smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(C)cc(CCC)c1C1C(=O)N2CCOCCN2C1=O ZINC000103168566 204064305 /nfs/dbraw/zinc/06/43/05/204064305.db2.gz LRCOIMCVIAYEAG-UHFFFAOYSA-N 0 2 344.455 2.600 1 10 EFCFLN O=C(c1ccc(O)c(O)c1)c1c(Cl)c(O)c(O)c(O)c1Cl ZINC000053294284 214175604 /nfs/dbraw/zinc/17/56/04/214175604.db2.gz KTADQKZWMKTJIN-UHFFFAOYSA-N 0 2 331.107 2.752 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@@H](CC)CN2C1=O ZINC000103192112 219267397 /nfs/dbraw/zinc/26/73/97/219267397.db2.gz ZJUPWBFRLDXKRX-WMZOPIPTSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CCO[C@@H](CC)CN2C1=O ZINC000103192112 219267400 /nfs/dbraw/zinc/26/74/00/219267400.db2.gz ZJUPWBFRLDXKRX-WMZOPIPTSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2[C@@H](C)COC[C@H](C)N2C1=O ZINC000103192086 219267778 /nfs/dbraw/zinc/26/77/78/219267778.db2.gz WJLCNOFZDJXVSZ-KBPBESRZSA-N 0 2 344.455 2.596 1 10 EFCFLN COc1cccc2c1C(=O)c1c(O)cc3c(c1C2=O)C(=O)C[C@@H](C)C3 ZINC000003794373 560189503 /nfs/dbraw/zinc/18/95/03/560189503.db2.gz INDHOTAYTXVPSZ-VIFPVBQESA-N 0 2 336.343 2.941 1 10 in-vitro EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2C[C@H](C)O[C@@H](C)CN2C1=O ZINC000103169493 219264466 /nfs/dbraw/zinc/26/44/66/219264466.db2.gz IVGGGNFYTXGQKK-KBPBESRZSA-N 0 2 344.455 2.596 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@H](CC)CN2C1=O ZINC000103192107 219267087 /nfs/dbraw/zinc/26/70/87/219267087.db2.gz ZJUPWBFRLDXKRX-AEFFLSMTSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CCO[C@H](CC)CN2C1=O ZINC000103192107 219267088 /nfs/dbraw/zinc/26/70/88/219267088.db2.gz ZJUPWBFRLDXKRX-AEFFLSMTSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CO[C@H](CC)CN2C1=O ZINC000103183061 219266291 /nfs/dbraw/zinc/26/62/91/219266291.db2.gz OMTMWMAYFJRXBJ-WBVHZDCISA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CO[C@H](CC)CN2C1=O ZINC000103183061 219266294 /nfs/dbraw/zinc/26/62/94/219266294.db2.gz OMTMWMAYFJRXBJ-WBVHZDCISA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@@H](CC)CN2C1=O ZINC000103192109 219267606 /nfs/dbraw/zinc/26/76/06/219267606.db2.gz ZJUPWBFRLDXKRX-FUHWJXTLSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CCO[C@@H](CC)CN2C1=O ZINC000103192109 219267609 /nfs/dbraw/zinc/26/76/09/219267609.db2.gz ZJUPWBFRLDXKRX-FUHWJXTLSA-N 0 2 344.455 2.598 1 10 EFCFLN CC(=O)N1CCC(c2[nH][nH]c(=O)c2N=Nc2ccc(Cl)cc2)CC1 ZINC000102552413 204041519 /nfs/dbraw/zinc/04/15/19/204041519.db2.gz ZVRZZOUKHHKXIN-ZJYNUGOYSA-N 0 2 347.806 2.537 1 10 EFCFLN COc1cc2occ(-c3cccc(O)c3OC)c(O)c-2c(=O)c1O ZINC000014645876 560223616 /nfs/dbraw/zinc/22/36/16/560223616.db2.gz QVKHUFGXDVBHGN-UHFFFAOYSA-N 0 2 330.292 2.594 1 10 biogenic,in-vitro EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2[C@H](C)COC[C@@H](C)N2C1=O ZINC000103192087 219267611 /nfs/dbraw/zinc/26/76/11/219267611.db2.gz WJLCNOFZDJXVSZ-ZIAGYGMSSA-N 0 2 344.455 2.596 1 10 EFCFLN COc1cc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc(OC)c1O ZINC000040421379 213301689 /nfs/dbraw/zinc/30/16/89/213301689.db2.gz MYEARWVJGJSPPI-UHFFFAOYSA-N 0 2 330.292 2.594 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CO[C@H](CC)CN2C1=O ZINC000103183059 219266488 /nfs/dbraw/zinc/26/64/88/219266488.db2.gz OMTMWMAYFJRXBJ-NVXWUHKLSA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CO[C@H](CC)CN2C1=O ZINC000103183059 219266490 /nfs/dbraw/zinc/26/64/90/219266490.db2.gz OMTMWMAYFJRXBJ-NVXWUHKLSA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CO[C@@H](CC)CN2C1=O ZINC000103183057 219266642 /nfs/dbraw/zinc/26/66/42/219266642.db2.gz OMTMWMAYFJRXBJ-RDJZCZTQSA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CO[C@@H](CC)CN2C1=O ZINC000103183057 219266644 /nfs/dbraw/zinc/26/66/44/219266644.db2.gz OMTMWMAYFJRXBJ-RDJZCZTQSA-N 0 2 330.428 2.556 1 10 EFCFLN COc1c(Oc2ccc(O)c(O)c2)oc2cc(O)c(C)c(O)c2c1=O ZINC000095486285 560061508 /nfs/dbraw/zinc/06/15/08/560061508.db2.gz SBASXXFQFBEOGE-UHFFFAOYSA-N 0 2 346.291 2.725 1 10 biogenic,in-vitro EFCFLN CC(=O)N1CCC(c2[nH][nH]c(=O)c2N=Nc2ccc(Cl)cc2)CC1 ZINC000102552408 219210731 /nfs/dbraw/zinc/21/07/31/219210731.db2.gz ZVRZZOUKHHKXIN-MEUCICPISA-N 0 2 347.806 2.537 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@H](CC)CN2C1=O ZINC000103192104 219267460 /nfs/dbraw/zinc/26/74/60/219267460.db2.gz ZJUPWBFRLDXKRX-SJLPKXTDSA-N 0 2 344.455 2.598 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CCO[C@H](CC)CN2C1=O ZINC000103192104 219267463 /nfs/dbraw/zinc/26/74/63/219267463.db2.gz ZJUPWBFRLDXKRX-SJLPKXTDSA-N 0 2 344.455 2.598 1 10 EFCFLN COc1c(O)cccc1-c1coc2cc(O)c(O)c(OC)c2c1=O ZINC000014645874 560223624 /nfs/dbraw/zinc/22/36/24/560223624.db2.gz RIBMMGADYCZACO-UHFFFAOYSA-N 0 2 330.292 2.594 1 10 biogenic,in-vitro EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2CO[C@@H](CC)CN2C1=O ZINC000103183055 219266409 /nfs/dbraw/zinc/26/64/09/219266409.db2.gz OMTMWMAYFJRXBJ-DOTOQJQBSA-N 0 2 330.428 2.556 1 10 EFCFLN CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CO[C@@H](CC)CN2C1=O ZINC000103183055 219266412 /nfs/dbraw/zinc/26/64/12/219266412.db2.gz OMTMWMAYFJRXBJ-DOTOQJQBSA-N 0 2 330.428 2.556 1 10 EFCFLN O=C([O-])CCCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCC1 ZINC000029570897 202189283 /nfs/dbraw/zinc/18/92/83/202189283.db2.gz JQYLPNLDOCJHJS-UHFFFAOYSA-N 0 2 345.395 2.892 1 10 EFCFLN COc1cc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc(OC)c1OC ZINC000014645304 201366800 /nfs/dbraw/zinc/36/68/00/201366800.db2.gz AZIVITUBVOBEEA-UHFFFAOYSA-N 0 2 344.319 2.897 1 10 EFCFLN CCc1cc(C)cc(CC)c1C1C(=O)N2C[C@@H](C)O[C@H](C)CN2C1=O ZINC000103169491 219265150 /nfs/dbraw/zinc/26/51/50/219265150.db2.gz IVGGGNFYTXGQKK-ZIAGYGMSSA-N 0 2 344.455 2.596 1 10 EFCFLN