smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 ZINC000003932545 210093853 /nfs/dbraw/zinc/09/38/53/210093853.db2.gz GYJZZAJJENTSTP-NHFPKVKZSA-N 0 0 347.502 5.607 20 30 EKEDRN O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(Cl)s1 ZINC000006339856 135674197 /nfs/dbraw/zinc/67/41/97/135674197.db2.gz PDLHGIPBRCIUMH-RMKNXTFCSA-N 0 0 331.868 5.288 20 30 EKEDRN C=CCOc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000008904927 211016376 /nfs/dbraw/zinc/01/63/76/211016376.db2.gz LYSJQZCZFPQWMG-UHFFFAOYSA-N 0 0 343.426 5.022 20 30 EKEDRN N#Cc1ccccc1CSc1nc(-c2ccco2)nc2ccccc21 ZINC000022189083 212281800 /nfs/dbraw/zinc/28/18/00/212281800.db2.gz LAFOPQIXBDLALZ-UHFFFAOYSA-N 0 0 343.411 5.054 20 30 EKEDRN Cc1cc2occ(CC(=O)Nc3ccc(CC#N)cc3)c2cc1C(C)C ZINC000024179045 202113577 /nfs/dbraw/zinc/11/35/77/202113577.db2.gz ZXNURVHEKZSPNA-UHFFFAOYSA-N 0 0 346.430 5.112 20 30 EKEDRN O=C(/C=C\c1ccnc2ccccc12)c1ccc(Cl)c(Cl)c1 ZINC000027553213 212562425 /nfs/dbraw/zinc/56/24/25/212562425.db2.gz QOOUKPFYIIBAAD-VURMDHGXSA-N 0 0 328.198 5.438 20 30 EKEDRN O=C(/C=C/c1ccnc2ccccc12)c1ccc(Cl)c(Cl)c1 ZINC000038158573 213204067 /nfs/dbraw/zinc/20/40/67/213204067.db2.gz QOOUKPFYIIBAAD-SOFGYWHQSA-N 0 0 328.198 5.438 20 30 EKEDRN CC(C)c1noc([C@@H](C)Nc2ccc(Oc3ccccc3C#N)cc2)n1 ZINC000060036134 214628439 /nfs/dbraw/zinc/62/84/39/214628439.db2.gz PDZOCOLODRFTFK-CQSZACIVSA-N 0 0 348.406 5.030 20 30 EKEDRN CC(C)c1ccc(SCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000071843184 215876011 /nfs/dbraw/zinc/87/60/11/215876011.db2.gz UDTHLQMJOWIZRH-UHFFFAOYSA-N 0 0 344.867 5.066 20 30 EKEDRN C=CCN(C(=O)c1oc2ccc(Cl)cc2c1C)c1ccccc1 ZINC000071846340 215876676 /nfs/dbraw/zinc/87/66/76/215876676.db2.gz HPKMKBUSUUOHHT-UHFFFAOYSA-N 0 0 325.795 5.227 20 30 EKEDRN CCN(C(=O)c1cccc(Cl)c1Cl)[C@H](C)c1ccc(C#N)cc1 ZINC000071868116 215897477 /nfs/dbraw/zinc/89/74/77/215897477.db2.gz LOJWWBCPLIOCSM-GFCCVEGCSA-N 0 0 347.245 5.088 20 30 EKEDRN Cc1ccsc1-c1nc(-c2cn(CCC#N)c3ccccc23)cs1 ZINC000071872665 203133850 /nfs/dbraw/zinc/13/38/50/203133850.db2.gz FUYMCQJOXLKPOP-UHFFFAOYSA-N 0 0 349.484 5.715 20 30 EKEDRN N#Cc1ccnc(SC(c2ccc(F)cc2)c2ccc(F)cc2)c1 ZINC000071918305 215966299 /nfs/dbraw/zinc/96/62/99/215966299.db2.gz OTHHRVNCJZXPIN-UHFFFAOYSA-N 0 0 338.382 5.113 20 30 EKEDRN Cc1ccc(Oc2ccc(NC(=O)C3(C#N)CCCCC3)cc2)cc1 ZINC000072029878 203158791 /nfs/dbraw/zinc/15/87/91/203158791.db2.gz QAFONTRPWSODRB-UHFFFAOYSA-N 0 0 334.419 5.200 20 30 EKEDRN C[C@H](Nc1c(F)cc(C#N)cc1F)c1cccc(C(F)(F)F)c1 ZINC000072054456 203159330 /nfs/dbraw/zinc/15/93/30/203159330.db2.gz FNGJWDPCKCOIPL-VIFPVBQESA-N 0 0 326.268 5.028 20 30 EKEDRN C[C@@H](Nc1c(F)cc(C#N)cc1F)c1cccc(C(F)(F)F)c1 ZINC000072054457 203159209 /nfs/dbraw/zinc/15/92/09/203159209.db2.gz FNGJWDPCKCOIPL-SECBINFHSA-N 0 0 326.268 5.028 20 30 EKEDRN C=CCCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000072080190 216004227 /nfs/dbraw/zinc/00/42/27/216004227.db2.gz JKUNJRBEPNPKTR-UHFFFAOYSA-N 0 0 327.236 5.022 20 30 EKEDRN N#CCCn1cc(-c2csc(-c3cccc(O)c3)n2)c2ccccc21 ZINC000072097466 216007419 /nfs/dbraw/zinc/00/74/19/216007419.db2.gz IIMODJJXBSUNTQ-UHFFFAOYSA-N 0 0 345.427 5.051 20 30 EKEDRN CC(=O)c1ccc(OCc2ccc(-c3ccccc3C#N)cc2)cc1F ZINC000078530904 217068963 /nfs/dbraw/zinc/06/89/63/217068963.db2.gz ISMILEBERHSZIC-UHFFFAOYSA-N 0 0 345.373 5.146 20 30 EKEDRN CCCC[C@@H](CC)CNC(=O)Nc1ccccc1SC[C@@H](C)C#N ZINC000078573334 217079865 /nfs/dbraw/zinc/07/98/65/217079865.db2.gz PBVWNJIQLSTJMX-JKSUJKDBSA-N 0 0 347.528 5.276 20 30 EKEDRN CCCC[C@@H](CC)CNC(=O)Nc1ccccc1SC[C@H](C)C#N ZINC000078573350 217079351 /nfs/dbraw/zinc/07/93/51/217079351.db2.gz PBVWNJIQLSTJMX-HZPDHXFCSA-N 0 0 347.528 5.276 20 30 EKEDRN CCCC[C@H](CC)CNC(=O)Nc1ccccc1SC[C@H](C)C#N ZINC000078573355 217079604 /nfs/dbraw/zinc/07/96/04/217079604.db2.gz PBVWNJIQLSTJMX-CVEARBPZSA-N 0 0 347.528 5.276 20 30 EKEDRN CSc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1 ZINC000103292333 204073141 /nfs/dbraw/zinc/07/31/41/204073141.db2.gz CPWZHJGWIAEWCN-QPJJXVBHSA-N 0 0 339.279 5.129 20 30 EKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc2ccccc2nc1Cl ZINC001165016652 721835803 /nfs/dbraw/zinc/83/58/03/721835803.db2.gz FNUFHZGZKQKLNW-UHFFFAOYSA-N 0 0 349.812 5.096 20 30 EKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cccc2c(Cl)nccc21 ZINC001165017320 721835788 /nfs/dbraw/zinc/83/57/88/721835788.db2.gz KGDDKELZLCGVKC-UHFFFAOYSA-N 0 0 349.812 5.096 20 30 EKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc2ccnc(Cl)c2c1 ZINC001165017987 721835545 /nfs/dbraw/zinc/83/55/45/721835545.db2.gz OUXDCRQSVPQWOW-UHFFFAOYSA-N 0 0 349.812 5.096 20 30 EKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cccc2ccnc(Cl)c21 ZINC001165018426 721835691 /nfs/dbraw/zinc/83/56/91/721835691.db2.gz QAIACKONLANRGW-UHFFFAOYSA-N 0 0 349.812 5.096 20 30 EKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc2c(Cl)nccc2c1 ZINC001165018483 721835714 /nfs/dbraw/zinc/83/57/14/721835714.db2.gz ZOMJOZSESWCUMJ-UHFFFAOYSA-N 0 0 349.812 5.096 20 30 EKEDRN CN(C(C)(C)C)C(F)(F)c1cnc(Cl)c(-c2ccc(C#N)cc2)c1 ZINC001165020098 721834175 /nfs/dbraw/zinc/83/41/75/721834175.db2.gz CXPPIEOMWQLYDL-UHFFFAOYSA-N 0 0 349.812 5.053 20 30 EKEDRN CN(C(C)(C)C)C(F)(F)c1cnc(Cl)c(-c2cccc(C#N)c2)c1 ZINC001165021902 721834166 /nfs/dbraw/zinc/83/41/66/721834166.db2.gz MVTGTRLYUOCSDL-UHFFFAOYSA-N 0 0 349.812 5.053 20 30 EKEDRN