smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1C(=O)NC2=C(CCc3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026666361 202146385 /nfs/dbraw/zinc/14/63/85/202146385.db2.gz XKSNMCMXEVQOCT-QZTJIDSGSA-N 0 3 345.358 3.305 1 30 EGEFHN CN(C)CCN1C(=O)c2cccc3cc4ccc(C#N)cc4c(c32)C1=O ZINC000027555761 202155940 /nfs/dbraw/zinc/15/59/40/202155940.db2.gz LRNHMAAOKPHJHZ-UHFFFAOYSA-N 0 3 343.386 3.022 1 30 EGEFHN Cc1cc(C)nc(NC(=N)NCCc2ccc(C(C)(C)C)cc2)n1 ZINC000028379101 202170851 /nfs/dbraw/zinc/17/08/51/202170851.db2.gz FPPAVQSGLVQOFN-UHFFFAOYSA-N 0 3 325.460 3.169 1 30 EGEFHN CCCCCCCCCCCCc1cc([C@@H](O)[C@@H](N)CO)on1 ZINC000036079870 202313231 /nfs/dbraw/zinc/31/32/31/202313231.db2.gz ZXCAOFSTUDEPKZ-WMZOPIPTSA-N 0 3 326.481 3.491 1 30 EGEFHN CCCCCCCCCCC#Cc1csc([C@@H](O)[C@@H](N)CO)n1 ZINC000043815505 213597464 /nfs/dbraw/zinc/59/74/64/213597464.db2.gz LWTUMQBYHYGOTM-IRXDYDNUSA-N 0 3 338.517 3.378 1 30 EGEFHN COC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1 ZINC000004238101 210149060 /nfs/dbraw/zinc/14/90/60/210149060.db2.gz IPXQTEFFIMKQGH-UHFFFAOYSA-N 0 3 327.428 3.003 1 30 EGEFHN CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC(C)C)cc12 ZINC000013741854 211629325 /nfs/dbraw/zinc/62/93/25/211629325.db2.gz BAEVWIQCZILKBE-WSDLNYQXSA-N 0 3 329.448 3.384 1 30 EGEFHN O=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO ZINC000072176976 216066301 /nfs/dbraw/zinc/06/63/01/216066301.db2.gz PHMSOOBTXSCMBO-SOFGYWHQSA-N 0 3 347.418 3.245 1 30 EGEFHN CCN1C=C[C@@H]2C=C(C(=O)c3cc(OC)c(OC)c(OC)c3)C=C[C@@H]21 ZINC000101979223 219177360 /nfs/dbraw/zinc/17/73/60/219177360.db2.gz RQWFHOCWLIUNTF-CJNGLKHVSA-N 0 3 341.407 3.225 1 30 EGEFHN COc1cc2c(cc1OC)[C@H]1C/C(=N/O)[C@H]3CCCC[C@@H]3N1CC2 ZINC000038811251 213226794 /nfs/dbraw/zinc/22/67/94/213226794.db2.gz CADPBCPVJBOUEG-OBBSDVSLSA-N 0 3 330.428 3.396 1 30 in-man EGEFHN C=C[C@@H](CO)N1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000022452396 212298303 /nfs/dbraw/zinc/29/83/03/212298303.db2.gz XQBVQOQHJWDGRB-FQEVSTJZSA-N 0 3 348.490 3.039 1 30 EGEFHN Cc1sc2c(c1C)C(=O)C(=CN=c1cc[nH]cc1)S(=O)(=O)N2C ZINC000101754191 219160938 /nfs/dbraw/zinc/16/09/38/219160938.db2.gz AVSWNQJTMPAGHJ-CAOOACKPSA-N 0 3 349.437 3.169 1 30 EGEFHN CCN1C=C[C@H]2C=C(C(=O)c3cc(OC)c(OC)c(OC)c3)C=C[C@@H]21 ZINC000101979220 219177264 /nfs/dbraw/zinc/17/72/64/219177264.db2.gz RQWFHOCWLIUNTF-BBRMVZONSA-N 0 3 341.407 3.225 1 30 EGEFHN O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1 ZINC000040429201 213303090 /nfs/dbraw/zinc/30/30/90/213303090.db2.gz AGSFDUNAXNWTSJ-UHFFFAOYSA-N 0 3 340.471 3.065 1 30 EGEFHN CCOC(=O)Oc1ccc2[nH]c3c(c2c1)c(C)c(NC(=N)N)cc3C ZINC000103235147 219273814 /nfs/dbraw/zinc/27/38/14/219273814.db2.gz AFVKENLXURXPCD-UHFFFAOYSA-N 0 3 340.383 3.378 1 30 EGEFHN [NH3+]CCCn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccncc2)n1 ZINC000038208516 213206865 /nfs/dbraw/zinc/20/68/65/213206865.db2.gz XBYGGIAFXHDSJP-LYBHJNIJSA-N 0 3 347.422 3.085 1 30 EGEFHN O[C@]1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2 ZINC000040408292 213300458 /nfs/dbraw/zinc/30/04/58/213300458.db2.gz YFCLBTGNURKPPX-JOCHJYFZSA-N 0 3 333.431 3.074 1 30 EGEFHN C#Cc1cccc(C(=O)N[C@@H]2CCCN(C3Cc4ccccc4C3)C2)c1 ZINC000012439475 211382057 /nfs/dbraw/zinc/38/20/57/211382057.db2.gz XRIDVVKSEDGVRJ-OAQYLSRUSA-N 0 3 344.458 3.030 3 30 EGEFHN N#CC1C(=O)NC2=C(CCc3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026666352 202146287 /nfs/dbraw/zinc/14/62/87/202146287.db2.gz XKSNMCMXEVQOCT-ZWKOTPCHSA-N 0 3 345.358 3.305 1 30 EGEFHN CN(C)CC/N=C/c1cc2c3c(cccc3C(=O)c3ccccc3-2)n1 ZINC000026151069 202138765 /nfs/dbraw/zinc/13/87/65/202138765.db2.gz LMWLLWDZRQDGCU-LPYMAVHISA-N 0 3 329.403 3.427 1 30 EGEFHN CN(C)Cc1cc(/C=C/C(=O)c2ccccc2)cc(C[NH+](C)C)c1[O-] ZINC000025974521 202137434 /nfs/dbraw/zinc/13/74/34/202137434.db2.gz JCCSQVLHISATHT-ZHACJKMWSA-N 0 3 338.451 3.412 1 30 EGEFHN CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1 ZINC000038146632 213204265 /nfs/dbraw/zinc/20/42/65/213204265.db2.gz CKKLZEFQXNNZED-LJQANCHMSA-N 0 3 332.488 3.225 3 30 EGEFHN Cc1ccc(C#Cc2nc3ncccc3nc2O[C@@H](C)CN(C)C)cc1 ZINC000072179022 216065757 /nfs/dbraw/zinc/06/57/57/216065757.db2.gz ZKUDUFMFAOXFMC-INIZCTEOSA-N 0 3 346.434 3.062 1 30 EGEFHN Cc1ccc(C#Cc2nc3ncccc3nc2O[C@H](C)CN(C)C)cc1 ZINC000072179023 216066340 /nfs/dbraw/zinc/06/63/40/216066340.db2.gz ZKUDUFMFAOXFMC-MRXNPFEDSA-N 0 3 346.434 3.062 1 30 EGEFHN Cc1ccc([C@H]2CC[C@]3(C)[C@@H](/C=N/OCCN)CC[C@]3(O)C2)cc1 ZINC000003946455 210093806 /nfs/dbraw/zinc/09/38/06/210093806.db2.gz WWIYAPXSKAEHBB-WVFPDTRMSA-N 0 3 330.472 3.371 1 30 EGEFHN C=CCN1CC[C@]23CC(=O)C[C@@H](C)[C@H]2[C@H]1Cc1ccc(OC)cc13 ZINC000040802686 213388610 /nfs/dbraw/zinc/38/86/10/213388610.db2.gz VFXSXBAGAAWZPC-MSPZUWAUSA-N 0 3 325.452 3.365 1 30 EGEFHN C=CCN1CC[C@]23CC(=O)C[C@H](C)[C@H]2[C@H]1Cc1ccc(OC)cc13 ZINC000040802690 213387811 /nfs/dbraw/zinc/38/78/11/213387811.db2.gz VFXSXBAGAAWZPC-MYDCNYLUSA-N 0 3 325.452 3.365 1 30 EGEFHN C#Cc1cccc(C(=O)N[C@H]2CCCN(C3Cc4ccccc4C3)C2)c1 ZINC000012439476 211382009 /nfs/dbraw/zinc/38/20/09/211382009.db2.gz XRIDVVKSEDGVRJ-NRFANRHFSA-N 0 3 344.458 3.030 3 30 EGEFHN C=C[C@@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000022452391 212298761 /nfs/dbraw/zinc/29/87/61/212298761.db2.gz UPKIMOKDUSECKU-HXUWFJFHSA-N 0 3 348.490 3.039 1 30 EGEFHN CC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1 ZINC000100908824 219110923 /nfs/dbraw/zinc/11/09/23/219110923.db2.gz MDNAENMGHFQWFO-MOBUCQHHSA-N 0 3 325.456 3.001 1 30 EGEFHN COC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1 ZINC000003956210 210095343 /nfs/dbraw/zinc/09/53/43/210095343.db2.gz MVVJWBNJBLIQCI-UHFFFAOYSA-N 0 3 327.428 3.003 1 30 EGEFHN C=C[C@H](CO)N1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000022782509 212323398 /nfs/dbraw/zinc/32/33/98/212323398.db2.gz XQBVQOQHJWDGRB-HXUWFJFHSA-N 0 3 348.490 3.039 1 30 EGEFHN CCCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O ZINC000049780363 214032125 /nfs/dbraw/zinc/03/21/25/214032125.db2.gz UHCFNPWLLXAVHE-KDURUIRLSA-N 0 3 342.483 3.464 1 30 EGEFHN CN1CCN(CCC#Cc2c3ccccc3nc3c2CCCCC3)CC1 ZINC000022930433 212335985 /nfs/dbraw/zinc/33/59/85/212335985.db2.gz YGHOWLSUENGEBH-UHFFFAOYSA-N 0 3 347.506 3.493 1 30 EGEFHN