smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] 100054060 574417233 /nfs/dbraw/zinc/41/72/33/574417233.db2.gz IAJILQKETJEXLJ-SKNVOMKLSA-N -1 0 194.139 -3.287 50 30 endogenous,in-vitro AAEARM C#CC(=O)NCC(=O)[O-] 19483606 166010912 /nfs/dbraw/zinc/01/09/12/166010912.db2.gz NIEHWHFNJMQUMR-UHFFFAOYSA-N -1 0 127.099 -1.180 50 30 AAEARM C#CCNC=C1C(=O)[N-]C(=O)NC1=O 6904092 166022652 /nfs/dbraw/zinc/02/26/52/166022652.db2.gz JHQARMBTZZIYCE-UHFFFAOYSA-N -1 0 193.162 -1.541 50 30 AAEARM CC(=NNC(N)=N[N+](=O)[O-])C(=O)[O-] 19817592 166051906 /nfs/dbraw/zinc/05/19/06/166051906.db2.gz ZYEAIFKKQXLETK-KXFIGUGUSA-N -1 0 189.131 -1.457 50 30 AAEARM COC(=O)/C(N)=N/[O-] 104586049 168076357 /nfs/dbraw/zinc/07/63/57/168076357.db2.gz MCOACEFOXULRHU-UHFFFAOYSA-N -1 0 118.092 -1.094 50 30 AAEARM COn1cc(C#N)c(=O)[n-]c1=O 3883339 168290758 /nfs/dbraw/zinc/29/07/58/168290758.db2.gz NUJFTDOPGHANAZ-UHFFFAOYSA-N -1 0 167.124 -1.533 50 30 AAEARM CS(=O)([O-])=NC(N)=O 26481651 168291229 /nfs/dbraw/zinc/29/12/29/168291229.db2.gz BLPITTLHXKDNPJ-UHFFFAOYSA-N -1 0 138.148 -1.181 50 30 AAEARM CS(=O)(=O)[N-]C(=O)CN 34211581 168292067 /nfs/dbraw/zinc/29/20/67/168292067.db2.gz JHHMBLLZSIOSSU-UHFFFAOYSA-N -1 0 152.175 -1.139 50 30 AAEARM C[C@@H](O)Cn1cc(C#N)c(=O)[n-]c1=O 481096 168397083 /nfs/dbraw/zinc/39/70/83/168397083.db2.gz DGKNHPJVEFCJQW-RXMQYKEDSA-N -1 0 195.178 -1.211 50 30 AAEARM Cn1cc(C#N)c(=O)[n-]c1=O 3883333 169035903 /nfs/dbraw/zinc/03/59/03/169035903.db2.gz YTJSNMJWGAJURT-UHFFFAOYSA-N -1 0 151.125 -1.055 50 30 in-vitro AAEARM N#CCn1cc(C#N)c(=O)[n-]c1=O 1397128 169105741 /nfs/dbraw/zinc/10/57/41/169105741.db2.gz FUGBVISVNILEAV-UHFFFAOYSA-N -1 0 176.135 -1.068 50 30 AAEARM N#Cc1c(OCCO)nc(N)[n-]c1=O 2555679 169115052 /nfs/dbraw/zinc/11/50/52/169115052.db2.gz LMRYNJIHZGCSKD-UHFFFAOYSA-N -1 0 196.166 -1.405 50 30 AAEARM N#Cc1cn(CCO)c(=O)[n-]c1=O 1397124 169128329 /nfs/dbraw/zinc/12/83/29/169128329.db2.gz BDWWKLPBKZASIC-UHFFFAOYSA-N -1 0 181.151 -1.599 50 30 in-vitro AAEARM N/C(=N\[O-])c1c(N)no[n+]1[O-] 4889229 169132603 /nfs/dbraw/zinc/13/26/03/169132603.db2.gz STMWTKVSJZFRQY-UHFFFAOYSA-N -1 0 159.105 -2.015 50 30 AAEARM N/C(=N\O)c1nc[nH]n1 22146424 169132845 /nfs/dbraw/zinc/13/28/45/169132845.db2.gz ALFFOBPDOUXMBA-UHFFFAOYSA-N -1 0 127.107 -1.101 50 30 AAEARM N/C(CC(=O)NO)=N\O 44551486 169133348 /nfs/dbraw/zinc/13/33/48/169133348.db2.gz KJLHDYYDHSKUPX-UHFFFAOYSA-N -1 0 133.107 -1.372 50 30 AAEARM NC([O-])=[NH+]NN=Nc1nn[n-]n1 4805080 169133730 /nfs/dbraw/zinc/13/37/30/169133730.db2.gz GMXJSAGJESBPAQ-UHFFFAOYSA-N -1 0 171.124 -1.234 50 30 AAEARM N/N=C(\N)c1nonc1/C(N)=N/[O-] 6657992 169135066 /nfs/dbraw/zinc/13/50/66/169135066.db2.gz ACHCMRLDVTXWSR-UHFFFAOYSA-N -1 0 185.147 -2.257 50 30 AAEARM NC(=N[N+](=O)[O-])NN=CC(=O)[O-] 4905816 169141730 /nfs/dbraw/zinc/14/17/30/169141730.db2.gz LPNFCWOBFPSPKN-ORCRQEGFSA-N -1 0 175.104 -1.638 50 30 AAEARM NC(=N\O)/C(=N\[O-])c1nonc1N 100420492 169145809 /nfs/dbraw/zinc/14/58/09/169145809.db2.gz NYMILQMQRBIEKM-XFSBKJJWSA-N -1 0 186.131 -1.424 50 30 AAEARM NC(=O)C(=N[O-])C(N)=O 1841944 169146619 /nfs/dbraw/zinc/14/66/19/169146619.db2.gz NIGAUKVBFJZEHV-UHFFFAOYSA-N -1 0 131.091 -2.213 50 30 AAEARM NOS(=O)(=O)[O-] 238808876 169241080 /nfs/dbraw/zinc/24/10/80/169241080.db2.gz DQPBABKTKYNPMH-UHFFFAOYSA-N -1 0 113.094 -1.321 50 30 AAEARM Nc1nonc1C1=N[S@@](=O)O[N-]1 4320865 169311656 /nfs/dbraw/zinc/31/16/56/169311656.db2.gz JIXLEBNTYXRJDO-GFCCVEGCSA-N -1 0 189.156 -1.488 50 30 AAEARM Nc1nonc1C1=N[S@](=O)O[N-]1 4320864 169311964 /nfs/dbraw/zinc/31/19/64/169311964.db2.gz JIXLEBNTYXRJDO-LBPRGKRZSA-N -1 0 189.156 -1.488 50 30 AAEARM O=C(C[P@@](=O)([O-])O)NO 5828202 169321903 /nfs/dbraw/zinc/32/19/03/169321903.db2.gz LDKRAXXVBWHMRH-UHFFFAOYSA-N -1 0 155.046 -1.331 50 30 in-vivo AAEARM O=C([O-])C1CC(=O)C(O)C(=O)C1 100018238 169335507 /nfs/dbraw/zinc/33/55/07/169335507.db2.gz SLWWJZMPHJJOPH-PHDIDXHHSA-N -1 0 172.136 -1.308 50 30 in-vivo,metabolite AAEARM O=C1[N-]C(=S)NC(=O)C1=NO 100163930 169385007 /nfs/dbraw/zinc/38/50/07/169385007.db2.gz HFRSQLJTGMVFDH-UHFFFAOYSA-N -1 0 173.153 -1.653 50 30 AAEARM [O-]/N=C/[C@H](O)[C@H](O)[C@H](O)CO 150152156 169432028 /nfs/dbraw/zinc/43/20/28/169432028.db2.gz OKDOWAAKOUUJPX-DFRGRMIZSA-N -1 0 165.145 -2.479 50 30 AAEARM NC(=S)N/N=C/C(=O)[O-] 5010420 171014876 /nfs/dbraw/zinc/01/48/76/171014876.db2.gz LBPGMKDNBOKEEF-ORCRQEGFSA-N -1 0 147.159 -1.110 50 30 AAEARM N#C/C(=N\[O-])C(N)=O 5494286 171017703 /nfs/dbraw/zinc/01/77/03/171017703.db2.gz CAFXGFHPOQBGJP-QHHAFSJGSA-N -1 0 113.076 -1.175 50 30 AAEARM N#C/C(=N/[O-])C(N)=O 12338542 171024857 /nfs/dbraw/zinc/02/48/57/171024857.db2.gz CAFXGFHPOQBGJP-KXFIGUGUSA-N -1 0 113.076 -1.175 50 30 AAEARM Cn1c([O-])c(C=O)c(=O)n(C)c1=O 100001573 171143143 /nfs/dbraw/zinc/14/31/43/171143143.db2.gz NADASDWWUUDZFH-UHFFFAOYSA-N -1 0 184.151 -1.148 50 30 AAEARM O=c1[nH]cnc([O-])c1[N+](=O)[O-] 4262373 171161589 /nfs/dbraw/zinc/16/15/89/171161589.db2.gz OGNJUDFNDMPDSL-UHFFFAOYSA-N -1 0 157.085 -1.684 50 30 AAEARM N#CC(=N[O-])C(N)=O 242437457 171187288 /nfs/dbraw/zinc/18/72/88/171187288.db2.gz CAFXGFHPOQBGJP-UHFFFAOYSA-N -1 0 113.076 -1.175 50 30 AAEARM N#Cc1n[n-]c2ncnn2c1=O 100025378 171197472 /nfs/dbraw/zinc/19/74/72/171197472.db2.gz XPKQGRFFRKERGI-UHFFFAOYSA-N -1 0 162.112 -1.316 50 30 AAEARM O=c1[n-]c(=O)n(CCS)c(=O)[nH]1 32158350 325598379 /nfs/dbraw/zinc/59/83/79/325598379.db2.gz LSUQRWQGUVIUMU-UHFFFAOYSA-N -1 0 189.196 -1.845 50 30 AAEARM [O-]/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO 216300437 325627927 /nfs/dbraw/zinc/62/79/27/325627927.db2.gz FQDOAQMGAIINEJ-JOQABANASA-N -1 0 195.171 -3.118 50 30 in-vitro AAEARM [O-]/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 216300490 325627935 /nfs/dbraw/zinc/62/79/35/325627935.db2.gz FQDOAQMGAIINEJ-QDVBCBRHSA-N -1 0 195.171 -3.118 50 30 in-vitro AAEARM C#CCn1c(=O)[n-][nH]c1=O 230390533 325630942 /nfs/dbraw/zinc/63/09/42/325630942.db2.gz FGDQXECEPUYKRC-UHFFFAOYSA-N -1 0 139.114 -1.502 50 30 AAEARM C[C@H](O)Cn1cc(C#N)c(=O)[n-]c1=O 481095 342939723 /nfs/dbraw/zinc/93/97/23/342939723.db2.gz DGKNHPJVEFCJQW-YFKPBYRVSA-N -1 0 195.178 -1.211 50 30 AAEARM Cc1c(C#N)c(=O)[n-]c(=O)n1CCO 1699234 342960093 /nfs/dbraw/zinc/96/00/93/342960093.db2.gz MLWHLVRGPVKTEC-UHFFFAOYSA-N -1 0 195.178 -1.291 50 30 AAEARM Cn1c([O-])c(C#N)c(=O)n(C)c1=O 80325323 343591195 /nfs/dbraw/zinc/59/11/95/343591195.db2.gz NZQMGYLYCACSTF-UHFFFAOYSA-N -1 0 181.151 -1.339 50 30 AAEARM [O-]/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO 4691986 351332324 /nfs/dbraw/zinc/33/23/24/351332324.db2.gz FQDOAQMGAIINEJ-FOYNPRFDSA-N -1 0 195.171 -3.118 50 30 in-vitro AAEARM [O-]/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 14586596 351374053 /nfs/dbraw/zinc/37/40/53/351374053.db2.gz FQDOAQMGAIINEJ-DGCNADRTSA-N -1 0 195.171 -3.118 50 30 in-vitro AAEARM O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-] 100004705 351686363 /nfs/dbraw/zinc/68/63/63/351686363.db2.gz IAJILQKETJEXLJ-QTBDOELSSA-N -1 0 194.139 -3.287 50 30 endogenous,in-man AAEARM O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-] 100029328 351687451 /nfs/dbraw/zinc/68/74/51/351687451.db2.gz IAJILQKETJEXLJ-RSJOWCBRSA-N -1 0 194.139 -3.287 50 30 endogenous,in-man AAEARM N/N=C(\N)c1nonc1-c1nn[n-]n1 4344225 1423366951 /nfs/dbraw/zinc/36/69/51/1423366951.db2.gz XXAHCAHWKKDUOL-UHFFFAOYSA-N -1 0 195.146 -2.171 50 30 AAEARM