smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNc1nc(C)cc(=O)[nH]1)C(=O)[O-] ZINC000000116817 188098625 /nfs/dbraw/zinc/09/86/25/188098625.db2.gz WRWMCDGJBXKZQH-VZUCSPMQSA-N -1 0 210.193 -0.049 40 30 in-vitro BBEBRM CSc1nn(CCC#N)c(=O)[n-]c1=O ZINC000001584614 175590602 /nfs/dbraw/zinc/59/06/02/175590602.db2.gz YVRHHTYJWVQJEM-UHFFFAOYSA-N -1 0 212.234 -0.433 40 30 BBEBRM O=c1[n-][nH]c(=O)n1N=Cc1ccccc1 ZINC000001652599 342707006 /nfs/dbraw/zinc/70/70/06/342707006.db2.gz QAAGQSWYWAIPRV-UXBLZVDNSA-N -1 0 204.189 -0.253 40 30 BBEBRM C=CCOC(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000001683188 346464461 /nfs/dbraw/zinc/46/44/61/346464461.db2.gz PTNXXBSILATNBI-LURJTMIESA-N -1 0 230.220 -0.383 40 30 BBEBRM CS(=O)(=O)OCCCS(=O)(=O)[O-] ZINC000001699832 383925779 /nfs/dbraw/zinc/92/57/79/383925779.db2.gz QQQSTJKDLCOUFU-UHFFFAOYSA-N -1 0 218.252 -0.760 40 30 BBEBRM O=C[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O ZINC000001710290 383929251 /nfs/dbraw/zinc/92/92/51/383929251.db2.gz KJWAGVXZSPFBEW-QMMMGPOBSA-N -1 0 233.179 -0.065 40 30 BBEBRM O=S(=O)([O-])CCCOCC#CCO ZINC000002569820 344766214 /nfs/dbraw/zinc/76/62/14/344766214.db2.gz KFHPCSKUGKYLQC-UHFFFAOYSA-N -1 0 208.235 -0.723 40 30 BBEBRM CC(=O)N(C(C)=O)[C@@H](CS)C(=O)[O-] ZINC000004362815 385325968 /nfs/dbraw/zinc/32/59/68/385325968.db2.gz BSWPGDZSMHQEBE-LURJTMIESA-N -1 0 205.235 -0.236 40 30 BBEBRM CC(=O)OCC(=N/[O-])/C(COC(C)=O)=N\O ZINC000005291717 487920058 /nfs/dbraw/zinc/92/00/58/487920058.db2.gz PXDGBJWUAPMOGZ-XOHWUJONSA-N -1 0 232.192 -0.227 40 30 BBEBRM COc1ccccc1-n1nc(C#N)c(=O)[n-]c1=O ZINC000005400734 175313101 /nfs/dbraw/zinc/31/31/01/175313101.db2.gz BJIMKCDNOGEQIB-UHFFFAOYSA-N -1 0 244.210 -0.199 40 30 BBEBRM CC(=O)N(C(C)=O)[C@H](CS)C(=O)[O-] ZINC000005419887 187363970 /nfs/dbraw/zinc/36/39/70/187363970.db2.gz BSWPGDZSMHQEBE-ZCFIWIBFSA-N -1 0 205.235 -0.236 40 30 BBEBRM O=[N+]([O-])C1=C(Cl)/C(=N\[O-])S(=O)(=O)C1 ZINC000005612768 342767049 /nfs/dbraw/zinc/76/70/49/342767049.db2.gz KSHFVPQPZKEHDG-GQCTYLIASA-N -1 0 226.597 -0.070 40 30 BBEBRM [NH3+]CC(=O)N[C@H]1c2ccsc2/C(=N/[O-])[C@H]1O ZINC000005822588 181354924 /nfs/dbraw/zinc/35/49/24/181354924.db2.gz AOXDUDHXBDCGQS-WMTSNWNISA-N -1 0 241.272 -0.583 40 30 BBEBRM C=CCOC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000005852615 191123263 /nfs/dbraw/zinc/12/32/63/191123263.db2.gz PTNXXBSILATNBI-ZCFIWIBFSA-N -1 0 230.220 -0.383 40 30 BBEBRM C=CCNC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-] ZINC000006726717 166386289 /nfs/dbraw/zinc/38/62/89/166386289.db2.gz VBBFSQDQRJNHTD-XAVMHZPKSA-N -1 0 223.228 -0.057 40 30 BBEBRM C=CCNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-] ZINC000006726718 166391686 /nfs/dbraw/zinc/39/16/86/166391686.db2.gz VBBFSQDQRJNHTD-XGEHTFHBSA-N -1 0 223.228 -0.057 40 30 BBEBRM N#Cc1cn2nc(C(=O)[O-])nc2nc1N ZINC000008559543 134871878 /nfs/dbraw/zinc/87/18/78/134871878.db2.gz 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/nfs/dbraw/zinc/39/13/96/166391396.db2.gz VBBFSQDQRJNHTD-KZVJFYERSA-N -1 0 223.228 -0.057 40 30 BBEBRM O=C[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O ZINC000016921208 384472641 /nfs/dbraw/zinc/47/26/41/384472641.db2.gz KJWAGVXZSPFBEW-MRVPVSSYSA-N -1 0 233.179 -0.065 40 30 BBEBRM COC(=O)CCC(=O)/C(=N/[O-])C(=O)OC ZINC000017285705 187933365 /nfs/dbraw/zinc/93/33/65/187933365.db2.gz DLVWOXBSJVKYIX-CLFYSBASSA-N -1 0 217.177 -0.488 40 30 BBEBRM CO/N=C(\C(=O)[O-])c1nsc(N)n1 ZINC000021300048 385055845 /nfs/dbraw/zinc/05/58/45/385055845.db2.gz OSIJZKVBQPTIMT-WAPJZHGLSA-N -1 0 202.195 -0.445 40 30 BBEBRM C=CCNS(=O)(=O)c1ncnc2nc[nH]c21 ZINC000022911700 386932589 /nfs/dbraw/zinc/93/25/89/386932589.db2.gz KKMFKEJIAQCIPO-UHFFFAOYSA-N -1 0 239.260 -0.183 40 30 in-vitro BBEBRM O=c1[n-][nH]c(=O)n1N=Cc1ccccc1 ZINC000031895043 343225805 /nfs/dbraw/zinc/22/58/05/343225805.db2.gz QAAGQSWYWAIPRV-POHAHGRESA-N -1 0 204.189 -0.253 40 30 BBEBRM O=C([O-])c1ccccc1NC(=O)C(=O)NO ZINC000036055718 182279476 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/nfs/dbraw/zinc/31/52/88/259315288.db2.gz AFRYUZPWEZYVIL-UHFFFAOYSA-N -1 0 247.214 -0.658 40 30 BBEBRM N#Cc1cn(-c2ccccn2)c(=O)[n-]c1=O ZINC000075623322 181161393 /nfs/dbraw/zinc/16/13/93/181161393.db2.gz WCXJIQLPTBFDAZ-UHFFFAOYSA-N -1 0 214.184 -0.208 40 30 BBEBRM N#Cc1cn(C[C@@H]2CCCO2)c(=O)[n-]c1=O ZINC000088304277 356661211 /nfs/dbraw/zinc/66/12/11/356661211.db2.gz MFICPGOYOMYKBU-QMMMGPOBSA-N -1 0 221.216 0.000 40 30 BBEBRM N#Cc1cn(C[C@H]2CCCO2)c(=O)[n-]c1=O ZINC000088304278 356661139 /nfs/dbraw/zinc/66/11/39/356661139.db2.gz MFICPGOYOMYKBU-MRVPVSSYSA-N -1 0 221.216 0.000 40 30 BBEBRM C[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000094437881 386463538 /nfs/dbraw/zinc/46/35/38/386463538.db2.gz VYZAGTDAHUIRQA-UHNVWZDZSA-N -1 0 218.209 -0.392 40 30 endogenous,in-man BBEBRM CS(=O)(=O)[C@@H](CO)/C(=N/[O-])C1CC1 ZINC000096524667 385275575 /nfs/dbraw/zinc/27/55/75/385275575.db2.gz RSGMRKAINCCYEK-KRHCVIHDSA-N -1 0 207.251 -0.368 40 30 BBEBRM CS(=O)(=O)[C@H](CO)/C(=N/[O-])C1CC1 ZINC000096524668 387036416 /nfs/dbraw/zinc/03/64/16/387036416.db2.gz RSGMRKAINCCYEK-UCTBAKFRSA-N -1 0 207.251 -0.368 40 30 BBEBRM CCOC(=O)C1=C(N)C(=O)C=C([O-])C1=O ZINC000100251162 170191181 /nfs/dbraw/zinc/19/11/81/170191181.db2.gz NVUZJGRSDIAZIV-UHFFFAOYSA-N -1 0 211.173 -0.644 40 30 BBEBRM CC(C)c1n[n-]c2c(C#N)c(N)nn2c1=O ZINC000103632561 358104550 /nfs/dbraw/zinc/10/45/50/358104550.db2.gz RPPWDFSXULJYDO-UHFFFAOYSA-N -1 0 218.220 -0.005 40 30 BBEBRM CCc1n[n-]c2c(C#N)c(N)nn2c1=O ZINC000103632566 358104814 /nfs/dbraw/zinc/10/48/14/358104814.db2.gz BVPLHEQDNXWKIR-UHFFFAOYSA-N -1 0 204.193 -0.566 40 30 BBEBRM CCCc1n[n-]c2c(C#N)c(N)nn2c1=O ZINC000103632572 358104530 /nfs/dbraw/zinc/10/45/30/358104530.db2.gz FGGWTKHHJCEMDF-UHFFFAOYSA-N -1 0 218.220 -0.176 40 30 BBEBRM C[S@](=O)CC(=N/O)/C(C[S@@](C)=O)=N/[O-] ZINC000104239189 491128142 /nfs/dbraw/zinc/12/81/42/491128142.db2.gz FUCQNNPPINQEQN-JEUCKKMGSA-N -1 0 240.306 -0.596 40 30 BBEBRM C[S@](=O)CC(=N/O)/C(C[S@@](C)=O)=N\[O-] ZINC000104239194 491128154 /nfs/dbraw/zinc/12/81/54/491128154.db2.gz FUCQNNPPINQEQN-DLISLWQXSA-N -1 0 240.306 -0.596 40 30 BBEBRM C[S@](=O)CC(=N\O)/C(C[S@@](C)=O)=N/[O-] ZINC000104239199 491128136 /nfs/dbraw/zinc/12/81/36/491128136.db2.gz FUCQNNPPINQEQN-OGPIIVNSSA-N -1 0 240.306 -0.596 40 30 BBEBRM [NH3+]CC(=O)N[C@H]1c2ccsc2/C(=N\[O-])[C@H]1O ZINC000104315559 181355407 /nfs/dbraw/zinc/35/54/07/181355407.db2.gz AOXDUDHXBDCGQS-DOOYMYKDSA-N -1 0 241.272 -0.583 40 30 BBEBRM COC(=O)CCC(=O)/C(=N\[O-])C(=O)OC ZINC000104337588 384822625 /nfs/dbraw/zinc/82/26/25/384822625.db2.gz DLVWOXBSJVKYIX-VQHVLOKHSA-N -1 0 217.177 -0.488 40 30 BBEBRM N#Cc1cn(Cc2ccccn2)c(=O)[n-]c1=O ZINC000107883249 369365098 /nfs/dbraw/zinc/36/50/98/369365098.db2.gz AEBSWDXLKZJCPA-UHFFFAOYSA-N -1 0 228.211 -0.148 40 30 BBEBRM Cc1nonc1C1=NOC(=N\[O-])/C1=N/O ZINC000108528871 388626420 /nfs/dbraw/zinc/62/64/20/388626420.db2.gz UOMKQCLQDNZNNN-YMBWGVAGSA-N -1 0 211.137 -0.270 40 30 BBEBRM C=C[C@H]1C[C@@]1(N)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000114266556 188343127 /nfs/dbraw/zinc/34/31/27/188343127.db2.gz VGHBWKACJXNKAF-RCOVLWMOSA-N -1 0 230.289 -0.502 40 30 BBEBRM CCS(=O)(=O)[C@@H]1C[C@@]1(C#N)C(=O)[O-] ZINC000217965008 388384089 /nfs/dbraw/zinc/38/40/89/388384089.db2.gz GZFFKYIRWFYGGR-VDTYLAMSSA-N -1 0 203.219 -0.212 40 30 BBEBRM CCS(=O)(=O)[C@H]1C[C@@]1(C#N)C(=O)[O-] ZINC000217965082 388383746 /nfs/dbraw/zinc/38/37/46/388383746.db2.gz GZFFKYIRWFYGGR-FSPLSTOPSA-N -1 0 203.219 -0.212 40 30 BBEBRM CCS(=O)(=O)[C@@H]1C[C@]1(C#N)C(=O)[O-] ZINC000217965157 388384107 /nfs/dbraw/zinc/38/41/07/388384107.db2.gz GZFFKYIRWFYGGR-IYSWYEEDSA-N -1 0 203.219 -0.212 40 30 BBEBRM CCS(=O)(=O)[C@H]1C[C@]1(C#N)C(=O)[O-] ZINC000217965235 388383976 /nfs/dbraw/zinc/38/39/76/388383976.db2.gz GZFFKYIRWFYGGR-CAHLUQPWSA-N -1 0 203.219 -0.212 40 30 BBEBRM COc1c(C(=O)[O-])cc(C#N)n(C)c1=O ZINC000218314627 385959221 /nfs/dbraw/zinc/95/92/21/385959221.db2.gz DTVBOFKCLWWMGZ-UHFFFAOYSA-N -1 0 208.173 -0.036 40 30 BBEBRM C=CCNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2 ZINC000225790326 166386310 /nfs/dbraw/zinc/38/63/10/166386310.db2.gz VBBFSQDQRJNHTD-KDXUFGMBSA-N -1 0 223.228 -0.057 40 30 BBEBRM C#CCOCCOCCOCCOCC(=O)[O-] ZINC000230491079 350603208 /nfs/dbraw/zinc/60/32/08/350603208.db2.gz MJRNNISHHNMYAE-UHFFFAOYSA-N -1 0 246.259 -0.229 40 30 BBEBRM NC(N)=NC(=O)c1cncc(C(=O)[O-])c1 ZINC000242495515 388817592 /nfs/dbraw/zinc/81/75/92/388817592.db2.gz GGZGFZHUIMZMKM-UHFFFAOYSA-N -1 0 208.177 -0.807 40 30 BBEBRM CON=C(C(=O)[O-])c1nsc(N)n1 ZINC000242592384 523303373 /nfs/dbraw/zinc/30/33/73/523303373.db2.gz OSIJZKVBQPTIMT-UHFFFAOYSA-N -1 0 202.195 -0.445 40 30 BBEBRM N#Cc1cn([C@@H]2CCC[C@H]2O)c(=O)[n-]c1=O ZINC000323457649 355843399 /nfs/dbraw/zinc/84/33/99/355843399.db2.gz VVJADBGDXLAZDT-HTQZYQBOSA-N -1 0 221.216 -0.094 40 30 BBEBRM N#Cc1cn([C@H]2CCC[C@H]2O)c(=O)[n-]c1=O ZINC000323457652 355843327 /nfs/dbraw/zinc/84/33/27/355843327.db2.gz VVJADBGDXLAZDT-JGVFFNPUSA-N -1 0 221.216 -0.094 40 30 BBEBRM N#Cc1cn([C@@H]2CCC[C@@H]2O)c(=O)[n-]c1=O ZINC000323457653 355843084 /nfs/dbraw/zinc/84/30/84/355843084.db2.gz VVJADBGDXLAZDT-SFYZADRCSA-N -1 0 221.216 -0.094 40 30 BBEBRM N#Cc1cn([C@H]2CCC[C@@H]2O)c(=O)[n-]c1=O ZINC000323457655 355842876 /nfs/dbraw/zinc/84/28/76/355842876.db2.gz VVJADBGDXLAZDT-YUMQZZPRSA-N -1 0 221.216 -0.094 40 30 BBEBRM NC(=S)N=C1C=CC(=S(N)(=O)[O-])C=C1 ZINC000409416096 134825508 /nfs/dbraw/zinc/82/55/08/134825508.db2.gz ZLAXZSCWVFUZNU-UHFFFAOYSA-O -1 0 232.310 -0.057 40 30 BBEBRM C=CCN1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000409427723 343801773 /nfs/dbraw/zinc/80/17/73/343801773.db2.gz KWLXBISMDFUNFD-ONEGZZNKSA-N -1 0 224.260 -0.043 40 30 BBEBRM O=C([O-])c1cn(CCS)c(=O)[nH]c1=O ZINC000409438211 343849868 /nfs/dbraw/zinc/84/98/68/343849868.db2.gz CKVULQPPUSRTEA-UHFFFAOYSA-N -1 0 216.218 -0.423 40 30 BBEBRM N#Cc1cn(Cc2ccc(CO)o2)c(=O)[n-]c1=O ZINC000409441824 369978030 /nfs/dbraw/zinc/97/80/30/369978030.db2.gz RJRMHNBQWXFCJC-UHFFFAOYSA-N -1 0 247.210 -0.046 40 30 BBEBRM COC(Cn1cc(C#N)c(=O)[n-]c1=O)OC ZINC000409442705 369978054 /nfs/dbraw/zinc/97/80/54/369978054.db2.gz ZKTMVLRKOMGTAK-UHFFFAOYSA-N -1 0 225.204 -0.561 40 30 BBEBRM NS(=O)([O-])=C1C=CC(=O)C([N+](=O)[O-])=C1 ZINC000582469086 398041690 /nfs/dbraw/zinc/04/16/90/398041690.db2.gz MBYJRZBTZXTGMQ-UHFFFAOYSA-N -1 0 218.190 -0.911 40 30 BBEBRM O=C1C=C[C@]2(OS(=O)(=O)[O-])C(=O)CC=C12 ZINC000584578401 490168541 /nfs/dbraw/zinc/16/85/41/490168541.db2.gz PQGFOAYEKGEILA-MRVPVSSYSA-N -1 0 230.197 -0.417 40 30 BBEBRM