smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccc(F)cc31)CC2 ZINC001164658191 719350471 /nfs/dbraw/zinc/35/04/71/719350471.db2.gz FHLDKEXNNGYKMD-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccc(F)cc31)CC2 ZINC001164658191 719350474 /nfs/dbraw/zinc/35/04/74/719350474.db2.gz FHLDKEXNNGYKMD-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3c(F)cccc31)CC2 ZINC001164659611 719351345 /nfs/dbraw/zinc/35/13/45/719351345.db2.gz RIFYPKZYZKQMBO-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3c(F)cccc31)CC2 ZINC001164659611 719351350 /nfs/dbraw/zinc/35/13/50/719351350.db2.gz RIFYPKZYZKQMBO-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc(F)c3n1)CC2 ZINC001164658877 719352484 /nfs/dbraw/zinc/35/24/84/719352484.db2.gz KVKSLPDYWISOGP-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc(F)c3n1)CC2 ZINC001164658877 719352487 /nfs/dbraw/zinc/35/24/87/719352487.db2.gz KVKSLPDYWISOGP-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1Cl)CC2 ZINC001164663123 719345283 /nfs/dbraw/zinc/34/52/83/719345283.db2.gz DUYDTGPJONPWEQ-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1Cl)CC2 ZINC001164663123 719345285 /nfs/dbraw/zinc/34/52/85/719345285.db2.gz DUYDTGPJONPWEQ-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc(C)c3n1)CC2 ZINC001164661437 719345784 /nfs/dbraw/zinc/34/57/84/719345784.db2.gz KXZDQGXFCGUQTQ-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc(C)c3n1)CC2 ZINC001164661437 719345786 /nfs/dbraw/zinc/34/57/86/719345786.db2.gz KXZDQGXFCGUQTQ-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CCc1cc2c(ccnc2N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)o1 ZINC001164663865 719356213 /nfs/dbraw/zinc/35/62/13/719356213.db2.gz HUUAVVGYTPCXIL-UHFFFAOYSA-N 1 2 441.579 5.085 20 0 IKADLO CCc1cc2c(ccnc2N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)o1 ZINC001164663865 719356216 /nfs/dbraw/zinc/35/62/16/719356216.db2.gz HUUAVVGYTPCXIL-UHFFFAOYSA-N 1 2 441.579 5.085 20 0 IKADLO Fc1ccc(C[N@@H+]2CCOCC23CCN(c2c(Cl)ncc(Cl)c2Cl)CC3)cc1 ZINC001164672549 719510190 /nfs/dbraw/zinc/51/01/90/719510190.db2.gz KBWHMXPJAZNMTF-UHFFFAOYSA-N 1 2 444.765 5.052 20 0 IKADLO Fc1ccc(C[N@H+]2CCOCC23CCN(c2c(Cl)ncc(Cl)c2Cl)CC3)cc1 ZINC001164672549 719510194 /nfs/dbraw/zinc/51/01/94/719510194.db2.gz KBWHMXPJAZNMTF-UHFFFAOYSA-N 1 2 444.765 5.052 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccc(F)cc3n1)CC2 ZINC001164659916 719353583 /nfs/dbraw/zinc/35/35/83/719353583.db2.gz SMNGECLHQFUJCQ-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccc(F)cc3n1)CC2 ZINC001164659916 719353584 /nfs/dbraw/zinc/35/35/84/719353584.db2.gz SMNGECLHQFUJCQ-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO c1ccc(C[N@@H+]2CCc3ncnc(N4CCC(c5nc6ccccc6s5)CC4)c3C2)cc1 ZINC001165050364 721989089 /nfs/dbraw/zinc/98/90/89/721989089.db2.gz FGDJIGJBCDNASD-UHFFFAOYSA-N 1 2 441.604 5.029 20 0 IKADLO c1ccc(C[N@H+]2CCc3ncnc(N4CCC(c5nc6ccccc6s5)CC4)c3C2)cc1 ZINC001165050364 721989090 /nfs/dbraw/zinc/98/90/90/721989090.db2.gz FGDJIGJBCDNASD-UHFFFAOYSA-N 1 2 441.604 5.029 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)nc(C)c1C)CC2 ZINC001164659662 719351246 /nfs/dbraw/zinc/35/12/46/719351246.db2.gz RMYWLTXVOSUVLM-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)nc(C)c1C)CC2 ZINC001164659662 719351248 /nfs/dbraw/zinc/35/12/48/719351248.db2.gz RMYWLTXVOSUVLM-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(Cl)cc1C)CC2 ZINC001164658933 719351653 /nfs/dbraw/zinc/35/16/53/719351653.db2.gz MCHCFBRJLVAUCK-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(Cl)cc1C)CC2 ZINC001164658933 719351655 /nfs/dbraw/zinc/35/16/55/719351655.db2.gz MCHCFBRJLVAUCK-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3ccc(F)cc3cn1)CC2 ZINC001164659988 719354605 /nfs/dbraw/zinc/35/46/05/719354605.db2.gz TWCPZQHTOOHPCG-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3ccc(F)cc3cn1)CC2 ZINC001164659988 719354610 /nfs/dbraw/zinc/35/46/10/719354610.db2.gz TWCPZQHTOOHPCG-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CCCCNC(=O)Nc1c(C)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1CC ZINC000003788046 562937911 /nfs/dbraw/zinc/93/79/11/562937911.db2.gz NQZTZGNLFLQHKG-UHFFFAOYSA-N 1 2 434.584 5.812 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1c(Cl)ccnc1Cl)CC2 ZINC001164664528 719350069 /nfs/dbraw/zinc/35/00/69/719350069.db2.gz WZMYKOQZBZPDSB-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1c(Cl)ccnc1Cl)CC2 ZINC001164664528 719350071 /nfs/dbraw/zinc/35/00/71/719350071.db2.gz WZMYKOQZBZPDSB-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CCN1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(C(C)(C)C)c[nH+]1)CC2 ZINC001164663730 719355810 /nfs/dbraw/zinc/35/58/10/719355810.db2.gz HADPUWTZSTUZHQ-UHFFFAOYSA-N 1 2 429.612 5.074 20 0 IKADLO Fc1ccc(C[N@@H+]2CCOCC23CCN(c2nc(Cl)cc4cccc(F)c42)CC3)cc1 ZINC001164677817 719533120 /nfs/dbraw/zinc/53/31/20/719533120.db2.gz HAPBMVDCQRFQEB-UHFFFAOYSA-N 1 2 443.925 5.038 20 0 IKADLO Fc1ccc(C[N@H+]2CCOCC23CCN(c2nc(Cl)cc4cccc(F)c42)CC3)cc1 ZINC001164677817 719533129 /nfs/dbraw/zinc/53/31/29/719533129.db2.gz HAPBMVDCQRFQEB-UHFFFAOYSA-N 1 2 443.925 5.038 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(Cl)c1C)CC2 ZINC001164658923 719350932 /nfs/dbraw/zinc/35/09/32/719350932.db2.gz LZQKLZJONKFEJH-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(Cl)c1C)CC2 ZINC001164658923 719350934 /nfs/dbraw/zinc/35/09/34/719350934.db2.gz LZQKLZJONKFEJH-UHFFFAOYSA-N 1 2 436.003 5.047 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(-c3ccccc3)ccn1)CC2 ZINC001164663121 719347277 /nfs/dbraw/zinc/34/72/77/719347277.db2.gz DSQSQYVYXPWYQC-UHFFFAOYSA-N 1 2 449.602 5.443 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(-c3ccccc3)ccn1)CC2 ZINC001164663121 719347280 /nfs/dbraw/zinc/34/72/80/719347280.db2.gz DSQSQYVYXPWYQC-UHFFFAOYSA-N 1 2 449.602 5.443 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3cc1C)CC2 ZINC001164664144 719347927 /nfs/dbraw/zinc/34/79/27/719347927.db2.gz SGYLYKVHXWECFZ-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3cc1C)CC2 ZINC001164664144 719347928 /nfs/dbraw/zinc/34/79/28/719347928.db2.gz SGYLYKVHXWECFZ-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(F)c3ccccc31)CC2 ZINC001164658945 719350227 /nfs/dbraw/zinc/35/02/27/719350227.db2.gz MHDDPFUGDMRCRE-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(F)c3ccccc31)CC2 ZINC001164658945 719350232 /nfs/dbraw/zinc/35/02/32/719350232.db2.gz MHDDPFUGDMRCRE-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO Fc1ccc(C[N@@H+]2CCOCC23CCN(c2c(Cl)cc(Cl)nc2Cl)CC3)cc1 ZINC001164671203 719499871 /nfs/dbraw/zinc/49/98/71/719499871.db2.gz CXFGUKTUXMSAMR-UHFFFAOYSA-N 1 2 444.765 5.052 20 0 IKADLO Fc1ccc(C[N@H+]2CCOCC23CCN(c2c(Cl)cc(Cl)nc2Cl)CC3)cc1 ZINC001164671203 719499881 /nfs/dbraw/zinc/49/98/81/719499881.db2.gz CXFGUKTUXMSAMR-UHFFFAOYSA-N 1 2 444.765 5.052 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(Cl)n1)CC2 ZINC001164663469 719345273 /nfs/dbraw/zinc/34/52/73/719345273.db2.gz HTTKSWVIVZGTPW-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(Cl)n1)CC2 ZINC001164663469 719345276 /nfs/dbraw/zinc/34/52/76/719345276.db2.gz HTTKSWVIVZGTPW-UHFFFAOYSA-N 1 2 442.394 5.083 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cc(C)ccc3n1)CC2 ZINC001164664074 719345753 /nfs/dbraw/zinc/34/57/53/719345753.db2.gz QGERGJKFSYSLJR-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cc(C)ccc3n1)CC2 ZINC001164664074 719345757 /nfs/dbraw/zinc/34/57/57/719345757.db2.gz QGERGJKFSYSLJR-UHFFFAOYSA-N 1 2 437.591 5.238 20 0 IKADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cc(F)ccc3n1)CC2 ZINC001164664464 719348822 /nfs/dbraw/zinc/34/88/22/719348822.db2.gz USMQXIVDHJVIGD-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cc(F)ccc3n1)CC2 ZINC001164664464 719348826 /nfs/dbraw/zinc/34/88/26/719348826.db2.gz USMQXIVDHJVIGD-UHFFFAOYSA-N 1 2 441.554 5.069 20 0 IKADLO FC(F)(c1cnc(Cl)c(C2CCCCC2)c1)N1CCc2onc(Cn3cc[nH+]c3)c2C1 ZINC001164676386 719568167 /nfs/dbraw/zinc/56/81/67/719568167.db2.gz DDLKWYAOSYQTFC-UHFFFAOYSA-N 1 2 447.917 5.123 20 0 IKADLO