smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC[C@@H](C#N)c1ccccc1 2005693 342966195 /nfs/dbraw/zinc/96/61/95/342966195.db2.gz SKQMIWWQYUSWFP-LBPRGKRZSA-N 0 3 188.274 2.245 50 30 AEEAHN CN(C)Cc1c[nH]c2ccc(C#N)cc12 2013427 342966550 /nfs/dbraw/zinc/96/65/50/342966550.db2.gz JOPBIDDQPQFQHZ-UHFFFAOYSA-N 0 3 199.257 2.101 50 30 in-vitro AEEAHN CCCNCC#Cc1ccccc1 7262288 343017396 /nfs/dbraw/zinc/01/73/96/343017396.db2.gz YWJIRTMAFSRUID-UHFFFAOYSA-N 0 3 173.259 2.038 50 30 in-vitro AEEAHN Cc1ccc(NC2=NCCC2)cc1 12409080 343030851 /nfs/dbraw/zinc/03/08/51/343030851.db2.gz UOZLVCYDFBDVPF-UHFFFAOYSA-N 0 3 174.247 2.408 50 30 AEEAHN N#CCCCNCc1ccccc1 20038322 343066214 /nfs/dbraw/zinc/06/62/14/343066214.db2.gz NZJWITSLFKTATC-UHFFFAOYSA-N 0 3 174.247 2.080 50 30 in-vitro AEEAHN CN(C)/C=C/C1=CC(=O)CC(C)(C)C1 52508076 343306253 /nfs/dbraw/zinc/30/62/53/343306253.db2.gz CAVLQMAASSCIQS-AATRIKPKSA-N 0 3 193.290 2.377 50 30 AEEAHN C#CCN(C)[C@@H]1CCc2ccccc21 53275068 166017481 /nfs/dbraw/zinc/01/74/81/166017481.db2.gz CSVGVHNFFZWQJU-CYBMUJFWSA-N 0 3 185.270 2.239 50 30 in-vivo AEEAHN C#CCN(C)[C@H](C)Cc1ccccc1 19632633 166018320 /nfs/dbraw/zinc/01/83/20/166018320.db2.gz MEZLKOACVSPNER-GFCCVEGCSA-N 0 3 187.286 2.183 50 30 fda AEEAHN C#CCN(C)[C@H]1CCc2ccccc21 53275070 166018854 /nfs/dbraw/zinc/01/88/54/166018854.db2.gz CSVGVHNFFZWQJU-ZDUSSCGKSA-N 0 3 185.270 2.239 50 30 AEEAHN C#CCN(C)[C@@H](C)Cc1ccccc1 22056030 166019071 /nfs/dbraw/zinc/01/90/71/166019071.db2.gz MEZLKOACVSPNER-LBPRGKRZSA-N 0 3 187.286 2.183 50 30 fda AEEAHN C#CCN[C@@H](C)c1ccc(F)cc1 19875489 166025131 /nfs/dbraw/zinc/02/51/31/166025131.db2.gz QBMZUISMZZRMGB-VIFPVBQESA-N 0 3 177.222 2.110 50 30 AEEAHN C#CCN[C@H]1CCCc2ccccc21 96300823 166026055 /nfs/dbraw/zinc/02/60/55/166026055.db2.gz KAKOSJKZQFWHRT-ZDUSSCGKSA-N 0 3 185.270 2.287 50 30 in-vitro AEEAHN C#CCN[C@@H]1CCCc2ccccc21 96300822 166026515 /nfs/dbraw/zinc/02/65/15/166026515.db2.gz KAKOSJKZQFWHRT-CYBMUJFWSA-N 0 3 185.270 2.287 50 30 in-vitro AEEAHN C#CCN[C@H](C)c1ccc(F)cc1 19875488 166027331 /nfs/dbraw/zinc/02/73/31/166027331.db2.gz QBMZUISMZZRMGB-SECBINFHSA-N 0 3 177.222 2.110 50 30 AEEAHN C(#Cc1ccccc1)CN1CCCC1 2325234 166044386 /nfs/dbraw/zinc/04/43/86/166044386.db2.gz RMUXFGSBUMKISW-UHFFFAOYSA-N 0 3 185.270 2.134 50 30 AEEAHN C/C(=N\CCN(C)C)c1ccccc1 196311288 166053627 /nfs/dbraw/zinc/05/36/27/166053627.db2.gz FEDBJQZENFBFEG-ACCUITESSA-N 0 3 190.290 2.057 50 30 AEEAHN C/N=C/c1ccc(Cl)cc1 34621738 166071504 /nfs/dbraw/zinc/07/15/04/166071504.db2.gz MVKUBKNVOVQEAV-UXBLZVDNSA-N 0 3 153.612 2.389 50 30 in-vitro AEEAHN CN=CNc1ccc(C)cc1C 1585475 166073058 /nfs/dbraw/zinc/07/30/58/166073058.db2.gz JIIOLEGNERQDIP-UHFFFAOYSA-N 0 3 162.236 2.373 50 30 in-vitro AEEAHN C=C(C)CN(CC)Cc1ccncc1 766459 166120295 /nfs/dbraw/zinc/12/02/95/166120295.db2.gz RRGBLLDFXGDFTQ-UHFFFAOYSA-N 0 3 190.290 2.480 50 30 AEEAHN C=C(C)CNCc1ccccc1 6303861 166124096 /nfs/dbraw/zinc/12/40/96/166124096.db2.gz NDKYBYPWDCWAOD-UHFFFAOYSA-N 0 3 161.248 2.352 50 30 in-vitro AEEAHN C=C(Cl)CNC(C)(C)C 57898381 166135698 /nfs/dbraw/zinc/13/56/98/166135698.db2.gz FIUOOQWEGAFTEG-UHFFFAOYSA-N 0 3 147.649 2.127 50 30 AEEAHN C=C1CCN(Cc2ccccc2)C1 38312357 166147013 /nfs/dbraw/zinc/14/70/13/166147013.db2.gz ZTEUQSJVOGPSJP-UHFFFAOYSA-N 0 3 173.259 2.449 50 30 in-vitro AEEAHN C=CCN(C)Cc1ccccc1 3080598 166171867 /nfs/dbraw/zinc/17/18/67/166171867.db2.gz DZRKBPWATCKLKY-UHFFFAOYSA-N 0 3 161.248 2.304 50 30 AEEAHN C=CCNC/C=C/c1ccccc1 6855823 166185173 /nfs/dbraw/zinc/18/51/73/166185173.db2.gz MPYILWXWVRMLOH-RMKNXTFCSA-N 0 3 173.259 2.475 50 30 in-vitro AEEAHN C=CCNCc1ccc(OCC)cc1 8324068 166186716 /nfs/dbraw/zinc/18/67/16/166186716.db2.gz QSPQYVFGEBMVQQ-UHFFFAOYSA-N 0 3 191.274 2.361 50 30 in-vitro AEEAHN C=CCNCc1ccc(C)s1 8551021 166187019 /nfs/dbraw/zinc/18/70/19/166187019.db2.gz PRNNQJGGDNDFLP-UHFFFAOYSA-N 0 3 167.277 2.332 50 30 AEEAHN C=CCNCc1cccc(F)c1 19875729 166187397 /nfs/dbraw/zinc/18/73/97/166187397.db2.gz YCSVRIREXKOTFP-UHFFFAOYSA-N 0 3 165.211 2.101 50 30 AEEAHN C=CCNCc1ccc(F)cc1 6855873 166187761 /nfs/dbraw/zinc/18/77/61/166187761.db2.gz PEGGUJZMVWZOLD-UHFFFAOYSA-N 0 3 165.211 2.101 50 30 AEEAHN C=CCNCc1cccc(OCC)c1 8325206 166188061 /nfs/dbraw/zinc/18/80/61/166188061.db2.gz BBRAQQGHNHYVAI-UHFFFAOYSA-N 0 3 191.274 2.361 50 30 in-vitro AEEAHN C=CCNCc1ccc(C)cc1 8550081 166188237 /nfs/dbraw/zinc/18/82/37/166188237.db2.gz PRUULPKRGUFODM-UHFFFAOYSA-N 0 3 161.248 2.271 50 30 AEEAHN C=CCNCc1ccsc1 6855953 166189228 /nfs/dbraw/zinc/18/92/28/166189228.db2.gz JWNAGJXSWZTSAV-UHFFFAOYSA-N 0 3 153.250 2.024 50 30 in-vitro AEEAHN C=CCNCc1sccc1C 2526623 166189507 /nfs/dbraw/zinc/18/95/07/166189507.db2.gz PKJPHPJXQXRBTL-UHFFFAOYSA-N 0 3 167.277 2.332 50 30 AEEAHN C=CCNCc1ccccc1C 16362695 166189661 /nfs/dbraw/zinc/18/96/61/166189661.db2.gz RRLCEGMVQMHCDV-UHFFFAOYSA-N 0 3 161.248 2.271 50 30 AEEAHN C=CCNCc1cccs1 3440662 166189821 /nfs/dbraw/zinc/18/98/21/166189821.db2.gz GMUZUSDRGMOZHQ-UHFFFAOYSA-N 0 3 153.250 2.024 50 30 in-vitro AEEAHN C=CCNCc1ccccc1OCC 8325586 166191043 /nfs/dbraw/zinc/19/10/43/166191043.db2.gz HGOZAYLMJWJOTL-UHFFFAOYSA-N 0 3 191.274 2.361 50 30 in-vitro AEEAHN C=CCN[C@@H]1CCc2ccccc21 16051424 166191163 /nfs/dbraw/zinc/19/11/63/166191163.db2.gz RPAZWTZFMPXUKS-GFCCVEGCSA-N 0 3 173.259 2.450 50 30 in-vitro AEEAHN C=CCN[C@H]1CCc2ccccc21 16051425 166193292 /nfs/dbraw/zinc/19/32/92/166193292.db2.gz RPAZWTZFMPXUKS-LBPRGKRZSA-N 0 3 173.259 2.450 50 30 in-vitro AEEAHN C=CCOc1ccccc1[C@H](C)N 37697649 166197213 /nfs/dbraw/zinc/19/72/13/166197213.db2.gz RMJYCMDUAJKNKH-VIFPVBQESA-N 0 3 177.247 2.271 50 30 in-vitro AEEAHN C=CCOc1ccc(CN)c(Cl)c1 66325701 166197306 /nfs/dbraw/zinc/19/73/06/166197306.db2.gz DRUZUVALYDATJK-UHFFFAOYSA-N 0 3 197.665 2.364 50 30 AEEAHN C=CCOc1ccccc1[C@@H](C)N 37697650 166197407 /nfs/dbraw/zinc/19/74/07/166197407.db2.gz RMJYCMDUAJKNKH-SECBINFHSA-N 0 3 177.247 2.271 50 30 in-vitro AEEAHN C=CCOc1ccccc1CNCC 16681761 166197459 /nfs/dbraw/zinc/19/74/59/166197459.db2.gz LZCOKEQOUABIRT-UHFFFAOYSA-N 0 3 191.274 2.361 50 30 in-vitro AEEAHN CC(N)=C(C#N)N=Nc1ccccc1 18153789 166231607 /nfs/dbraw/zinc/23/16/07/166231607.db2.gz ODNJSVMUVGXTFY-CGVOGLKSSA-N 0 3 186.218 2.018 50 30 AEEAHN CC(=O)N1C=Cc2ccccc2C1C#N 1718720 166256980 /nfs/dbraw/zinc/25/69/80/166256980.db2.gz CJWDCOSZJPAVOA-LBPRGKRZSA-N 0 3 198.225 2.084 50 30 AEEAHN CC(=O)N1C=Cc2ccccc2C1C#N 2164688 166257678 /nfs/dbraw/zinc/25/76/78/166257678.db2.gz CJWDCOSZJPAVOA-GFCCVEGCSA-N 0 3 198.225 2.084 50 30 AEEAHN CC(C)(C)NCC#Cc1ccccc1 6882467 166361855 /nfs/dbraw/zinc/36/18/55/166361855.db2.gz TXVWAFWRJIHFKG-UHFFFAOYSA-N 0 3 187.286 2.426 50 30 in-vitro AEEAHN CC(C)=NOCCN1CCCCCC1 45028127 166422473 /nfs/dbraw/zinc/42/24/73/166422473.db2.gz KIBUWSQXKPQFND-UHFFFAOYSA-N 0 3 198.310 2.275 50 30 AEEAHN COc1ccc(NC2=NCCC2)cc1 12409429 168244898 /nfs/dbraw/zinc/24/48/98/168244898.db2.gz RDFUJNHLBXTOIA-UHFFFAOYSA-N 0 3 190.246 2.109 50 30 AEEAHN CC(C#N)C(=O)c1ccsc1 34975795 168318954 /nfs/dbraw/zinc/31/89/54/168318954.db2.gz XEMNBVRYBCEAHU-LURJTMIESA-N 0 3 165.217 2.090 50 30 AEEAHN Fc1ccc(NC2=NCCC2)cc1 3327361 169082226 /nfs/dbraw/zinc/08/22/26/169082226.db2.gz OHBJHSBVTSYECA-UHFFFAOYSA-N 0 3 178.210 2.239 50 30 AEEAHN Fc1cccc(NC2=NCCC2)c1 2649281 169085548 /nfs/dbraw/zinc/08/55/48/169085548.db2.gz CNURSGCQSGRWSG-UHFFFAOYSA-N 0 3 178.210 2.239 50 30 AEEAHN N#CC(C=O)c1ccc2ccccc2n1 12564882 169109508 /nfs/dbraw/zinc/10/95/08/169109508.db2.gz ANPAGXDLDPAMBS-SNVBAGLBSA-N 0 3 196.209 2.041 50 30 AEEAHN N#Cc1ccc(-c2cnccc2N)cc1 91365847 169119564 /nfs/dbraw/zinc/11/95/64/169119564.db2.gz LMXKFBBQTCXHDY-UHFFFAOYSA-N 0 3 195.225 2.202 50 30 in-vitro AEEAHN N#Cc1ccc(CN2CCCC2)cc1 4207291 169121662 /nfs/dbraw/zinc/12/16/62/169121662.db2.gz CURIZTVQZBYWBR-UHFFFAOYSA-N 0 3 186.258 2.154 50 30 AEEAHN N#Cc1cccc(CN2CCCC2)c1 19518460 169125087 /nfs/dbraw/zinc/12/50/87/169125087.db2.gz AAVUHDFNXPJROH-UHFFFAOYSA-N 0 3 186.258 2.154 50 30 in-vitro AEEAHN NCC#Cc1cccc(C(F)(F)F)c1 8983647 169173313 /nfs/dbraw/zinc/17/33/13/169173313.db2.gz DSWJTEWSTNBRHW-UHFFFAOYSA-N 0 3 199.175 2.016 50 30 AEEAHN NCC#Cc1ccc(C(F)(F)F)cc1 37470981 169173644 /nfs/dbraw/zinc/17/36/44/169173644.db2.gz JXEMKSBRONNHEI-UHFFFAOYSA-N 0 3 199.175 2.016 50 30 in-vitro AEEAHN C=C(Br)CNCCCC 2017517 171003728 /nfs/dbraw/zinc/00/37/28/171003728.db2.gz RMUNFLYJZZIBJK-UHFFFAOYSA-N 0 3 192.100 2.285 50 30 AEEAHN O=[N+]=C=c1ccc(=C=N[O-])cc1 6130077 171019975 /nfs/dbraw/zinc/01/99/75/171019975.db2.gz JRVRIUGIFUNROE-UHFFFAOYSA-N 0 3 160.132 2.044 50 30 AEEAHN CCC/N=C/c1ccc(O)cc1 13123005 171026484 /nfs/dbraw/zinc/02/64/84/171026484.db2.gz ZGWLQZGCQPBEIZ-DHZHZOJOSA-N 0 3 163.220 2.221 50 30 AEEAHN N#CCCNCCC1=CCCCC1 19736913 171035703 /nfs/dbraw/zinc/03/57/03/171035703.db2.gz UAWLOZLTXUSUHC-UHFFFAOYSA-N 0 3 178.279 2.380 50 30 AEEAHN C=C(C)C#CCN1CCCCC1 19932717 171036950 /nfs/dbraw/zinc/03/69/50/171036950.db2.gz RBVXJKOFMBSDJR-UHFFFAOYSA-N 0 3 163.264 2.052 50 30 AEEAHN N#C[C@H](c1ccccc1)[C@H]1CCCN1 72266376 171110668 /nfs/dbraw/zinc/11/06/68/171110668.db2.gz BUCKQFGUNZIRTE-VXGBXAGGSA-N 0 3 186.258 2.046 50 30 AEEAHN N#C[C@H](c1ccccc1)[C@@H]1CCCN1 72266374 171110968 /nfs/dbraw/zinc/11/09/68/171110968.db2.gz BUCKQFGUNZIRTE-NEPJUHHUSA-N 0 3 186.258 2.046 50 30 AEEAHN N#C[C@@H](c1ccccc1)[C@@H]1CCCN1 72266375 171111068 /nfs/dbraw/zinc/11/10/68/171111068.db2.gz BUCKQFGUNZIRTE-RYUDHWBXSA-N 0 3 186.258 2.046 50 30 AEEAHN N#C[C@@H](c1ccccc1)[C@H]1CCCN1 72266377 171111183 /nfs/dbraw/zinc/11/11/83/171111183.db2.gz BUCKQFGUNZIRTE-NWDGAFQWSA-N 0 3 186.258 2.046 50 30 AEEAHN N#CC(C=O)c1ccc2ccccc2n1 12564884 171167038 /nfs/dbraw/zinc/16/70/38/171167038.db2.gz ANPAGXDLDPAMBS-JTQLQIEISA-N 0 3 196.209 2.041 50 30 AEEAHN CCN(CC)CC#Cc1ccccc1 1241856 171206540 /nfs/dbraw/zinc/20/65/40/171206540.db2.gz NGTMXVYXKKHDPO-UHFFFAOYSA-N 0 3 187.286 2.380 50 30 in-vitro AEEAHN CC(C)=CC(=O)CCN1CCCCC1 3211222 171221125 /nfs/dbraw/zinc/22/11/25/171221125.db2.gz ZKCXLZNBCBLCRS-UHFFFAOYSA-N 0 3 195.306 2.398 50 30 AEEAHN CC(C)=CCC/C(C)=N/n1cnnc1 5447504 207351334 /nfs/dbraw/zinc/35/13/34/207351334.db2.gz NMEJWDPVMOKHEF-JLHYYAGUSA-N 0 3 192.266 2.249 50 30 AEEAHN CN(C)CC[C@H](C#N)c1ccccc1 1593275 342950095 /nfs/dbraw/zinc/95/00/95/342950095.db2.gz SKQMIWWQYUSWFP-GFCCVEGCSA-N 0 3 188.274 2.245 50 30 AEEAHN CCCCCCCNCCC#N 1672184 342956376 /nfs/dbraw/zinc/95/63/76/342956376.db2.gz HXNAJGRYFVSWFS-UHFFFAOYSA-N 0 3 168.284 2.460 50 30 AEEAHN CCCCCCNCCC#N 2528070 342974720 /nfs/dbraw/zinc/97/47/20/342974720.db2.gz IBFRLHYBIOCBTE-UHFFFAOYSA-N 0 3 154.257 2.070 50 30 in-vitro AEEAHN CN(CCS)Cc1ccccc1 5007903 342997712 /nfs/dbraw/zinc/99/77/12/342997712.db2.gz YKLKAPXRGFLJFK-UHFFFAOYSA-N 0 3 181.304 2.048 50 30 in-vitro AEEAHN CCCCNCC#Cc1ccccc1 7261606 343017057 /nfs/dbraw/zinc/01/70/57/343017057.db2.gz QCRZVGPSRJGAFN-UHFFFAOYSA-N 0 3 187.286 2.428 50 30 AEEAHN CC[C@H](C)NCC#Cc1ccccc1 8326604 343018265 /nfs/dbraw/zinc/01/82/65/343018265.db2.gz MESKFQRMVQNQKD-LBPRGKRZSA-N 0 3 187.286 2.426 50 30 AEEAHN CC(C#N)C(=O)c1ccsc1 34975797 343126709 /nfs/dbraw/zinc/12/67/09/343126709.db2.gz XEMNBVRYBCEAHU-ZCFIWIBFSA-N 0 3 165.217 2.090 50 30 AEEAHN CN(C)Cc1c[nH]c2cccc(C#N)c12 35635652 343134969 /nfs/dbraw/zinc/13/49/69/343134969.db2.gz JYFDGWJTTRDEMP-UHFFFAOYSA-N 0 3 199.257 2.101 50 30 AEEAHN CN(C)Cc1c[nH]c2cc(C#N)ccc12 35635662 343135234 /nfs/dbraw/zinc/13/52/34/343135234.db2.gz UXNMECUBRWPBNA-UHFFFAOYSA-N 0 3 199.257 2.101 50 30 AEEAHN C/N=C/[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 43204107 343250450 /nfs/dbraw/zinc/25/04/50/343250450.db2.gz KAKIQCUKNLFWTN-LYXBWHCASA-N 0 3 195.306 2.120 50 30 AEEAHN CCC(CC)(CC)NCCC#N 83388145 343619162 /nfs/dbraw/zinc/61/91/62/343619162.db2.gz ZDAJWDZEBVYYPU-UHFFFAOYSA-N 0 3 168.284 2.458 50 30 AEEAHN CC/N=C/c1ccc(OC)cc1 85667185 343646282 /nfs/dbraw/zinc/64/62/82/343646282.db2.gz DCJSLGAOLYOQBB-DHZHZOJOSA-N 0 3 163.220 2.134 50 30 AEEAHN CCCC(C)(C)NCCC#N 96026974 343692782 /nfs/dbraw/zinc/69/27/82/343692782.db2.gz IICSDKXOYJDVKO-UHFFFAOYSA-N 0 3 154.257 2.068 50 30 AEEAHN CCC(C)(CC)NCCC#N 96026973 343692886 /nfs/dbraw/zinc/69/28/86/343692886.db2.gz OLXACGZHJOVTBD-UHFFFAOYSA-N 0 3 154.257 2.068 50 30 AEEAHN CN(C)C(C)(C)C#Cc1ccccc1 96194499 343694844 /nfs/dbraw/zinc/69/48/44/343694844.db2.gz UGJDKTSAWKSCSO-UHFFFAOYSA-N 0 3 187.286 2.378 50 30 AEEAHN C/N=C/[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 137418405 343985444 /nfs/dbraw/zinc/98/54/44/343985444.db2.gz KAKIQCUKNLFWTN-WEOKFVINSA-N 0 3 195.306 2.120 50 30 AEEAHN C/N=C/[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C 137418524 343985491 /nfs/dbraw/zinc/98/54/91/343985491.db2.gz KAKIQCUKNLFWTN-YCCRNZITSA-N 0 3 195.306 2.120 50 30 AEEAHN C/N=C/[C@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C 137418483 343985529 /nfs/dbraw/zinc/98/55/29/343985529.db2.gz KAKIQCUKNLFWTN-HQRWXCMSSA-N 0 3 195.306 2.120 50 30 AEEAHN CC[C@H](C)N[C@@H]1CCC[C@H]1C#N 251377577 344853252 /nfs/dbraw/zinc/85/32/52/344853252.db2.gz SHCVLJNLUYMWHU-LPEHRKFASA-N 0 3 166.268 2.067 50 30 AEEAHN CC[C@H](C)N[C@H]1CCC[C@H]1C#N 251377575 344853289 /nfs/dbraw/zinc/85/32/89/344853289.db2.gz SHCVLJNLUYMWHU-GUBZILKMSA-N 0 3 166.268 2.067 50 30 AEEAHN C=CCCN(C)Cc1ccco1 388382013 346550850 /nfs/dbraw/zinc/55/08/50/346550850.db2.gz RIZGKRVMQWGVGP-UHFFFAOYSA-N 0 3 165.236 2.288 50 30 AEEAHN CC[C@@H](C)NCC#Cc1ccccc1 8325853 351356339 /nfs/dbraw/zinc/35/63/39/351356339.db2.gz MESKFQRMVQNQKD-GFCCVEGCSA-N 0 3 187.286 2.426 50 30 AEEAHN