smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1cc(C)[nH+]c2cc(F)ccc12 159499972 344146653 /nfs/dbraw/zinc/14/66/53/344146653.db2.gz DLKMREMPPWCEMW-UHFFFAOYSA-N 1 0 190.221 2.724 10 70 AFIERO CCOc1ccc(NC(C)=[NH2+])cc1F 159850624 344153113 /nfs/dbraw/zinc/15/31/13/344153113.db2.gz YHJZLTCDSYLXLD-UHFFFAOYSA-N 1 0 196.225 2.633 10 70 AFIERO CC(=[NH2+])Nc1c(C)cccc1F 160342980 344163155 /nfs/dbraw/zinc/16/31/55/344163155.db2.gz KCEKXWBWFWUFKD-UHFFFAOYSA-N 1 0 166.199 2.543 10 70 AFIERO CCC(CC)(CC)[NH2+]CCSC 160519642 344168197 /nfs/dbraw/zinc/16/81/97/344168197.db2.gz IPPXSTPZRBZCDJ-UHFFFAOYSA-N 1 0 189.368 2.908 10 70 AFIERO CC[NH2+][C@@H](c1ccccn1)C1CCC1 161350046 344189686 /nfs/dbraw/zinc/18/96/86/344189686.db2.gz VDUXRIKGLKXISD-GFCCVEGCSA-N 1 0 190.290 2.532 10 70 AFIERO CC[NH2+][C@H](c1ccccn1)C1CCC1 161350186 344190074 /nfs/dbraw/zinc/19/00/74/344190074.db2.gz VDUXRIKGLKXISD-LBPRGKRZSA-N 1 0 190.290 2.532 10 70 AFIERO CC[C@@H](C)C[NH2+]CCCCSC 161506822 344192221 /nfs/dbraw/zinc/19/22/21/344192221.db2.gz CNZRAOCRSWWNCF-SNVBAGLBSA-N 1 0 189.368 2.765 10 70 AFIERO CC[C@H](C)C[NH2+]CCCCSC 161506943 344192577 /nfs/dbraw/zinc/19/25/77/344192577.db2.gz CNZRAOCRSWWNCF-JTQLQIEISA-N 1 0 189.368 2.765 10 70 AFIERO CCCC[N@@H+]1C[C@@H](C)C[C@@H]1CC 217354341 344401229 /nfs/dbraw/zinc/40/12/29/344401229.db2.gz HMQAUPMAKCCBSY-QWRGUYRKSA-N 1 0 169.312 2.907 10 70 AFIERO CCCC[N@@H+]1C[C@H](C)C[C@@H]1CC 217354248 344401323 /nfs/dbraw/zinc/40/13/23/344401323.db2.gz HMQAUPMAKCCBSY-MNOVXSKESA-N 1 0 169.312 2.907 10 70 AFIERO Cc1ccc(-c2ns[s+]n2)cc1 217683847 375419093 /nfs/dbraw/zinc/41/90/93/375419093.db2.gz MRAUBLNFXIYAKK-UHFFFAOYSA-N 1 0 195.292 2.856 10 70 AFIERO CC[C@H](CSC)Nc1cc[nH+]cc1 217380868 573629600 /nfs/dbraw/zinc/62/96/00/573629600.db2.gz JHMLFKOLDGPMST-SECBINFHSA-N 1 0 196.319 2.635 10 70 AFIERO CC[C@@H](C)C[NH2+]CCCC1CC1 161507299 538058653 /nfs/dbraw/zinc/05/86/53/538058653.db2.gz HXRMTKLIOHDEIK-SNVBAGLBSA-N 1 0 169.312 2.812 10 70 AFIERO CC[C@H](C)C[NH2+]CCCC1CC1 161507430 538060649 /nfs/dbraw/zinc/06/06/49/538060649.db2.gz HXRMTKLIOHDEIK-JTQLQIEISA-N 1 0 169.312 2.812 10 70 AFIERO CCC[C@](C)(C[NH2+]C1CC1)COCC 160753958 572208141 /nfs/dbraw/zinc/20/81/41/572208141.db2.gz ZLCOTXMBTVMORY-GFCCVEGCSA-N 1 0 199.338 2.581 10 70 AFIERO CC[C@@H]1C[C@@]1(C[NH2+]C)c1ccccc1 161013577 573285173 /nfs/dbraw/zinc/28/51/73/573285173.db2.gz SQBKRXNHTLILFI-YPMHNXCESA-N 1 0 189.302 2.574 10 70 AFIERO CC[C@H]1C[C@]1(C[NH2+]C)c1ccccc1 161013920 573290886 /nfs/dbraw/zinc/29/08/86/573290886.db2.gz SQBKRXNHTLILFI-WCQYABFASA-N 1 0 189.302 2.574 10 70 AFIERO CC[C@H](CSC)[NH2+]CCC1CC1 217330130 574004246 /nfs/dbraw/zinc/00/42/46/574004246.db2.gz JSNKSJKBZSYKCC-SNVBAGLBSA-N 1 0 187.352 2.518 10 70 AFIERO CCCC[N@@H+](C1CCC1)C1CC1 217653516 571906783 /nfs/dbraw/zinc/90/67/83/571906783.db2.gz ZEDIDNDZQONDGY-UHFFFAOYSA-N 1 0 167.296 2.803 10 70 AFIERO CC[NH2+][C@@H]1CC[C@@H](CC)C[C@@H]1OCC 216802989 571936629 /nfs/dbraw/zinc/93/66/29/571936629.db2.gz JUULSAZRCBXYHB-UTUOFQBUSA-N 1 0 199.338 2.580 10 70 AFIERO CCCCC[C@H](C[C@H]1CCOC1)[NH2+]C 160874434 571960014 /nfs/dbraw/zinc/96/00/14/571960014.db2.gz HVZJPNDAIDZEDR-VXGBXAGGSA-N 1 0 199.338 2.581 10 70 AFIERO C/C=C\COCCCCCC[NH2+]CC 217133277 571961652 /nfs/dbraw/zinc/96/16/52/571961652.db2.gz INUKLELWLZBGAN-HYXAFXHYSA-N 1 0 199.338 2.749 10 70 AFIERO C[NH2+][C@H]1CC[C@@H](C)C[C@@H]1OC(C)(C)C 216843134 572011927 /nfs/dbraw/zinc/01/19/27/572011927.db2.gz XZSDDSIBTNPRQN-VWYCJHECSA-N 1 0 199.338 2.578 10 70 AFIERO C[NH2+][C@H]1CC[C@H](C)C[C@@H]1OC(C)(C)C 216843192 572015182 /nfs/dbraw/zinc/01/51/82/572015182.db2.gz XZSDDSIBTNPRQN-DCAQKATOSA-N 1 0 199.338 2.578 10 70 AFIERO C[NH2+][C@H](C)[C@@H](C)O[C@@H]1CCC[C@@H](C)C1 216849076 572025621 /nfs/dbraw/zinc/02/56/21/572025621.db2.gz ZETOVNUMLRAYIU-DDHJBXDOSA-N 1 0 199.338 2.578 10 70 AFIERO CCCCC[NH2+][C@@H](CC)CSC 217328128 572107737 /nfs/dbraw/zinc/10/77/37/572107737.db2.gz GOFSWSMEGKTELV-JTQLQIEISA-N 1 0 189.368 2.908 10 70 AFIERO CCCCC[NH2+][C@H](CC)CSC 217328130 572109778 /nfs/dbraw/zinc/10/97/78/572109778.db2.gz GOFSWSMEGKTELV-SNVBAGLBSA-N 1 0 189.368 2.908 10 70 AFIERO CCCC[NH2+][C@H](CC)CSC 217328141 572110615 /nfs/dbraw/zinc/11/06/15/572110615.db2.gz FLVWLHABDIBTQW-SECBINFHSA-N 1 0 175.341 2.518 10 70 AFIERO CCCC[NH2+][C@@H](CC)CSC 217328140 572112152 /nfs/dbraw/zinc/11/21/52/572112152.db2.gz FLVWLHABDIBTQW-VIFPVBQESA-N 1 0 175.341 2.518 10 70 AFIERO CC[C@H](CSC)[NH2+]CC1CCC1 217328390 572117425 /nfs/dbraw/zinc/11/74/25/572117425.db2.gz IOKZPDJEVOTTMN-SNVBAGLBSA-N 1 0 187.352 2.518 10 70 AFIERO CC[C@@H](CSC)[NH2+]CC(C)(C)C 217328542 572117651 /nfs/dbraw/zinc/11/76/51/572117651.db2.gz WKRQFMAMUOMDIY-VIFPVBQESA-N 1 0 189.368 2.764 10 70 AFIERO CC[C@@H](CSC)[NH2+]CC1CCC1 217328388 572117800 /nfs/dbraw/zinc/11/78/00/572117800.db2.gz IOKZPDJEVOTTMN-JTQLQIEISA-N 1 0 187.352 2.518 10 70 AFIERO CC[C@H](CSC)[NH2+]CC(C)(C)C 217328543 572117882 /nfs/dbraw/zinc/11/78/82/572117882.db2.gz WKRQFMAMUOMDIY-SECBINFHSA-N 1 0 189.368 2.764 10 70 AFIERO CC[NH2+]C[C@H](C)O[C@H]1CCC[C@@H](C)C1 216898369 572962990 /nfs/dbraw/zinc/96/29/90/572962990.db2.gz AOZOEIVZNJWUMK-WOPDTQHZSA-N 1 0 199.338 2.580 10 70 AFIERO CC[NH2+]C[C@@H](C)O[C@@H]1CCC[C@@H](C)C1 216898259 572963244 /nfs/dbraw/zinc/96/32/44/572963244.db2.gz AOZOEIVZNJWUMK-IJLUTSLNSA-N 1 0 199.338 2.580 10 70 AFIERO CC[NH2+]C[C@@H](C)O[C@H]1CCC[C@@H](C)C1 216898333 572963342 /nfs/dbraw/zinc/96/33/42/572963342.db2.gz AOZOEIVZNJWUMK-UTUOFQBUSA-N 1 0 199.338 2.580 10 70 AFIERO CC[NH2+]C[C@H](C)O[C@@H]1CCC[C@@H](C)C1 216898294 572963392 /nfs/dbraw/zinc/96/33/92/572963392.db2.gz AOZOEIVZNJWUMK-GRYCIOLGSA-N 1 0 199.338 2.580 10 70 AFIERO CC(C)[C@@H](C[NH3+])O[C@H]1CCC[C@@H](C)C1 216900543 572969145 /nfs/dbraw/zinc/96/91/45/572969145.db2.gz BNMHSYKOSVWLCN-GRYCIOLGSA-N 1 0 199.338 2.565 10 70 AFIERO CC(C)[C@@H](C[NH3+])O[C@@H]1CCC[C@@H](C)C1 216900501 572969838 /nfs/dbraw/zinc/96/98/38/572969838.db2.gz BNMHSYKOSVWLCN-IJLUTSLNSA-N 1 0 199.338 2.565 10 70 AFIERO C[C@@H]1CCC[C@H](O[C@H](C)CCC[NH3+])C1 216900857 572970705 /nfs/dbraw/zinc/97/07/05/572970705.db2.gz DNYGWEPJWYIDFD-UTUOFQBUSA-N 1 0 199.338 2.709 10 70 AFIERO C[C@@H]1CCC[C@@H](O[C@H](C)CCC[NH3+])C1 216900815 572971226 /nfs/dbraw/zinc/97/12/26/572971226.db2.gz DNYGWEPJWYIDFD-IJLUTSLNSA-N 1 0 199.338 2.709 10 70 AFIERO CCC(CC)[C@@H]1CC[N@H+](CC)C1 217963204 573221553 /nfs/dbraw/zinc/22/15/53/573221553.db2.gz ASVHUGRECGLUQS-LLVKDONJSA-N 1 0 169.312 2.764 10 70 AFIERO C[C@H]([NH3+])/C=C\CCc1ccccc1 218007481 573268728 /nfs/dbraw/zinc/26/87/28/573268728.db2.gz ZEBKQJDTEFCBOH-XOIDGJRKSA-N 1 0 175.275 2.523 10 70 AFIERO CC[C@H]1C[C@@]1(C[NH2+]C)c1ccccc1 161013696 573288888 /nfs/dbraw/zinc/28/88/88/573288888.db2.gz SQBKRXNHTLILFI-AAEUAGOBSA-N 1 0 189.302 2.574 10 70 AFIERO CC[C@@H]1C[C@]1(C[NH2+]C)c1ccccc1 161013828 573295308 /nfs/dbraw/zinc/29/53/08/573295308.db2.gz SQBKRXNHTLILFI-DGCLKSJQSA-N 1 0 189.302 2.574 10 70 AFIERO CC[C@@H](CSC)Nc1cc[nH+]cc1 217380787 573626953 /nfs/dbraw/zinc/62/69/53/573626953.db2.gz JHMLFKOLDGPMST-VIFPVBQESA-N 1 0 196.319 2.635 10 70 AFIERO CC[C@@H](CSC)[NH2+]CCC1CC1 217330129 574006485 /nfs/dbraw/zinc/00/64/85/574006485.db2.gz JSNKSJKBZSYKCC-JTQLQIEISA-N 1 0 187.352 2.518 10 70 AFIERO Cc1cnccc1C[NH2+][C@H](C)C(C)C 160591579 486976084 /nfs/dbraw/zinc/97/60/84/486976084.db2.gz ZPLIYHNXCNDEGV-LLVKDONJSA-N 1 0 192.306 2.524 10 70 AFIERO Cc1cnccc1C[NH2+][C@@H](C)C(C)C 160591459 486976358 /nfs/dbraw/zinc/97/63/58/486976358.db2.gz ZPLIYHNXCNDEGV-NSHDSACASA-N 1 0 192.306 2.524 10 70 AFIERO CCCC[NH2+]C(C)(CC)CC 217973015 583490128 /nfs/dbraw/zinc/49/01/28/583490128.db2.gz MCEDITUWIMPZDE-UHFFFAOYSA-N 1 0 157.301 2.955 10 70 AFIERO CC[C@H](C)[NH2+]C[C@H]1CC[C@H](C)C1 217837379 490068307 /nfs/dbraw/zinc/06/83/07/490068307.db2.gz CTUKEJUXTFYAMQ-DCAQKATOSA-N 1 0 169.312 2.811 10 70 AFIERO CCOC[C@H](C)[NH2+][C@H]1CCC[C@@H](C)C1 217791167 490068346 /nfs/dbraw/zinc/06/83/46/490068346.db2.gz VOPCQOOJAURSEA-WOPDTQHZSA-N 1 0 199.338 2.580 10 70 AFIERO CC[C@H](C)[NH2+]C[C@@H]1CC[C@H](C)C1 217837227 490068352 /nfs/dbraw/zinc/06/83/52/490068352.db2.gz CTUKEJUXTFYAMQ-GARJFASQSA-N 1 0 169.312 2.811 10 70 AFIERO CCOC[C@H](C)[NH2+][C@@H]1CCC[C@@H](C)C1 217790991 490068619 /nfs/dbraw/zinc/06/86/19/490068619.db2.gz VOPCQOOJAURSEA-GRYCIOLGSA-N 1 0 199.338 2.580 10 70 AFIERO CCc1ccc(C[NH+]2CCCCC2)o1 217910743 490069033 /nfs/dbraw/zinc/06/90/33/490069033.db2.gz DWLZPJNJBBQNPS-UHFFFAOYSA-N 1 0 193.290 2.828 10 70 AFIERO CC(C)C[NH2+]CCC1=CCCC1 218124473 490069059 /nfs/dbraw/zinc/06/90/59/490069059.db2.gz NGQZAZXYCCNNRE-UHFFFAOYSA-N 1 0 167.296 2.732 10 70 AFIERO C[C@@H]1CCC[N@@H+]1CCc1ccccc1 218234824 490070183 /nfs/dbraw/zinc/07/01/83/490070183.db2.gz STDYDEOJIWMEPC-GFCCVEGCSA-N 1 0 189.302 2.713 10 70 AFIERO