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@@H](O)C[C@H]1CCC[N@@H+]1CC(F)F 159365633 538033241 /nfs/dbraw/zinc/03/32/41/538033241.db2.gz FMXSRAAJFCMRMN-HTQZYQBOSA-N 1 2 193.237 1.487 20 70 ADIDLO C[C@@H](O)C[C@H]1CCC[N@H+]1CC(F)F 159365633 538033247 /nfs/dbraw/zinc/03/32/47/538033247.db2.gz FMXSRAAJFCMRMN-HTQZYQBOSA-N 1 2 193.237 1.487 20 70 ADIDLO COc1ccc[nH+]c1N[C@H](C)CCO 159484481 538033744 /nfs/dbraw/zinc/03/37/44/538033744.db2.gz GOSWJVLGMIGGLH-MRVPVSSYSA-N 1 2 196.250 1.273 20 70 ADIDLO COc1ccc[nH+]c1N[C@@H](C)CCO 159484339 538033829 /nfs/dbraw/zinc/03/38/29/538033829.db2.gz GOSWJVLGMIGGLH-QMMMGPOBSA-N 1 2 196.250 1.273 20 70 ADIDLO COC[C@@H](C)Nc1[nH+]cccc1OC 159463549 538034154 /nfs/dbraw/zinc/03/41/54/538034154.db2.gz RBGMGDWOCLYRPC-MRVPVSSYSA-N 1 2 196.250 1.537 20 70 ADIDLO C[C@H](O)C[C@H]1CCC[N@@H+]1CC(F)F 159365504 538034526 /nfs/dbraw/zinc/03/45/26/538034526.db2.gz FMXSRAAJFCMRMN-JGVFFNPUSA-N 1 2 193.237 1.487 20 70 ADIDLO C[C@H](O)C[C@H]1CCC[N@H+]1CC(F)F 159365504 538034530 /nfs/dbraw/zinc/03/45/30/538034530.db2.gz FMXSRAAJFCMRMN-JGVFFNPUSA-N 1 2 193.237 1.487 20 70 ADIDLO C[C@H](O)C[C@@H]1CCC[N@@H+]1CC(F)F 159365199 538035031 /nfs/dbraw/zinc/03/50/31/538035031.db2.gz FMXSRAAJFCMRMN-YUMQZZPRSA-N 1 2 193.237 1.487 20 70 ADIDLO C[C@H](O)C[C@@H]1CCC[N@H+]1CC(F)F 159365199 538035034 /nfs/dbraw/zinc/03/50/34/538035034.db2.gz FMXSRAAJFCMRMN-YUMQZZPRSA-N 1 2 193.237 1.487 20 70 ADIDLO COC[C@H](C)Nc1[nH+]cccc1OC 159463416 538035225 /nfs/dbraw/zinc/03/52/25/538035225.db2.gz RBGMGDWOCLYRPC-QMMMGPOBSA-N 1 2 196.250 1.537 20 70 ADIDLO C[C@@H](O)C[C@@H]1CCC[N@@H+]1CC(F)F 159365359 538035781 /nfs/dbraw/zinc/03/57/81/538035781.db2.gz FMXSRAAJFCMRMN-SFYZADRCSA-N 1 2 193.237 1.487 20 70 ADIDLO C[C@@H](O)C[C@@H]1CCC[N@H+]1CC(F)F 159365359 538035784 /nfs/dbraw/zinc/03/57/84/538035784.db2.gz FMXSRAAJFCMRMN-SFYZADRCSA-N 1 2 193.237 1.487 20 70 ADIDLO COc1ccc[nH+]c1NCC1CC1 159425671 538037048 /nfs/dbraw/zinc/03/70/48/538037048.db2.gz JIZISGVOIUCYCB-UHFFFAOYSA-N 1 2 178.235 1.912 20 70 ADIDLO C[N@H+](CC(F)F)C[C@H]1CCC[C@@H]1O 160020901 538039166 /nfs/dbraw/zinc/03/91/66/538039166.db2.gz KYVVFOAKDOKZDV-SFYZADRCSA-N 1 2 193.237 1.344 20 70 ADIDLO C[N@@H+](CC(F)F)C[C@H]1CCC[C@@H]1O 160020901 538039167 /nfs/dbraw/zinc/03/91/67/538039167.db2.gz KYVVFOAKDOKZDV-SFYZADRCSA-N 1 2 193.237 1.344 20 70 ADIDLO Cc1cc(N[C@@]2(C)CCOC2)nc[nH+]1 160077251 538039822 /nfs/dbraw/zinc/03/98/22/538039822.db2.gz ZDZJWRMMXUTDOL-JTQLQIEISA-N 1 2 193.250 1.376 20 70 ADIDLO Cc1nc(N[C@]2(C)CCOC2)cc[nH+]1 160077698 538039843 /nfs/dbraw/zinc/03/98/43/538039843.db2.gz QMMXUPSSXZECPM-SNVBAGLBSA-N 1 2 193.250 1.376 20 70 ADIDLO C[N@H+](CC(F)F)C[C@@H]1CCC[C@@H]1O 160020700 538039968 /nfs/dbraw/zinc/03/99/68/538039968.db2.gz KYVVFOAKDOKZDV-YUMQZZPRSA-N 1 2 193.237 1.344 20 70 ADIDLO C[N@@H+](CC(F)F)C[C@@H]1CCC[C@@H]1O 160020700 538039972 /nfs/dbraw/zinc/03/99/72/538039972.db2.gz KYVVFOAKDOKZDV-YUMQZZPRSA-N 1 2 193.237 1.344 20 70 ADIDLO Cc1nc(N[C@@]2(C)CCOC2)cc[nH+]1 160077820 538041807 /nfs/dbraw/zinc/04/18/07/538041807.db2.gz QMMXUPSSXZECPM-JTQLQIEISA-N 1 2 193.250 1.376 20 70 ADIDLO Cc1cc(N[C@]2(C)CCOC2)nc[nH+]1 160077117 538042458 /nfs/dbraw/zinc/04/24/58/538042458.db2.gz ZDZJWRMMXUTDOL-SNVBAGLBSA-N 1 2 193.250 1.376 20 70 ADIDLO CCc1nc(NC)c(C)c[nH+]1 218583754 538193296 /nfs/dbraw/zinc/19/32/96/538193296.db2.gz KRQDBNMYILUNBE-UHFFFAOYSA-N 1 2 151.213 1.389 20 70 ADIDLO CNc1nc(C(C)C)[nH+]cc1C 218708223 538193392 /nfs/dbraw/zinc/19/33/92/538193392.db2.gz TVOQMTGIZKNAGM-UHFFFAOYSA-N 1 2 165.240 1.950 20 70 ADIDLO C[N@H+](CC(F)F)CC(C)(C)CO 160382963 486975393 /nfs/dbraw/zinc/97/53/93/486975393.db2.gz CUCMZVOTJCERRR-UHFFFAOYSA-N 1 2 181.226 1.202 20 70 ADIDLO C[N@@H+](CC(F)F)CC(C)(C)CO 160382963 486975395 /nfs/dbraw/zinc/97/53/95/486975395.db2.gz CUCMZVOTJCERRR-UHFFFAOYSA-N 1 2 181.226 1.202 20 70 ADIDLO Cc1cnccc1C[NH2+]CC(F)F 160607928 486976080 /nfs/dbraw/zinc/97/60/80/486976080.db2.gz FDZOYJVBTKFGLI-UHFFFAOYSA-N 1 2 186.205 1.745 20 70 ADIDLO CC[N@@H+]1CCO[C@@H](C(F)(F)F)C1 217672097 582664360 /nfs/dbraw/zinc/66/43/60/582664360.db2.gz WXPLZWYGCNEPGQ-ZCFIWIBFSA-N 1 2 183.173 1.269 20 70 ADIDLO CC[N@H+]1CCO[C@@H](C(F)(F)F)C1 217672097 582664362 /nfs/dbraw/zinc/66/43/62/582664362.db2.gz WXPLZWYGCNEPGQ-ZCFIWIBFSA-N 1 2 183.173 1.269 20 70 ADIDLO CC/C=C(\C)C(=O)NCc1[nH]cc[nH+]1 216999081 583487848 /nfs/dbraw/zinc/48/78/48/583487848.db2.gz MOOWYCCIMFHDMQ-XBXARRHUSA-N 1 2 193.250 1.382 20 70 ADIDLO CCC=C(C)C(=O)NCc1[nH]cc[nH+]1 216999081 583487850 /nfs/dbraw/zinc/48/78/50/583487850.db2.gz MOOWYCCIMFHDMQ-XBXARRHUSA-N 1 2 193.250 1.382 20 70 ADIDLO C/C=C/C=C\C(=O)NCc1[nH]cc[nH+]1 217006679 583488080 /nfs/dbraw/zinc/48/80/80/583488080.db2.gz WNIQCTHZNUPNKH-IAROGAJJSA-N 1 2 191.234 1.158 20 70 ADIDLO CC(C)c1noc([C@H](C)[NH+](C)C)n1 218591941 583492815 /nfs/dbraw/zinc/49/28/15/583492815.db2.gz YEHXJEDFYINDHY-ZETCQYMHSA-N 1 2 183.255 1.816 20 70 ADIDLO COc1ccc[nH+]c1NC[C@@H](C)CO 160243018 344160673 /nfs/dbraw/zinc/16/06/73/344160673.db2.gz PGELETSYGJPBOO-MRVPVSSYSA-N 1 2 196.250 1.131 20 70 ADIDLO COc1ccc[nH+]c1NC[C@H](C)CO 160242853 344160677 /nfs/dbraw/zinc/16/06/77/344160677.db2.gz PGELETSYGJPBOO-QMMMGPOBSA-N 1 2 196.250 1.131 20 70 ADIDLO C[C@@H](CO)SCc1[nH+]ccn1C 160695140 344174680 /nfs/dbraw/zinc/17/46/80/344174680.db2.gz NQFWSFIVMBANID-ZETCQYMHSA-N 1 2 186.280 1.034 20 70 ADIDLO COC(=O)C[N@H+](C)[C@H]1C=CCCC1 161200181 344186808 /nfs/dbraw/zinc/18/68/08/344186808.db2.gz JLVMZYOWGDUSJM-VIFPVBQESA-N 1 2 183.251 1.200 20 70 ADIDLO COC(=O)C[N@@H+](C)[C@H]1C=CCCC1 161200181 344186809 /nfs/dbraw/zinc/18/68/09/344186809.db2.gz JLVMZYOWGDUSJM-VIFPVBQESA-N 1 2 183.251 1.200 20 70 ADIDLO CCCNC(=O)Nc1cc[nH+]cc1C 218182210 344410335 /nfs/dbraw/zinc/41/03/35/344410335.db2.gz UGNVOTSEKXJQMR-UHFFFAOYSA-N 1 2 193.250 1.922 20 70 ADIDLO Cc1c[nH+]ccc1NC(=O)NC(C)C 218181777 344410338 /nfs/dbraw/zinc/41/03/38/344410338.db2.gz LILOJKSFDQDDDU-UHFFFAOYSA-N 1 2 193.250 1.920 20 70 ADIDLO COCCNc1[nH+]cccc1OC 160189323 325625108 /nfs/dbraw/zinc/62/51/08/325625108.db2.gz PRVPFCKFXGAXMP-UHFFFAOYSA-N 1 2 182.223 1.149 20 70 ADIDLO COCCCNc1[nH+]cccc1OC 160200877 325625292 /nfs/dbraw/zinc/62/52/92/325625292.db2.gz PFKCDVVVJSUKMH-UHFFFAOYSA-N 1 2 196.250 1.539 20 70 ADIDLO CC[C@H](CO)Nc1[nH+]cccc1OC 160203827 325625299 /nfs/dbraw/zinc/62/52/99/325625299.db2.gz YWXUZKDDUPOIHN-MRVPVSSYSA-N 1 2 196.250 1.273 20 70 ADIDLO COc1ccc[nH+]c1NCC[C@H](C)O 160241764 325625331 /nfs/dbraw/zinc/62/53/31/325625331.db2.gz QRHNRMVLTIJILY-QMMMGPOBSA-N 1 2 196.250 1.273 20 70 ADIDLO COc1ccc[nH+]c1N[C@@H]1CCOC1 159463964 344145797 /nfs/dbraw/zinc/14/57/97/344145797.db2.gz UMJJDFWHKYDDAD-MRVPVSSYSA-N 1 2 194.234 1.291 20 70 ADIDLO COc1ccc[nH+]c1N[C@H]1CCOC1 159464105 344145897 /nfs/dbraw/zinc/14/58/97/344145897.db2.gz UMJJDFWHKYDDAD-QMMMGPOBSA-N 1 2 194.234 1.291 20 70 ADIDLO COc1ccc[nH+]c1NCCSC 160235385 344160325 /nfs/dbraw/zinc/16/03/25/344160325.db2.gz HKECAOIONSCMFB-UHFFFAOYSA-N 1 2 198.291 1.865 20 70 ADIDLO CSCCn1cc[nH+]c1 160398528 344164307 /nfs/dbraw/zinc/16/43/07/344164307.db2.gz LEXMBXMWALNAGA-UHFFFAOYSA-N 1 2 142.227 1.246 20 70 ADIDLO C[C@H](CO)SCc1[nH+]ccn1C 160695268 344174666 /nfs/dbraw/zinc/17/46/66/344174666.db2.gz NQFWSFIVMBANID-SSDOTTSWSA-N 1 2 186.280 1.034 20 70 ADIDLO C[C@H](CO)SCc1c[nH+]cn1C 160819537 344178115 /nfs/dbraw/zinc/17/81/15/344178115.db2.gz JGENAYXFDASICD-SSDOTTSWSA-N 1 2 186.280 1.034 20 70 ADIDLO C[C@@H](CO)SCc1c[nH+]cn1C 160819399 344178129 /nfs/dbraw/zinc/17/81/29/344178129.db2.gz JGENAYXFDASICD-ZETCQYMHSA-N 1 2 186.280 1.034 20 70 ADIDLO CCOC(=O)C[N@H+](C)[C@@H]1C=CCCC1 161126074 344185457 /nfs/dbraw/zinc/18/54/57/344185457.db2.gz MQOGUDAICNCJLX-SNVBAGLBSA-N 1 2 197.278 1.590 20 70 ADIDLO CCOC(=O)C[N@@H+](C)[C@@H]1C=CCCC1 161126074 344185458 /nfs/dbraw/zinc/18/54/58/344185458.db2.gz MQOGUDAICNCJLX-SNVBAGLBSA-N 1 2 197.278 1.590 20 70 ADIDLO CCOC(=O)C[N@H+](C)[C@H]1C=CCCC1 161125949 344185516 /nfs/dbraw/zinc/18/55/16/344185516.db2.gz MQOGUDAICNCJLX-JTQLQIEISA-N 1 2 197.278 1.590 20 70 ADIDLO CCOC(=O)C[N@@H+](C)[C@H]1C=CCCC1 161125949 344185518 /nfs/dbraw/zinc/18/55/18/344185518.db2.gz MQOGUDAICNCJLX-JTQLQIEISA-N 1 2 197.278 1.590 20 70 ADIDLO CCC[C@H](O)CNc1cccc[nH+]1 161176393 344186226 /nfs/dbraw/zinc/18/62/26/344186226.db2.gz XQUUYQHPXATQEZ-VIFPVBQESA-N 1 2 180.251 1.655 20 70 ADIDLO CCC[C@@H](O)CNc1cccc[nH+]1 161176513 344186329 /nfs/dbraw/zinc/18/63/29/344186329.db2.gz XQUUYQHPXATQEZ-SECBINFHSA-N 1 2 180.251 1.655 20 70 ADIDLO COC(=O)C[N@H+](C)[C@@H]1C=CCCC1 161200309 344186715 /nfs/dbraw/zinc/18/67/15/344186715.db2.gz JLVMZYOWGDUSJM-SECBINFHSA-N 1 2 183.251 1.200 20 70 ADIDLO COC(=O)C[N@@H+](C)[C@@H]1C=CCCC1 161200309 344186717 /nfs/dbraw/zinc/18/67/17/344186717.db2.gz JLVMZYOWGDUSJM-SECBINFHSA-N 1 2 183.251 1.200 20 70 ADIDLO CCc1ccc(C[NH+]2CCOCC2)o1 217855558 344407060 /nfs/dbraw/zinc/40/70/60/344407060.db2.gz GLSQNAKTLWIDNT-UHFFFAOYSA-N 1 2 195.262 1.674 20 70 ADIDLO CCNC(=O)Nc1cc[nH+]cc1C 218181373 344410174 /nfs/dbraw/zinc/41/01/74/344410174.db2.gz IVFDGNCWVROQDF-UHFFFAOYSA-N 1 2 179.223 1.531 20 70 ADIDLO Cc1c[nH+]ccc1NC(=O)NC1CC1 218181598 344410222 /nfs/dbraw/zinc/41/02/22/344410222.db2.gz WZVJWYKIWIHCPJ-UHFFFAOYSA-N 1 2 191.234 1.674 20 70 ADIDLO CCN(C)C(=O)Nc1cc[nH+]cc1C 218181689 344410362 /nfs/dbraw/zinc/41/03/62/344410362.db2.gz DNDAEWXJTNJDJE-UHFFFAOYSA-N 1 2 193.250 1.874 20 70 ADIDLO Cc1noc([C@H](C)[NH+](C)C)n1 218765602 344416084 /nfs/dbraw/zinc/41/60/84/344416084.db2.gz MHLWNEYJWIFCAE-YFKPBYRVSA-N 1 2 155.201 1.001 20 70 ADIDLO Cc1noc([C@@H](C)[NH+](C)C)n1 218765566 344416129 /nfs/dbraw/zinc/41/61/29/344416129.db2.gz MHLWNEYJWIFCAE-RXMQYKEDSA-N 1 2 155.201 1.001 20 70 ADIDLO CCOCCNc1[nH+]cccc1OC 160210715 351755431 /nfs/dbraw/zinc/75/54/31/351755431.db2.gz LEHXUVSTFXCUQL-UHFFFAOYSA-N 1 2 196.250 1.539 20 70 ADIDLO CC[C@@H](CO)Nc1[nH+]cccc1OC 160203706 351755968 /nfs/dbraw/zinc/75/59/68/351755968.db2.gz YWXUZKDDUPOIHN-QMMMGPOBSA-N 1 2 196.250 1.273 20 70 ADIDLO