smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(-c2cnc(C#N)nc2)cn1 1240295584 764848260 /nfs/dbraw/zinc/84/82/60/764848260.db2.gz GZJXPFSIUDYDIC-UHFFFAOYSA-N 0 0 185.190 0.749 2 30 ACEFRN C[C@@H]1OCCc2c1c[nH]c(=O)c2C=O 100733909 560052824 /nfs/dbraw/zinc/05/28/24/560052824.db2.gz MBYZKNWOAOHALV-RCOVLWMOSA-N 0 0 193.202 0.518 1 30 biogenic,in-vitro ACEFRN C=C[C@@H]1O[C@H]1[C@H]1O[C@@H]1C#CC#CC#CC 95909508 560059665 /nfs/dbraw/zinc/05/96/65/560059665.db2.gz AUFPYJCSAKLTQO-LOWDOPEQSA-N 0 0 198.221 0.737 1 30 biogenic,in-vitro ACEFRN C=C1[C@H]2[C@H](O)C[C@H]([C@H]2O)C1(C)C 95099135 560062625 /nfs/dbraw/zinc/06/26/25/560062625.db2.gz UTHFJTAIHAUTJK-LURQLKTLSA-N 0 0 168.236 0.940 1 30 biogenic,in-vitro ACEFRN C=C1[C@H]2[C@@H](O)C[C@H]([C@H]2O)C1(C)C 95099133 560062656 /nfs/dbraw/zinc/06/26/56/560062656.db2.gz UTHFJTAIHAUTJK-RYPBNFRJSA-N 0 0 168.236 0.940 1 30 biogenic,in-vitro ACEFRN C=C1C(=O)OC[C@@H]2[C@@H](C)C[C@H](O)[C@H]12 38338700 560085979 /nfs/dbraw/zinc/08/59/79/560085979.db2.gz HSPJCHOGDIAXPU-DHJWIAQBSA-N 0 0 182.219 0.733 1 30 biogenic,in-vitro ACEFRN CC1O[C@H](O)CC(=O)C1=O 34538498 560087214 /nfs/dbraw/zinc/08/72/14/560087214.db2.gz WIURKZVZWYELHL-YFKPBYRVSA-N 0 0 144.126 0.084 1 30 biogenic,in-vitro ACEFRN O=C1CCC2=C1NCOC2 33830474 560088905 /nfs/dbraw/zinc/08/89/05/560088905.db2.gz FMRTWLQPHKKGQW-UHFFFAOYSA-N 0 0 139.154 0.181 1 30 biogenic,in-vitro ACEFRN C=C[C@]1(O)CC(NC(=O)OC)=CC1=O 13354609 560214816 /nfs/dbraw/zinc/21/48/16/560214816.db2.gz FLNBQOCZHUWGNK-VIFPVBQESA-N 0 0 197.190 0.116 1 30 in-vitro ACEFRN C=C(CO)[C@H](O)CC/C(C)=C\CO 14592328 571714763 /nfs/dbraw/zinc/71/47/63/571714763.db2.gz KSMRZTSAPKWVGY-DAGBOUIGSA-N 0 0 186.251 0.615 1 30 endogenous,in-man ACEFRN C=C(CO)[C@@H](O)CC/C(C)=C\CO 14592329 571714778 /nfs/dbraw/zinc/71/47/78/571714778.db2.gz KSMRZTSAPKWVGY-NVDWLVSRSA-N 0 0 186.251 0.615 1 30 endogenous,in-man ACEFRN CCS(=O)(=O)OCCF 1570716 571774032 /nfs/dbraw/zinc/77/40/32/571774032.db2.gz YDTGNSAUYSHDAB-UHFFFAOYSA-N 0 0 156.178 0.322 1 30 ACEFRN C=C(C)C(=O)OC[C@](C)(O)C(C)=O 207124781 571875518 /nfs/dbraw/zinc/87/55/18/571875518.db2.gz NFNXUHHOCPTCOZ-VIFPVBQESA-N 0 0 186.207 0.446 1 30 ACEFRN C[S@@](=O)C(C)(C)/C=N/O 33842595 573798253 /nfs/dbraw/zinc/79/82/53/573798253.db2.gz MREKWRXNZRZCQH-DNQSNQRASA-N 0 0 149.215 0.604 1 30 ACEFRN [NH2+]=CNC(CS)C(=O)[O-] 100389295 574418449 /nfs/dbraw/zinc/41/84/49/574418449.db2.gz BTAFRBITZCTANE-UHFFFAOYSA-N 0 0 148.187 0.398 1 30 endogenous,in-vitro ACEFRN C#CC(OC)OC 27737989 166014613 /nfs/dbraw/zinc/01/46/13/166014613.db2.gz OYSKRUJJSNSHLV-UHFFFAOYSA-N 0 0 100.117 0.239 1 30 ACEFRN C#CCN(N)Cc1ccccc1 26651414 166019361 /nfs/dbraw/zinc/01/93/61/166019361.db2.gz FHZQYWSEDKFBLY-UHFFFAOYSA-N 0 0 160.220 0.996 1 30 ACEFRN C#CCNNCCc1ccccc1 26647794 166024480 /nfs/dbraw/zinc/02/44/80/166024480.db2.gz YZWSFMLXYJBZHX-UHFFFAOYSA-N 0 0 174.247 0.957 1 30 ACEFRN C#CCNNCc1ccccc1 26647798 166025195 /nfs/dbraw/zinc/02/51/95/166025195.db2.gz UBHJGMUGSKDVDO-UHFFFAOYSA-N 0 0 160.220 0.914 1 30 ACEFRN C#CCNc1cc(C)nc2nncn12 6742913 166025959 /nfs/dbraw/zinc/02/59/59/166025959.db2.gz PKUCZLZHCNHIFK-UHFFFAOYSA-N 0 0 187.206 0.478 1 30 ACEFRN C#CCO/C=C/C(=O)OC 34596237 166028596 /nfs/dbraw/zinc/02/85/96/166028596.db2.gz DQNPVZKQMRLEII-GQCTYLIASA-N 0 0 140.138 0.323 1 30 ACEFRN C#CC[N+](C)(C)CCCC(=O)[O-] 169308701 166033721 /nfs/dbraw/zinc/03/37/21/166033721.db2.gz SAJWDUCEEDTDAI-UHFFFAOYSA-O 0 0 170.232 0.561 1 30 ACEFRN C#CCn1ccnc1/C=N/O 103253214 166035999 /nfs/dbraw/zinc/03/59/99/166035999.db2.gz PKYYLLPYZNMXIZ-RMKNXTFCSA-N 0 0 149.153 0.324 1 30 ACEFRN C/C(=N\C#N)N(C)C[C@H]1CCOC1 103209801 166054092 /nfs/dbraw/zinc/05/40/92/166054092.db2.gz NGGZUWLLIVCAQB-FJUNDMEASA-N 0 0 181.239 0.854 1 30 ACEFRN C/C(=N\C#N)N(C)C[C@@H]1CCOC1 103209798 166054580 /nfs/dbraw/zinc/05/45/80/166054580.db2.gz NGGZUWLLIVCAQB-OHMLCJAVSA-N 0 0 181.239 0.854 1 30 ACEFRN CC=Nc1ccnc(=O)[nH]1 84711568 166069994 /nfs/dbraw/zinc/06/99/94/166069994.db2.gz QSJNRTCJVPCSHR-FARCUNLSSA-N 0 0 137.142 0.492 1 30 ACEFRN CNC1C(=O)OC(=O)C1Cl 101360916 166072013 /nfs/dbraw/zinc/07/20/13/166072013.db2.gz QEUMPRAGYGFSOB-ORBGIKNASA-N 0 0 163.560 0.372 1 30 ACEFRN CNC1C(=O)OC(=O)C1Cl 101360918 166072532 /nfs/dbraw/zinc/07/25/32/166072532.db2.gz QEUMPRAGYGFSOB-SOKWOWHQSA-N 0 0 163.560 0.372 1 30 ACEFRN C1COC2(CC[C@H]3[C@@H]2C[C@@H]2O[C@@H]23)O1 169352490 166099596 /nfs/dbraw/zinc/09/95/96/166099596.db2.gz LUWWLHOCTRMDGF-XSPKLOCKSA-N 0 0 182.219 0.927 1 30 ACEFRN C=C1C(=O)OC[C@@H]1C 26143726 166142682 /nfs/dbraw/zinc/14/26/82/166142682.db2.gz ZFHFDZCWLKLJPP-BYPYZUCNSA-N 0 0 112.128 0.736 1 30 ACEFRN C=C1C(=O)OC[C@H]1C 29567755 166142975 /nfs/dbraw/zinc/14/29/75/166142975.db2.gz ZFHFDZCWLKLJPP-SCSAIBSYSA-N 0 0 112.128 0.736 1 30 ACEFRN C=C1C(=O)O[C@H]2C(=O)O[C@H](CC)[C@@H]12 3649987 166144293 /nfs/dbraw/zinc/14/42/93/166144293.db2.gz USWKEJMURBWWQX-FSDSQADBSA-N 0 0 182.175 0.420 1 30 ACEFRN C=C1c2c(nc[nH]c2=O)OC1(C)C 103252078 166151095 /nfs/dbraw/zinc/15/10/95/166151095.db2.gz XLRAEFLRSLUQND-UHFFFAOYSA-N 0 0 178.191 0.954 1 30 ACEFRN C=CCN(C)N=O 5698923 166172416 /nfs/dbraw/zinc/17/24/16/166172416.db2.gz OWSNZTOUPZXKPJ-UHFFFAOYSA-N 0 0 100.121 0.786 1 30 ACEFRN C=CCN1C(=O)CS/C1=N\C#N 5290699 166174975 /nfs/dbraw/zinc/17/49/75/166174975.db2.gz ULFLITKEBPCCKJ-CLFYSBASSA-N 0 0 181.220 0.585 1 30 ACEFRN C=CCN1C(=O)S[C@H](N)C1=O 20058569 166175850 /nfs/dbraw/zinc/17/58/50/166175850.db2.gz PEGZOQZWZMUBOX-BYPYZUCNSA-N 0 0 172.209 0.153 1 30 ACEFRN C=CCN1C(=O)S[C@@H](N)C1=O 20058567 166175904 /nfs/dbraw/zinc/17/59/04/166175904.db2.gz PEGZOQZWZMUBOX-SCSAIBSYSA-N 0 0 172.209 0.153 1 30 ACEFRN C=CCN1C[C@@H]2CN=N[C@@]2(C#N)C1 31870681 166179515 /nfs/dbraw/zinc/17/95/15/166179515.db2.gz QFEBIOGXODKQAX-IUCAKERBSA-N 0 0 176.223 0.832 1 30 ACEFRN C=CCN1C[C@H]2CN=N[C@@]2(C#N)C1 31870682 166179655 /nfs/dbraw/zinc/17/96/55/166179655.db2.gz QFEBIOGXODKQAX-BDAKNGLRSA-N 0 0 176.223 0.832 1 30 ACEFRN C=CCOC[n+]1ccn(C)c1/C=N/[O-] 5764935 166196162 /nfs/dbraw/zinc/19/61/62/166196162.db2.gz KKEPOKTYQBCZRG-UHFFFAOYSA-O 0 0 196.230 0.281 1 30 ACEFRN C=CC[n+]1ccccc1/C=N/[O-] 240636 166207246 /nfs/dbraw/zinc/20/72/46/166207246.db2.gz QCIBHTJSNLWOJP-UHFFFAOYSA-O 0 0 163.200 0.968 1 30 ACEFRN C=CCn1ncc2cnc(C)n2c1=O 29413740 166209631 /nfs/dbraw/zinc/20/96/31/166209631.db2.gz LRAXVLHGCPALQO-UHFFFAOYSA-N 0 0 190.206 0.385 1 30 ACEFRN C=CCn1ncc2c(C)ncn2c1=O 29462424 166210461 /nfs/dbraw/zinc/21/04/61/166210461.db2.gz YZGRCHXWYQULKX-UHFFFAOYSA-N 0 0 190.206 0.385 1 30 ACEFRN C=CCn1ncc2cncn2c1=O 29461850 166210603 /nfs/dbraw/zinc/21/06/03/166210603.db2.gz LYPNXLWEZBOIDD-UHFFFAOYSA-N 0 0 176.179 0.077 1 30 ACEFRN C=CCn1ncc(CO)c1C 198732 166210852 /nfs/dbraw/zinc/21/08/52/166210852.db2.gz JNITWVKMBIDGMZ-UHFFFAOYSA-N 0 0 152.197 0.870 1 30 ACEFRN C=CCn1sc(N)c(C#N)c1=N 2475830 166210909 /nfs/dbraw/zinc/21/09/09/166210909.db2.gz IXCLCVNQACRLJV-UHFFFAOYSA-N 0 0 180.236 0.669 1 30 ACEFRN C=C[C@@H]1CN1 34514390 166215298 /nfs/dbraw/zinc/21/52/98/166215298.db2.gz SQRSDAJKJORZLJ-SCSAIBSYSA-N 0 0 69.107 0.144 1 30 in-vitro ACEFRN C=C[C@H](C#N)OC 39275064 166217785 /nfs/dbraw/zinc/21/77/85/166217785.db2.gz HOMWNHKBIKANBM-RXMQYKEDSA-N 0 0 97.117 0.711 1 30 ACEFRN C=Cc1nc(C#N)c(N)o1 1650129 166224100 /nfs/dbraw/zinc/22/41/00/166224100.db2.gz MUCVMTGUEHCCHA-UHFFFAOYSA-N 0 0 135.126 0.771 1 30 ACEFRN CC(=N/N=C(C)/C(C)=N/N)/C(C)=N/N 195516588 166230364 /nfs/dbraw/zinc/23/03/64/166230364.db2.gz HHYHTXIRMGYIGZ-WNNUQOISSA-N 0 0 196.258 0.492 1 30 ACEFRN C=C1C(C(C)=O)C(=O)N(C)[C@@]1(C)O 27314758 166235455 /nfs/dbraw/zinc/23/54/55/166235455.db2.gz UJEVBIZGRYZHHH-VIFPVBQESA-N 0 0 183.207 0.072 1 30 ACEFRN C=C1C(C(C)=O)C(=O)N(C)[C@]1(C)O 27314753 166235573 /nfs/dbraw/zinc/23/55/73/166235573.db2.gz UJEVBIZGRYZHHH-SECBINFHSA-N 0 0 183.207 0.072 1 30 ACEFRN CC(=O)N(C)CC#CCN1CCC1 13820908 166253161 /nfs/dbraw/zinc/25/31/61/166253161.db2.gz WICVDCAIRGWXQM-UHFFFAOYSA-N 0 0 180.251 0.174 1 30 ACEFRN CC(=O)O/N=C/c1ncccc1CO 1629389 166287669 /nfs/dbraw/zinc/28/76/69/166287669.db2.gz PYHQSPDGJVOIIP-VZUCSPMQSA-N 0 0 194.190 0.471 1 30 ACEFRN CC(=O)OCc1nc(C#N)c(N)o1 1647670 166288050 /nfs/dbraw/zinc/28/80/50/166288050.db2.gz MQIYOWQPOLBZJX-UHFFFAOYSA-N 0 0 181.151 0.192 1 30 ACEFRN CC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2 40847113 166293466 /nfs/dbraw/zinc/29/34/66/166293466.db2.gz PZOSJQZCHVKTQJ-ZJUUUORDSA-N 0 0 196.202 0.606 1 30 ACEFRN CC(=O)c1nc(C#N)c(N)o1 1650135 166332541 /nfs/dbraw/zinc/33/25/41/166332541.db2.gz WNNRCIQBYWWHGF-UHFFFAOYSA-N 0 0 151.125 0.331 1 30 ACEFRN CC(C)=NN[C@@H]1NC(=O)CS1 169338771 166422443 /nfs/dbraw/zinc/42/24/43/166422443.db2.gz QNTQIICPKSUVSI-LURJTMIESA-N 0 0 173.241 0.118 1 30 ACEFRN CCOC(=O)C1=CN(C)CCC1=O 61942785 167328621 /nfs/dbraw/zinc/32/86/21/167328621.db2.gz NDNUJZPIJGCGCJ-UHFFFAOYSA-N 0 0 183.207 0.338 3 30 ACEFRN CN1[C@H]2C[C@@H](C#N)[C@@H]1C=CC2=O 15767691 167946878 /nfs/dbraw/zinc/94/68/78/167946878.db2.gz QDBIHSMOIHGMLN-FXQIFTODSA-N 0 0 162.192 0.338 1 30 ACEFRN CNc1cc(N(C)C)nc(C#N)n1 40897877 168064832 /nfs/dbraw/zinc/06/48/32/168064832.db2.gz CIEFSQMMQDXTCM-UHFFFAOYSA-N 0 0 177.211 0.456 1 30 ACEFRN CNc1nc(C#N)nc(N(C)C)c1N 40849103 168071085 /nfs/dbraw/zinc/07/10/85/168071085.db2.gz GRBYZMIFUISEDW-UHFFFAOYSA-N 0 0 192.226 0.038 1 30 ACEFRN CO/N=C(\C#N)C1=CCCN(C)C1 27642129 168075215 /nfs/dbraw/zinc/07/52/15/168075215.db2.gz CBOPDFIRBQHXIG-PKNBQFBNSA-N 0 0 179.223 0.774 1 30 ACEFRN CO/N=C(/C#N)C1=CCCN(C)C1 36288990 168075921 /nfs/dbraw/zinc/07/59/21/168075921.db2.gz CBOPDFIRBQHXIG-LUAWRHEFSA-N 0 0 179.223 0.774 1 30 ACEFRN COC(=O)CCC1(O)C=CC(=O)C=C1 1862796 168085177 /nfs/dbraw/zinc/08/51/77/168085177.db2.gz TUGCOAKZCYEXGP-UHFFFAOYSA-N 0 0 196.202 0.366 1 30 ACEFRN COC(=O)CN1CCS/C1=N/C#N 102957481 168090816 /nfs/dbraw/zinc/09/08/16/168090816.db2.gz JBRAMXSGFYAPQD-VQHVLOKHSA-N 0 0 199.235 0.045 1 30 ACEFRN COC(=O)[C@@]1(C)C(=O)CC[C@@H]1C=O 5812297 168115470 /nfs/dbraw/zinc/11/54/70/168115470.db2.gz XIOJLPUXXPQRTM-HZGVNTEJSA-N 0 0 184.191 0.344 1 30 ACEFRN COC1=C/C(=N\O)C=CC1=O 101201093 168145010 /nfs/dbraw/zinc/14/50/10/168145010.db2.gz XTXLIXJSHSTKNN-YVMONPNESA-N 0 0 153.137 0.486 1 30 ACEFRN COCC1=C(C)C(=O)C=C(OC)C1=O 103205557 168150514 /nfs/dbraw/zinc/15/05/14/168150514.db2.gz DENRMFYMQMGYPD-UHFFFAOYSA-N 0 0 196.202 0.631 1 30 ACEFRN COCC/N=C(/C=N/O)N(C)C 73257761 168150728 /nfs/dbraw/zinc/15/07/28/168150728.db2.gz UBQGJRBCGAHMCA-SOKJVCRVSA-N 0 0 173.216 0.053 1 30 ACEFRN CON(C)C(=O)[C@@H](C)CS 103236584 168200848 /nfs/dbraw/zinc/20/08/48/168200848.db2.gz FNIUOMSPHHPZJI-YFKPBYRVSA-N 0 0 163.242 0.572 1 30 ACEFRN CON(C)C(=O)[C@H](C)CS 103236583 168200987 /nfs/dbraw/zinc/20/09/87/168200987.db2.gz FNIUOMSPHHPZJI-RXMQYKEDSA-N 0 0 163.242 0.572 1 30 ACEFRN CONC(=O)[C@@H](C)CS 103236588 168202076 /nfs/dbraw/zinc/20/20/76/168202076.db2.gz LASCWXKRXCYRFH-BYPYZUCNSA-N 0 0 149.215 0.230 1 30 ACEFRN CONC(=O)[C@H](C)CS 103236586 168202386 /nfs/dbraw/zinc/20/23/86/168202386.db2.gz LASCWXKRXCYRFH-SCSAIBSYSA-N 0 0 149.215 0.230 1 30 ACEFRN C=C1C(C(C)=O)C(=O)N(C)[C@@]1(C)OC 27305665 168211345 /nfs/dbraw/zinc/21/13/45/168211345.db2.gz PJURGHKKSIQELI-JTQLQIEISA-N 0 0 197.234 0.727 1 30 ACEFRN C=C1C(C(C)=O)C(=O)N(C)[C@]1(C)OC 27305660 168221703 /nfs/dbraw/zinc/22/17/03/168221703.db2.gz PJURGHKKSIQELI-SNVBAGLBSA-N 0 0 197.234 0.727 1 30 ACEFRN COc1ccc(/C=N\N)cc1 33850860 168244173 /nfs/dbraw/zinc/24/41/73/168244173.db2.gz YGPAJUBACUQPDB-POHAHGRESA-N 0 0 150.181 0.988 1 30 ACEFRN C[C@@H](C=O)C[C@@H]1C=CC(=O)CO1 27311400 168330828 /nfs/dbraw/zinc/33/08/28/168330828.db2.gz SPZCVZCBURGUIP-APPZFPTMSA-N 0 0 168.192 0.736 1 30 ACEFRN C[C@@H](C=O)C[C@H]1C=CC(=O)CO1 27311389 168331072 /nfs/dbraw/zinc/33/10/72/168331072.db2.gz SPZCVZCBURGUIP-VXNVDRBHSA-N 0 0 168.192 0.736 1 30 ACEFRN C[C@@H](CS)C(=O)Nc1ncc[nH]1 103236609 168353643 /nfs/dbraw/zinc/35/36/43/168353643.db2.gz VFLXTDJZKXBNOV-YFKPBYRVSA-N 0 0 185.252 0.914 1 30 ACEFRN C[C@@H]1C[C@@H]2O[C@@H]2/C=C\[C@H](O)CC(=O)O1 104395598 168471662 /nfs/dbraw/zinc/47/16/62/168471662.db2.gz JCWPVPJYCLLPQL-PHKLUEOISA-N 0 0 198.218 0.396 1 30 ACEFRN C[C@@]12O[C@@H]1[C@@]1(O)CCCC1=CC2=O 12472736 168505392 /nfs/dbraw/zinc/50/53/92/168505392.db2.gz VLNBLDKJEZWHGP-LPEHRKFASA-N 0 0 180.203 0.568 1 30 ACEFRN C[C@]1(O)CC[C@@]2(C#N)CC[C@@H]1[C@@H]2O 5812309 168689726 /nfs/dbraw/zinc/68/97/26/168689726.db2.gz FJSISPNYZHFTCV-XFWSIPNHSA-N 0 0 181.235 0.812 1 30 ACEFRN Cn1cc[n+](CCC#N)c1C=N[O-] 28769011 168697317 /nfs/dbraw/zinc/69/73/17/168697317.db2.gz FSLBEAMEKOKDTN-UHFFFAOYSA-O 0 0 179.203 0.034 1 30 ACEFRN Cn1cc(C=O)cc1/C=C/C(=O)NO 43025722 169037960 /nfs/dbraw/zinc/03/79/60/169037960.db2.gz HNAPFMFAGIZCIF-NSCUHMNNSA-N 0 0 194.190 0.356 1 30 ACEFRN Cn1cc(C=O)cc1CCC(=O)NO 42966755 169038139 /nfs/dbraw/zinc/03/81/39/169038139.db2.gz ZYSKNBDBUVLOJJ-UHFFFAOYSA-N 0 0 196.206 0.276 1 30 ACEFRN Cn1ccc2c1C(=O)NCC/C2=N\O 84740236 169047236 /nfs/dbraw/zinc/04/72/36/169047236.db2.gz RVQBJBPPCFJMMT-YRNVUSSQSA-N 0 0 193.206 0.337 1 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