smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1 ZINC000218499336 568481089 /nfs/dbraw/zinc/48/10/89/568481089.db2.gz LXQKRPVKZNAMCE-KRWDZBQOSA-N 0 1 408.502 3.896 50 70 HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccc(F)c(F)c1 ZINC000217999909 568922394 /nfs/dbraw/zinc/92/23/94/568922394.db2.gz ZWUAAXODDOLQEU-NSHDSACASA-N 0 1 400.333 3.729 50 70 biogenic HHIAMN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1 ZINC000218499419 568481104 /nfs/dbraw/zinc/48/11/04/568481104.db2.gz LXQKRPVKZNAMCE-QGZVFWFLSA-N 0 1 408.502 3.896 50 70 HHIAMN O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000218249645 568928741 /nfs/dbraw/zinc/92/87/41/568928741.db2.gz YYSVUXJZCRGLBI-QGZVFWFLSA-N 0 1 419.416 3.505 50 70 HHIAMN COc1ccc2c(c1)[nH]cc(C(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)c2=O ZINC000218254888 568476981 /nfs/dbraw/zinc/47/69/81/568476981.db2.gz RNAOEBNTINQDDS-UHFFFAOYSA-N 0 1 412.873 3.726 50 70 HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccc2ncccc2c1 ZINC000218111321 568925976 /nfs/dbraw/zinc/92/59/76/568925976.db2.gz ZEQNUTKYJXKYOG-OAHLLOKOSA-N 0 1 415.401 3.999 50 70 biogenic HHIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2ccco2)CC(=O)O4)cc1O ZINC000217787041 569050828 /nfs/dbraw/zinc/05/08/28/569050828.db2.gz HJCGXQIVMSHGHN-GFCCVEGCSA-N 0 1 420.373 3.914 50 70 biogenic HHIAMN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@H](c1cccnc1)CC(=O)O2 ZINC000217775252 568911452 /nfs/dbraw/zinc/91/14/52/568911452.db2.gz GKWWLJDLKXSZOK-HNNXBMFYSA-N 0 1 401.374 3.707 50 70 biogenic HHIAMN O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000218249583 568928590 /nfs/dbraw/zinc/92/85/90/568928590.db2.gz YYSVUXJZCRGLBI-KRWDZBQOSA-N 0 1 419.416 3.505 50 70 HHIAMN CC(C)(C)OC(=O)NC1CCN(C(=O)c2c[nH]c3ccc(Cl)cc3c2=O)CC1 ZINC000218375763 568479355 /nfs/dbraw/zinc/47/93/55/568479355.db2.gz PWAKDXIOZONTHG-UHFFFAOYSA-N 0 1 405.882 3.723 50 70 HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cc(F)c(F)c(F)c1 ZINC000218066385 568925133 /nfs/dbraw/zinc/92/51/33/568925133.db2.gz ORPMXJQZAUSTTR-JTQLQIEISA-N 0 1 418.323 3.868 50 70 biogenic HHIAMN COc1ccccc1Cn1cc(C(=O)Nc2nc(C(C)C)n[nH]2)c2ccccc2c1=O ZINC000218240416 568476716 /nfs/dbraw/zinc/47/67/16/568476716.db2.gz RMKSRVKDWWIPQE-UHFFFAOYSA-N 0 1 417.469 3.552 50 70 HHIAMN COc1ccccc1Cn1cc(C(=O)Nc2n[nH]c(C(C)C)n2)c2ccccc2c1=O ZINC000218240416 568476717 /nfs/dbraw/zinc/47/67/17/568476717.db2.gz RMKSRVKDWWIPQE-UHFFFAOYSA-N 0 1 417.469 3.552 50 70 HHIAMN CCCc1nc(C)sc1C(=O)NC1CCN(Cc2ccc(OC)c(OC)c2)CC1 ZINC000218410423 568479957 /nfs/dbraw/zinc/47/99/57/568479957.db2.gz CGZFJUAHVGENTQ-UHFFFAOYSA-N 0 1 417.575 3.816 50 70 HHIAMN Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1n[nH]c(CCc2ccccc2)n1 ZINC000218400540 568479771 /nfs/dbraw/zinc/47/97/71/568479771.db2.gz DDHVGRXWKZBTIL-UHFFFAOYSA-N 0 1 400.486 3.704 50 70 HHIAMN Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nc(CCc2ccccc2)n[nH]1 ZINC000218400540 568479773 /nfs/dbraw/zinc/47/97/73/568479773.db2.gz DDHVGRXWKZBTIL-UHFFFAOYSA-N 0 1 400.486 3.704 50 70 HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccc(F)c(F)c1 ZINC000217999983 568922468 /nfs/dbraw/zinc/92/24/68/568922468.db2.gz ZWUAAXODDOLQEU-LLVKDONJSA-N 0 1 400.333 3.729 50 70 biogenic HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cc(F)c(F)c(F)c1 ZINC000218066464 568925118 /nfs/dbraw/zinc/92/51/18/568925118.db2.gz ORPMXJQZAUSTTR-SNVBAGLBSA-N 0 1 418.323 3.868 50 70 biogenic HHIAMN O=C(CC1(n2cccc2)CCOCC1)Nc1ccc2nc(-c3cccnc3)[nH]c2c1 ZINC000218171737 568475973 /nfs/dbraw/zinc/47/59/73/568475973.db2.gz DLARGFZIOAVZII-UHFFFAOYSA-N 0 1 401.470 3.961 50 70 HHIAMN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@@H](c1cccnc1)CC(=O)O2 ZINC000217775349 568911405 /nfs/dbraw/zinc/91/14/05/568911405.db2.gz GKWWLJDLKXSZOK-OAHLLOKOSA-N 0 1 401.374 3.707 50 70 biogenic HHIAMN CCOc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1O ZINC000217716248 568907822 /nfs/dbraw/zinc/90/78/22/568907822.db2.gz CDSHXAIZNCMEOB-CYBMUJFWSA-N 0 1 424.405 3.555 50 70 biogenic HHIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2ccco2)CC(=O)O4)cc1O ZINC000217787136 568912170 /nfs/dbraw/zinc/91/21/70/568912170.db2.gz HJCGXQIVMSHGHN-LBPRGKRZSA-N 0 1 420.373 3.914 50 70 biogenic HHIAMN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@@H](c1ccncc1)CC(=O)O2 ZINC000217792656 568912903 /nfs/dbraw/zinc/91/29/03/568912903.db2.gz MOZOYUICOMWHHK-OAHLLOKOSA-N 0 1 401.374 3.707 50 70 biogenic HHIAMN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@H](c1ccncc1)CC(=O)O2 ZINC000217792565 568912829 /nfs/dbraw/zinc/91/28/29/568912829.db2.gz MOZOYUICOMWHHK-HNNXBMFYSA-N 0 1 401.374 3.707 50 70 biogenic HHIAMN CC(C)Cc1ccc(-c2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)n[nH]2)cc1 ZINC000218228739 568476580 /nfs/dbraw/zinc/47/65/80/568476580.db2.gz ODBHWLRXOUKUHB-UHFFFAOYSA-N 0 1 418.423 3.542 50 70 HHIAMN COC(=O)Nc1ccc(S(=O)(=O)Nc2ccsc2-c2nc(C3CC3)no2)cc1 ZINC000217286980 568868448 /nfs/dbraw/zinc/86/84/48/568868448.db2.gz OIAFKHCSIOYTNP-UHFFFAOYSA-N 0 1 420.472 3.655 50 70 HHIAMN COc1ccc(Cn2cc(C(=O)Nc3nc(C(C)C)n[nH]3)c3ccccc3c2=O)cc1 ZINC000218303595 568478125 /nfs/dbraw/zinc/47/81/25/568478125.db2.gz ULNRKJUJZPQKQH-UHFFFAOYSA-N 0 1 417.469 3.552 50 70 HHIAMN COc1ccc(Cn2cc(C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3c2=O)cc1 ZINC000218303595 568478126 /nfs/dbraw/zinc/47/81/26/568478126.db2.gz ULNRKJUJZPQKQH-UHFFFAOYSA-N 0 1 417.469 3.552 50 70 HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccc2ncccc2c1 ZINC000218111244 568925890 /nfs/dbraw/zinc/92/58/90/568925890.db2.gz ZEQNUTKYJXKYOG-HNNXBMFYSA-N 0 1 415.401 3.999 50 70 biogenic HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2C1=Cc2ccccc2OC1 ZINC000218086608 568925383 /nfs/dbraw/zinc/92/53/83/568925383.db2.gz MCQNKCUGZITQNF-HNNXBMFYSA-N 0 1 418.401 3.878 50 70 biogenic HHIAMN CCOc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1O ZINC000217716163 568907661 /nfs/dbraw/zinc/90/76/61/568907661.db2.gz CDSHXAIZNCMEOB-ZDUSSCGKSA-N 0 1 424.405 3.555 50 70 biogenic HHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2C1=Cc2ccccc2OC1 ZINC000218086687 568925313 /nfs/dbraw/zinc/92/53/13/568925313.db2.gz MCQNKCUGZITQNF-OAHLLOKOSA-N 0 1 418.401 3.878 50 70 biogenic HHIAMN