smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C(=O)[C@@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000040394274 183061068 /nfs/dbraw/zinc/06/10/68/183061068.db2.gz MLTCEKIFYGLNDI-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1ccccc1C(O)=C1Cc2c(ccc3ccccc32)OC1=O ZINC000040394274 183061071 /nfs/dbraw/zinc/06/10/71/183061071.db2.gz MLTCEKIFYGLNDI-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1cccc(C(=O)[C@@H]2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894253 183147113 /nfs/dbraw/zinc/14/71/13/183147113.db2.gz ZYXXPURCJPIWRX-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1cccc(C(O)=C2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894253 183147115 /nfs/dbraw/zinc/14/71/15/183147115.db2.gz ZYXXPURCJPIWRX-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN CC(C)=Cc1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000072179316 191071046 /nfs/dbraw/zinc/07/10/46/191071046.db2.gz JKAFHTNAKXHGPV-UHFFFAOYSA-N 0 2 308.333 4.294 1 0 DIAFLN CC(C)=Cc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000072179316 191071048 /nfs/dbraw/zinc/07/10/48/191071048.db2.gz JKAFHTNAKXHGPV-UHFFFAOYSA-N 0 2 308.333 4.294 1 0 DIAFLN Cc1nn(-c2cc(C)cc(C)c2)c2c1c(=O)oc1ccccc21 ZINC000026750955 182452447 /nfs/dbraw/zinc/45/24/47/182452447.db2.gz DPACBXJZGCKSGS-UHFFFAOYSA-N 0 2 304.349 4.057 1 0 DIAFLN Cc1ccccc1C(=O)[C@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000040394275 183060528 /nfs/dbraw/zinc/06/05/28/183060528.db2.gz MLTCEKIFYGLNDI-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1ccccc1C(O)=C1Cc2c(ccc3ccccc32)OC1=O ZINC000040394275 183060530 /nfs/dbraw/zinc/06/05/30/183060530.db2.gz MLTCEKIFYGLNDI-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1ccc(C(=O)[C@H]2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894262 183147308 /nfs/dbraw/zinc/14/73/08/183147308.db2.gz LQPBCBXYVVFHJR-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1ccc(C(O)=C2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894262 183147310 /nfs/dbraw/zinc/14/73/10/183147310.db2.gz LQPBCBXYVVFHJR-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN O=c1cccc2oc(-c3ccc(Cl)c(Cl)c3)cc(O)c1-2 ZINC000040504551 183084748 /nfs/dbraw/zinc/08/47/48/183084748.db2.gz AFIWMCCXSCZCMP-UHFFFAOYSA-N 0 2 307.132 4.472 1 0 DIAFLN C[C@H](COc1ccccc1)OC(=S)Nc1ccc(F)cc1 ZINC000040895985 183147409 /nfs/dbraw/zinc/14/74/09/183147409.db2.gz FPEZFERRRZLDPQ-GFCCVEGCSA-N 0 2 305.374 4.007 1 0 DIAFLN C[C@@H](COc1ccccc1)OC(=S)Nc1ccc(F)cc1 ZINC000040895982 183147315 /nfs/dbraw/zinc/14/73/15/183147315.db2.gz FPEZFERRRZLDPQ-LBPRGKRZSA-N 0 2 305.374 4.007 1 0 DIAFLN C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 ZINC000014505677 560222126 /nfs/dbraw/zinc/22/21/26/560222126.db2.gz BEHZKUOCCQYYJE-AAMISZCHSA-N 0 2 304.474 4.349 1 0 biogenic,in-vitro DIAFLN Cc1ccc(NC(=S)O[C@H](C)COc2ccccc2)cc1 ZINC000040401274 183061338 /nfs/dbraw/zinc/06/13/38/183061338.db2.gz HAMMCJWGHKJVAS-CQSZACIVSA-N 0 2 301.411 4.176 1 0 DIAFLN O=c1cc(O)c(-c2ccoc2)c2oc(-c3ccccc3)cc(O)c1-2 ZINC000072118047 191039104 /nfs/dbraw/zinc/03/91/04/191039104.db2.gz NHXWORJHSXSXFU-UHFFFAOYSA-N 0 2 320.300 4.131 1 0 DIAFLN O=c1cc(-c2ccccc2)oc2c(-c3ccoc3)c(O)cc(O)c12 ZINC000072118047 191039106 /nfs/dbraw/zinc/03/91/06/191039106.db2.gz NHXWORJHSXSXFU-UHFFFAOYSA-N 0 2 320.300 4.131 1 0 DIAFLN O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cc(O)ccc12 ZINC000038539017 183001796 /nfs/dbraw/zinc/00/17/96/183001796.db2.gz MQRMQILQOBEOBP-UHFFFAOYSA-N 0 2 307.132 4.472 1 0 DIAFLN CC(C)=Cc1c(O)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000072181378 191072067 /nfs/dbraw/zinc/07/20/67/191072067.db2.gz CLIHYJNFNZIHLT-UHFFFAOYSA-N 0 2 308.333 4.294 1 0 DIAFLN CC(C)=Cc1c(O)c2c(O)cc(-c3ccccc3)oc-2cc1=O ZINC000072181378 191072068 /nfs/dbraw/zinc/07/20/68/191072068.db2.gz CLIHYJNFNZIHLT-UHFFFAOYSA-N 0 2 308.333 4.294 1 0 DIAFLN Cc1ccc2c([O-])c(C(=O)Nc3ccc(Cl)cc3)ccc2[nH+]1 ZINC000040395216 183061093 /nfs/dbraw/zinc/06/10/93/183061093.db2.gz ORBNGRRXBIHWPC-UHFFFAOYSA-N 0 2 312.756 4.155 1 0 DIAFLN Cc1cccc(C(=O)[C@H]2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894256 183147151 /nfs/dbraw/zinc/14/71/51/183147151.db2.gz ZYXXPURCJPIWRX-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1cccc(C(O)=C2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894256 183147154 /nfs/dbraw/zinc/14/71/54/183147154.db2.gz ZYXXPURCJPIWRX-GOSISDBHSA-N 0 2 316.356 4.109 1 0 DIAFLN S=c1[nH]nc(-c2cccnc2SCc2ccccc2)o1 ZINC000095588311 185382047 /nfs/dbraw/zinc/38/20/47/185382047.db2.gz QUOAXMSEIMLNMO-UHFFFAOYSA-N 0 2 301.396 4.086 1 0 DIAFLN COc1cc(Sc2c[nH]c3ccccc32)cc(OC)c1OC ZINC000028651282 182534059 /nfs/dbraw/zinc/53/40/59/182534059.db2.gz JWAZPNKQJVLVQV-UHFFFAOYSA-N 0 2 315.394 4.345 1 0 DIAFLN Cc1ccc(C(=O)[C@@H]2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894259 183147053 /nfs/dbraw/zinc/14/70/53/183147053.db2.gz LQPBCBXYVVFHJR-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN Cc1ccc(C(O)=C2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894259 183147055 /nfs/dbraw/zinc/14/70/55/183147055.db2.gz LQPBCBXYVVFHJR-SFHVURJKSA-N 0 2 316.356 4.109 1 0 DIAFLN COc1ccc(-c2c(O)c3cc(C)ccc3oc2=O)cc1Cl ZINC000073387175 191310902 /nfs/dbraw/zinc/31/09/02/191310902.db2.gz PAEULFKUAAUYCG-UHFFFAOYSA-N 0 2 316.740 4.136 1 0 DIAFLN Cc1ccc(NC(=S)O[C@@H](C)COc2ccccc2)cc1 ZINC000040401271 183061791 /nfs/dbraw/zinc/06/17/91/183061791.db2.gz HAMMCJWGHKJVAS-AWEZNQCLSA-N 0 2 301.411 4.176 1 0 DIAFLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1 ZINC000006556374 181354516 /nfs/dbraw/zinc/35/45/16/181354516.db2.gz RAJDNSGRBFIOLG-UHFFFAOYSA-N 0 2 316.813 4.279 3 0 DIAFLN