGAVFDINZIKBLL-UHFFFAOYSA-N 1 2 376.420 1.887 10 30 GDEELO Cc1cc(NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c(C#N)c(C)[nH+]1 ZINC000583622973 570801306 /nfs/dbraw/zinc/80/13/06/570801306.db2.gz OGYKZVQYZMQCRN-INIZCTEOSA-N 1 2 394.479 1.335 10 30 GDEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000333723311 532246897 /nfs/dbraw/zinc/24/68/97/532246897.db2.gz RXUMDUFQXZXUCE-JKSUJKDBSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000333723311 532246901 /nfs/dbraw/zinc/24/69/01/532246901.db2.gz RXUMDUFQXZXUCE-JKSUJKDBSA-N 1 2 394.269 1.631 10 30 GDEELO C#CCOC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036157017 570553962 /nfs/dbraw/zinc/55/39/62/570553962.db2.gz BVLIFEQMTAUUBV-CQSZACIVSA-N 1 2 387.505 1.839 10 30 GDEELO C#CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036157017 570553967 /nfs/dbraw/zinc/55/39/67/570553967.db2.gz BVLIFEQMTAUUBV-CQSZACIVSA-N 1 2 387.505 1.839 10 30 GDEELO C=CCNC(=O)N1CC[NH+]([C@H](C(=O)N2CCSCC2)C2CCCC2)CC1 ZINC000036310990 570609372 /nfs/dbraw/zinc/60/93/72/570609372.db2.gz DIYNNERBOVXZIS-KRWDZBQOSA-N 1 2 380.558 1.634 10 30 GDEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@@H]21 ZINC000333643829 532243303 /nfs/dbraw/zinc/24/33/03/532243303.db2.gz CNTVNYJDGDJIBY-GOEBONIOSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@@H]21 ZINC000333643829 532243308 /nfs/dbraw/zinc/24/33/08/532243308.db2.gz CNTVNYJDGDJIBY-GOEBONIOSA-N 1 2 394.269 1.631 10 30 GDEELO O=C(CS(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NO ZINC000090741789 209238435 /nfs/dbraw/zinc/23/84/35/209238435.db2.gz FJQMWIKFOLNIBM-UHFFFAOYSA-N 1 2 389.477 1.229 10 30 GDEELO C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(C)o1 ZINC000055384689 518686285 /nfs/dbraw/zinc/68/62/85/518686285.db2.gz BPZMLCZOAJGJRS-QGZVFWFLSA-N 1 2 375.469 1.278 10 30 GDEELO C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(C)o1 ZINC000055384689 518686293 /nfs/dbraw/zinc/68/62/93/518686293.db2.gz BPZMLCZOAJGJRS-QGZVFWFLSA-N 1 2 375.469 1.278 10 30 GDEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@H]21 ZINC000333723308 532246572 /nfs/dbraw/zinc/24/65/72/532246572.db2.gz RXUMDUFQXZXUCE-HZPDHXFCSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@H]21 ZINC000333723308 532246575 /nfs/dbraw/zinc/24/65/75/532246575.db2.gz RXUMDUFQXZXUCE-HZPDHXFCSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000333723306 532246966 /nfs/dbraw/zinc/24/69/66/532246966.db2.gz RXUMDUFQXZXUCE-HOTGVXAUSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000333723306 532246972 /nfs/dbraw/zinc/24/69/72/532246972.db2.gz RXUMDUFQXZXUCE-HOTGVXAUSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@H]21 ZINC000333723303 532246879 /nfs/dbraw/zinc/24/68/79/532246879.db2.gz RXUMDUFQXZXUCE-CVEARBPZSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@H]2CCN(C(=O)COc3ccc(C#N)c(Br)c3)C[C@H]21 ZINC000333723303 532246883 /nfs/dbraw/zinc/24/68/83/532246883.db2.gz RXUMDUFQXZXUCE-CVEARBPZSA-N 1 2 394.269 1.631 10 30 GDEELO Cc1cc(NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c(C#N)c(C)[nH+]1 ZINC000583622974 570801278 /nfs/dbraw/zinc/80/12/78/570801278.db2.gz OGYKZVQYZMQCRN-MRXNPFEDSA-N 1 2 394.479 1.335 10 30 GDEELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)C1(c2cncc(Br)c2)CC1 ZINC000329842045 645332519 /nfs/dbraw/zinc/33/25/19/645332519.db2.gz OVLOKIWXVOQOOT-CQSZACIVSA-N 1 2 384.274 1.525 10 30 GDEELO C=C(Br)CNC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000117485877 644651287 /nfs/dbraw/zinc/65/12/87/644651287.db2.gz CYOAWYWDAUADLF-HNNXBMFYSA-N 1 2 398.301 1.662 10 30 GDEELO CC(=O)ONC1=c2ccccc2=[NH+]C1=C1C(=O)Nc2cc(Br)ccc21 ZINC000014806557 527116156 /nfs/dbraw/zinc/11/61/56/527116156.db2.gz ORWSYHWTBSHFIV-ICFOKQHNSA-N 1 2 398.216 1.622 10 30 in-vitro GDEELO C/C(=N\NC(=S)NCC[NH+]1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000021742509 518462912 /nfs/dbraw/zinc/46/29/12/518462912.db2.gz XPEFXHDBBDSIKH-WOJGMQOQSA-N 1 2 385.877 1.769 10 30 GDEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@@H]21 ZINC000333643834 532243265 /nfs/dbraw/zinc/24/32/65/532243265.db2.gz CNTVNYJDGDJIBY-HOCLYGCPSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@@H]21 ZINC000333643834 532243267 /nfs/dbraw/zinc/24/32/67/532243267.db2.gz CNTVNYJDGDJIBY-HOCLYGCPSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@H]21 ZINC000333643839 532243395 /nfs/dbraw/zinc/24/33/95/532243395.db2.gz CNTVNYJDGDJIBY-ZBFHGGJFSA-N 1 2 394.269 1.631 10 30 GDEELO C[N@H+]1CCO[C@H]2CCN(C(=O)COc3cccc(Br)c3C#N)C[C@H]21 ZINC000333643839 532243401 /nfs/dbraw/zinc/24/34/01/532243401.db2.gz CNTVNYJDGDJIBY-ZBFHGGJFSA-N 1 2 394.269 1.631 10 30 GDEELO