smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c2c(c(=O)c3c(O)c(O)c(-c4ccccc4)oc1-3)C=CC(C)(C)O2 ZINC000003197583 560188698 /nfs/dbraw/zinc/18/86/98/560188698.db2.gz BPGVKIFGOXGHPB-UHFFFAOYSA-N 0 1 404.462 5.564 1 0 in-vitro HKAFMN O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Sc3ccccc3[C@H]12)C(F)(F)F ZINC000003818363 132268903 /nfs/dbraw/zinc/26/89/03/132268903.db2.gz SAFRZFXMHWSCDN-SUMWQHHRSA-N 0 1 412.864 5.193 1 0 HKAFMN CCCCCc1[nH]nc2ccc(Oc3c(C)cc(NC(=O)C(=O)OCC)cc3C)cc21 ZINC000003943380 581093931 /nfs/dbraw/zinc/09/39/31/581093931.db2.gz RHAGPMZPHJCDHK-UHFFFAOYSA-N 0 1 423.513 5.206 1 0 HKAFMN COc1ccc(-c2c(OC)cc(OC)c3c(C)nc(C)cc32)c2cc(C)cc(OC)c12 ZINC000013359254 291294389 /nfs/dbraw/zinc/29/43/89/291294389.db2.gz VKVQYSCKFLMXDK-UHFFFAOYSA-N 0 1 417.505 6.015 1 0 biogenic,in-vitro HKAFMN C[N@@H+](CCCOc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)CCC(=O)[O-] ZINC000013475300 581097410 /nfs/dbraw/zinc/09/74/10/581097410.db2.gz WXPJULBDMSVCLI-UHFFFAOYSA-N 0 1 405.494 5.321 1 0 HKAFMN Fc1ccc(-c2[nH]c3ccc4nc(Cc5ccccc5)[nH]c4c3c2-c2ccncc2)cc1 ZINC000013487224 581098423 /nfs/dbraw/zinc/09/84/23/581098423.db2.gz ZGXVMEYUYQMAQX-UHFFFAOYSA-N 0 1 418.475 6.503 1 0 HKAFMN Clc1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1 ZINC000013492072 132455947 /nfs/dbraw/zinc/45/59/47/132455947.db2.gz XLBAJBOGLLSRLX-UHFFFAOYSA-N 0 1 424.335 5.346 1 0 HKAFMN Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)n1C1CCN(Cc2ccccc2)CC1 ZINC000013799197 581092271 /nfs/dbraw/zinc/09/22/71/581092271.db2.gz JICSUTQEGNUBOG-UHFFFAOYSA-N 0 1 423.560 5.452 1 0 HKAFMN C=C1OC(=O)C(CCCCCCCCCCCCCc2ccc3c(c2)OCO3)=C1O ZINC000014557335 291282973 /nfs/dbraw/zinc/28/29/73/291282973.db2.gz CRCRYZRLFQWUDJ-UHFFFAOYSA-N 0 1 414.542 6.522 1 0 biogenic,in-vitro HKAFMN CC(C)CC(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)C=C2 ZINC000014586144 571712905 /nfs/dbraw/zinc/71/29/05/571712905.db2.gz VSDJRZADBKXDHP-UHFFFAOYSA-N 0 1 404.462 5.579 1 0 endogenous,in-man HKAFMN CCn1c2ccc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)cc2n(CC)c1=O ZINC000014958517 581095837 /nfs/dbraw/zinc/09/58/37/581095837.db2.gz SZIMRDXGLARAFL-UHFFFAOYSA-N 0 1 423.520 5.270 1 0 HKAFMN COc1ccc(-c2coc3c(C/C=C(\C)CCC=C(C)C)c(O)cc(=O)c-3c2O)cc1 ZINC000015120703 291295140 /nfs/dbraw/zinc/29/51/40/291295140.db2.gz RWUBJKHMUVFQCA-CAOOACKPSA-N 0 1 420.505 6.115 1 0 biogenic,in-vitro HKAFMN CC1(C)CCc2cc(-c3coc4cc(O)c5c(c4c3=O)OC(C)(C)CC5)ccc2O1 ZINC000015148357 291289488 /nfs/dbraw/zinc/28/94/88/291289488.db2.gz AAVIPCXEXKHNTR-UHFFFAOYSA-N 0 1 406.478 5.373 1 0 biogenic,in-vitro HKAFMN CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21 ZINC000029131519 581095363 /nfs/dbraw/zinc/09/53/63/581095363.db2.gz JGJVCJKVGPBNRU-UHFFFAOYSA-N 0 1 423.511 6.110 1 0 HKAFMN O=C1c2c(c(-c3c(F)cccc3F)c3cccnc3c2O)CN1Cc1ccc(F)cc1 ZINC000038143453 581101466 /nfs/dbraw/zinc/10/14/66/581101466.db2.gz UJQHSSFAJLJAPH-UHFFFAOYSA-N 0 1 420.390 5.181 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3cccs3)c2)[nH]1 ZINC000040412196 581098450 /nfs/dbraw/zinc/09/84/50/581098450.db2.gz PNFHYGOAHZSEER-UHFFFAOYSA-N 0 1 410.543 5.716 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@H](C)c3ccccc3)c2)[nH]1 ZINC000040429852 581098444 /nfs/dbraw/zinc/09/84/44/581098444.db2.gz WRAPVPKBUIEDNY-INIZCTEOSA-N 0 1 418.541 6.215 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040429854 581098339 /nfs/dbraw/zinc/09/83/39/581098339.db2.gz WRAPVPKBUIEDNY-MRXNPFEDSA-N 0 1 418.541 6.215 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H]3CCc4ccccc43)c2)[nH]1 ZINC000040430810 581098455 /nfs/dbraw/zinc/09/84/55/581098455.db2.gz PBUYEKLDYWMODR-HXUWFJFHSA-N 0 1 416.525 6.099 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CCc4ccccc43)c2)[nH]1 ZINC000040430813 581098437 /nfs/dbraw/zinc/09/84/37/581098437.db2.gz PBUYEKLDYWMODR-FQEVSTJZSA-N 0 1 416.525 6.099 1 0 HKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)C3CCCCC3)c2)[nH]1 ZINC000040934336 581098352 /nfs/dbraw/zinc/09/83/52/581098352.db2.gz CWKBMMKCFAOXDL-OAHLLOKOSA-N 0 1 410.562 6.380 1 0 HKAFMN CC(C)=CCc1c2c(c(=O)c3c(O)c(O)c(-c4ccc(O)cc4)oc1-3)C=CC(C)(C)O2 ZINC000043060875 291286726 /nfs/dbraw/zinc/28/67/26/291286726.db2.gz GMVWMCZZGCSTMK-UHFFFAOYSA-N 0 1 420.461 5.270 1 0 biogenic,in-vitro HKAFMN CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1cccc(F)c1 ZINC000043073567 581096532 /nfs/dbraw/zinc/09/65/32/581096532.db2.gz JNWABOCNQRJLAV-JOCHJYFZSA-N 0 1 416.456 5.240 1 0 HKAFMN CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1cccc(F)c1 ZINC000043073570 581096541 /nfs/dbraw/zinc/09/65/41/581096541.db2.gz JNWABOCNQRJLAV-QFIPXVFZSA-N 0 1 416.456 5.240 1 0 HKAFMN CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@]12C ZINC000070454444 291288474 /nfs/dbraw/zinc/28/84/74/291288474.db2.gz SHCCLCKVNNGCHS-QJHAQPDASA-N 0 1 400.515 5.242 1 0 biogenic,in-vitro HKAFMN COc1cc(CCC(=O)C=C(O)CCC[C@@H]2C=Cc3c(O)cccc3CC2)ccc1O ZINC000085627117 291293838 /nfs/dbraw/zinc/29/38/38/291293838.db2.gz ULHYWYBEDKFDRM-SFHVURJKSA-N 0 1 422.521 5.013 1 0 biogenic,in-vitro HKAFMN CC(C)=CCC[C@@]1(C)C(C(=O)C(C)C)=C(O)[C@@H](CC=C(C)C)C[C@H]1CC=C(C)C ZINC000100779548 574418858 /nfs/dbraw/zinc/41/88/58/574418858.db2.gz AXAAMKAGJNUYDB-ZOJNDGCKSA-N 0 1 400.647 7.498 1 0 endogenous,in-man HKAFMN CC(C)=CCC[C@@]1(C)C(C(=O)C(C)C)=C(O)[C@H](CC=C(C)C)C[C@H]1CC=C(C)C ZINC000100779552 574418865 /nfs/dbraw/zinc/41/88/65/574418865.db2.gz AXAAMKAGJNUYDB-ANNHOSHMSA-N 0 1 400.647 7.498 1 0 endogenous,in-man HKAFMN C[C@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(c1nc(-c3ccc(Cl)cc3)cs1)[NH2+]2 ZINC000005275004 560625632 /nfs/dbraw/zinc/62/56/32/560625632.db2.gz TUYBBCIRRSHTAP-MNRXQERYSA-N 0 1 415.868 5.327 2 0 HKAFMN C[C@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(c1nc(-c3ccc(Cl)cc3)cs1)[NH2+]2 ZINC000005275006 560625626 /nfs/dbraw/zinc/62/56/26/560625626.db2.gz TUYBBCIRRSHTAP-GDKCJGSASA-N 0 1 415.868 5.327 2 0 HKAFMN CC(C)=CCc1c(O)c2c(=O)c3c(cc-2oc1-c1ccc(O)cc1O)OC(C)(C)C=C3 ZINC000013130923 291285819 /nfs/dbraw/zinc/28/58/19/291285819.db2.gz XIWCDUHPYMOFIL-UHFFFAOYSA-N 0 1 420.461 5.270 3 0 biogenic,in-vitro HKAFMN