smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc[n+](C(C(=O)c2ccc(CC(C)C)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000920394461 1071203190 /nfs/dbraw/zinc/20/31/90/1071203190.db2.gz KXZLWSGQXZCHHT-UHFFFAOYSA-O 2 0 500.732 5.946 20 0 KKADRP Cc1c2ccccc2sc1C(=O)C(C(=S)NC1CC[NH+](Cc2ccccc2)CC1)[n+]1ccccc1 ZINC000920397275 1071203994 /nfs/dbraw/zinc/20/39/94/1071203994.db2.gz RWFVGFAFQMVUDG-UHFFFAOYSA-O 2 0 500.713 5.963 20 0 KKADRP Cc1cc[n+](C(C(=O)c2ccc(C(C)(C)C)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920396749 1071204302 /nfs/dbraw/zinc/20/43/02/1071204302.db2.gz QWSYZFIJDRIJFH-UHFFFAOYSA-O 2 0 500.732 6.045 20 0 KKADRP CCC(CC)c1cc[n+](C(C(=O)c2ccccc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920396407 1071203845 /nfs/dbraw/zinc/20/38/45/1071203845.db2.gz JVLAJOPEYKHKEA-UHFFFAOYSA-O 2 0 500.732 6.343 20 0 KKADRP Cc1ccccc1C(=O)C(C(=S)NC1CC[NH+](Cc2ccccc2)CC1)[n+]1ccc(C(C)(C)C)cc1 ZINC000920394443 1071203324 /nfs/dbraw/zinc/20/33/24/1071203324.db2.gz JUEDQOODGNOMEP-UHFFFAOYSA-O 2 0 500.732 6.045 20 0 KKADRP Cc1ccc[n+](C(C(=O)c2ccc(C(C)(C)C)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000920396151 1071204250 /nfs/dbraw/zinc/20/42/50/1071204250.db2.gz AYBRHGLEIBIVCR-UHFFFAOYSA-O 2 0 500.732 6.045 20 0 KKADRP CCc1cccc[n+]1C(C(=O)c1ccc(C(C)C)cc1)C(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000920396419 1071203945 /nfs/dbraw/zinc/20/39/45/1071203945.db2.gz KTYIQTYXEXIZCI-UHFFFAOYSA-O 2 0 500.732 6.125 20 0 KKADRP CCc1cccc[n+]1C(C(=O)c1ccc2c(c1)COC2)C(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000746026333 1071289653 /nfs/dbraw/zinc/28/96/53/1071289653.db2.gz QVZRNQGCNMAGMC-UHFFFAOYSA-O 2 0 500.688 5.032 20 0 KKADRP C[NH+]1CCC(NC(=S)C(C(=O)c2ccc(C(C)(C)C)cc2)[n+]2ccc(Cc3ccccc3)cc2)CC1 ZINC000920394153 1071203504 /nfs/dbraw/zinc/20/35/04/1071203504.db2.gz GWYPZTXRUURXER-UHFFFAOYSA-O 2 0 500.732 5.757 20 0 KKADRP CCCc1cc[n+](C(C(=O)c2cc(C)ccc2C)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920397487 1071203814 /nfs/dbraw/zinc/20/38/14/1071203814.db2.gz VVAKDJMKLIFNAN-UHFFFAOYSA-O 2 0 500.732 6.009 20 0 KKADRP Cc1cc[n+](C(C(=O)c2ccc(CC(C)C)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920395061 1071203466 /nfs/dbraw/zinc/20/34/66/1071203466.db2.gz RORYOYNTNFYYCE-UHFFFAOYSA-O 2 0 500.732 5.946 20 0 KKADRP CC(C)Cc1ccc(C(=O)C(C(=S)NC2CC[NH+](C)CC2)[n+]2ccc(Cc3ccccc3)cc2)cc1 ZINC000920393907 1071203154 /nfs/dbraw/zinc/20/31/54/1071203154.db2.gz AKWUTJWPUZEOFL-UHFFFAOYSA-O 2 0 500.732 5.658 20 0 KKADRP CCc1cc[n+](C(C(=O)c2cc(C)c(C)cc2C)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920396746 1071203892 /nfs/dbraw/zinc/20/38/92/1071203892.db2.gz QUGHMDXHNHKQPE-UHFFFAOYSA-O 2 0 500.732 5.927 20 0 KKADRP CCCc1cc[n+](C(C(=O)c2ccc(CC)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920396403 1071204026 /nfs/dbraw/zinc/20/40/26/1071204026.db2.gz JSMPFHTYEJZCPD-UHFFFAOYSA-O 2 0 500.732 5.954 20 0 KKADRP CCCc1cc[n+](C(C(=O)c2ccc3c(c2)Cc2ccccc2-3)C(=S)NCC(C)(C)C[NH+](C)C)cc1 ZINC000727161073 1071278532 /nfs/dbraw/zinc/27/85/32/1071278532.db2.gz IOSZXNFQRLTUBC-UHFFFAOYSA-O 2 0 500.732 5.886 20 0 KKADRP Cc1ccc(C(=O)C(C(=S)NC2CC[NH+](Cc3ccccc3)CC2)[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000920397893 1071204962 /nfs/dbraw/zinc/20/49/62/1071204962.db2.gz YSFZLUSQFRWRTQ-UHFFFAOYSA-O 2 0 500.732 6.045 20 0 KKADRP C[NH+](C)CC(C)(C)CNC(=S)C(C(=O)c1ccc2c(c1)CCC2)[n+]1ccc(Cc2ccccc2)cc1 ZINC000727160439 1071278523 /nfs/dbraw/zinc/27/85/23/1071278523.db2.gz CICQXCUXKJASQU-UHFFFAOYSA-O 2 0 500.732 5.442 20 0 KKADRP CN1c2ccccc2SC1=Cc1cc(=[N+](CCC[NH+](C)C)CCC[NH+](C)C)n(-c2ccccc2)c2ccccc12 ZINC000059821184 554431313 /nfs/dbraw/zinc/43/13/13/554431313.db2.gz ZYFVNVRFVHJEIU-UHFFFAOYSA-N 3 0 552.812 6.367 20 0 in-vitro KKADRP CCC(CC)c1cc[n+](C(C(=O)c2ccc(-c3ccccc3)cc2)C(=S)NC2CC[NH+](C)CC2)cc1 ZINC000920394492 1071203257 /nfs/dbraw/zinc/20/32/57/1071203257.db2.gz NQDYGMVHWYPZCK-UHFFFAOYSA-O 2 0 500.732 6.440 20 0 KKADRP Cc1cc(C(=O)C(C(=S)NC2CC[NH+](C)CC2)[n+]2ccc(Cc3ccccc3)cc2)c(C)c(C)c1C ZINC000920395081 1071203452 /nfs/dbraw/zinc/20/34/52/1071203452.db2.gz SSFJQWRSJCCPQM-UHFFFAOYSA-O 2 0 500.732 5.694 20 0 KKADRP CCc1cc[n+](C(C(=O)c2ccc3c(c2)COC3)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000746026337 1071289800 /nfs/dbraw/zinc/28/98/00/1071289800.db2.gz RBKOPQQXPFWODB-UHFFFAOYSA-O 2 0 500.688 5.032 20 0 KKADRP Cc1cc[n+](C(C(=O)c2cc(C)c(C)c(C)c2C)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920397287 1071204151 /nfs/dbraw/zinc/20/41/51/1071204151.db2.gz SCIFAHSBWLQTIQ-UHFFFAOYSA-O 2 0 500.732 5.982 20 0 KKADRP CCc1cc[n+](C(C(=O)c2ccc(C(C)C)cc2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920397390 1071204283 /nfs/dbraw/zinc/20/42/83/1071204283.db2.gz UEKZIMYMIWNMPA-UHFFFAOYSA-O 2 0 500.732 6.125 20 0 KKADRP CCC[N+](CCC[NH+](C)C)=c1cc(C=C2Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1 ZINC000038853695 554278257 /nfs/dbraw/zinc/27/82/57/554278257.db2.gz CGNLCCVKSWNSDG-UHFFFAOYSA-N 2 0 509.743 6.825 20 0 in-vitro KKADRP C[NH+]1CCC(NC(=S)C(C(=O)c2ccc(Oc3ccccc3)cc2)[n+]2ccc3c(c2)CCCC3)CC1 ZINC000920394856 1071203279 /nfs/dbraw/zinc/20/32/79/1071203279.db2.gz VJSKLXCRQNEGEC-UHFFFAOYSA-O 2 0 500.688 5.540 20 0 KKADRP CCCc1cc[n+](C(C(=O)c2ccc(C)c(C)c2)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000920396251 1071204061 /nfs/dbraw/zinc/20/40/61/1071204061.db2.gz DPVBEGPTZYQIDT-UHFFFAOYSA-O 2 0 500.732 6.009 20 0 KKADRP Cc1ccc[n+](C(C(=O)c2cc(C)c(C)c(C)c2C)C(=S)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000920396682 1071204233 /nfs/dbraw/zinc/20/42/33/1071204233.db2.gz PAJWOXYWJYBNNX-UHFFFAOYSA-O 2 0 500.732 5.982 20 0 KKADRP C[NH+](C)CC(C)(C)CNC(=S)C(C(=O)c1cc2ccccc2o1)[n+]1ccc(Cc2ccccc2)cc1 ZINC000727159439 1071278470 /nfs/dbraw/zinc/27/84/70/1071278470.db2.gz JKSWYUVNTONINW-UHFFFAOYSA-O 2 0 500.688 5.700 20 0 KKADRP C[NH+](C)CC(C)(C)CNC(=S)C(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccc2c(c1)CCCC2 ZINC000727162042 1071278608 /nfs/dbraw/zinc/27/86/08/1071278608.db2.gz WVIDCFMHYLVBRD-UHFFFAOYSA-O 2 0 500.732 5.909 20 0 KKADRP CCc1cccc[n+]1C(C(=O)c1cc(C)c(C)cc1C)C(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000920396675 1071204186 /nfs/dbraw/zinc/20/41/86/1071204186.db2.gz OUXGNLWEHNRTQJ-UHFFFAOYSA-O 2 0 500.732 5.927 20 0 KKADRP