smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(Cl)c2oc(Cc3ccc(Cl)cc3)c(C)c2c1[O-] ZINC000003800385 210075768 /nfs/dbraw/zinc/07/57/68/210075768.db2.gz KBYLYZYSBMPRGR-UHFFFAOYSA-N -1 3 349.257 6.297 1 0 EKAFHM CC(C)(C)Cc1cc([N-]C(=O)Nc2cccc(Cl)c2Cl)on1 ZINC000003833990 210078201 /nfs/dbraw/zinc/07/82/01/210078201.db2.gz KACJBPPRTAWEJJ-UHFFFAOYSA-N -1 3 342.226 5.214 1 0 EKAFHM Cc1c([N-]C(=O)Nc2cccc(Cl)c2Cl)onc1C(C)C ZINC000003834018 210077932 /nfs/dbraw/zinc/07/79/32/210077932.db2.gz ADYSYJCZDUMAIZ-UHFFFAOYSA-N -1 3 328.199 5.057 1 0 EKAFHM CC(C)=CCC/C(C)=C/Cc1c2[nH]c3ccccc3c2cc(C)c1[O-] ZINC000003873194 210082443 /nfs/dbraw/zinc/08/24/43/210082443.db2.gz JSSIAXXILAGJKE-FOWTUZBSSA-N -1 3 333.475 6.570 1 0 EKAFHM COc1c([O-])c(C(C)C)cc2c1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O ZINC000013302675 201057723 /nfs/dbraw/zinc/05/77/23/201057723.db2.gz HOQDFKUSWWBYGK-KKSFZXQISA-N -1 3 330.468 5.195 1 0 EKAFHM COc1c(C)c(O)cc2c1Oc1ccc(CC=C(C)C)c([O-])c1C=C2 ZINC000013375722 560215464 /nfs/dbraw/zinc/21/54/64/560215464.db2.gz LSRDCIRGVJBGRF-UHFFFAOYSA-N -1 3 338.403 5.200 1 0 in-vitro EKAFHM CC(C)C1=C2CCC(COC(=O)c3ccc([O-])cc3)=CC[C@@]2(C)CC1 ZINC000013432020 201057900 /nfs/dbraw/zinc/05/79/00/201057900.db2.gz OKXGQALERULNCC-QFIPXVFZSA-N -1 3 340.463 5.412 1 0 EKAFHM CC[C@@H](C)C(=O)c1c(O)cc([O-])c2c1O[C@](C)(CCC=C(C)C)CC2 ZINC000013463012 211561738 /nfs/dbraw/zinc/56/17/38/211561738.db2.gz ABVFMWBMLLVZDP-SPLOXXLWSA-N -1 3 346.467 5.157 1 0 EKAFHM [O-]c1ccc2c(c1)CC(c1ccc(O)cc1)=C2c1ccc(Cl)cc1 ZINC000013673475 211603883 /nfs/dbraw/zinc/60/38/83/211603883.db2.gz KYKWZUMHVAPNQH-UHFFFAOYSA-N -1 3 334.802 5.266 1 0 EKAFHM COc1ccc2c3c(oc2c1CC=C(C)C)-c1ccc([O-])cc1OC3 ZINC000015115239 560098180 /nfs/dbraw/zinc/09/81/80/560098180.db2.gz BYZVMAQRPFEPSV-UHFFFAOYSA-N -1 3 336.387 5.215 1 0 biogenic,in-vivo EKAFHM CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc([O-])c(Br)c1 ZINC000025965216 202138175 /nfs/dbraw/zinc/13/81/75/202138175.db2.gz RLDATGZVIQOGNJ-HOTGVXAUSA-N -1 3 349.268 5.548 1 0 EKAFHM [O-]c1cccc(/C(=C(/c2cccc(O)c2)C(F)(F)F)C(F)(F)F)c1 ZINC000026979136 202150635 /nfs/dbraw/zinc/15/06/35/202150635.db2.gz CFKVCSPMSAQRSH-BUHFOSPRSA-N -1 3 348.242 5.133 1 0 EKAFHM Cc1c(C(=O)Cc2ccccc2)oc2cc(-c3ccccc3)cc([O-])c12 ZINC000027521035 202156328 /nfs/dbraw/zinc/15/63/28/202156328.db2.gz DUKCHKIVSUFGCX-UHFFFAOYSA-N -1 3 342.394 5.539 1 0 EKAFHM CC[C@@H](c1ccc(Cl)c([O-])c1)[C@@H](CC)c1ccc(Cl)c(O)c1 ZINC000027655566 202158444 /nfs/dbraw/zinc/15/84/44/202158444.db2.gz NTRNFSBEVFNROP-KBPBESRZSA-N -1 3 339.262 6.092 1 0 EKAFHM CC[C@@H](c1ccc(Cl)c([O-])c1)[C@@H](CC)c1ccc(Cl)c([O-])c1 ZINC000027655566 202158442 /nfs/dbraw/zinc/15/84/42/202158442.db2.gz NTRNFSBEVFNROP-KBPBESRZSA-N -1 3 339.262 6.092 1 0 EKAFHM [O-]c1ccc(-c2cc(-c3ccccc3)c3cc(O)ccc3n2)cc1F ZINC000028526230 202172545 /nfs/dbraw/zinc/17/25/45/202172545.db2.gz MYJNCCMUFZBCJX-UHFFFAOYSA-N -1 3 331.346 5.119 1 0 EKAFHM Cc1cccc(-c2ccc(Oc3ccc(Cl)cc3Cl)c([O-])c2)c1 ZINC000029061110 202180622 /nfs/dbraw/zinc/18/06/22/202180622.db2.gz GFJKNHKOZLFIJW-UHFFFAOYSA-N -1 3 345.225 6.467 1 0 in-vivo EKAFHM [O-]c1cc(-c2ccc(F)cc2)ccc1Oc1ccc(Cl)cc1Cl ZINC000029061114 202180932 /nfs/dbraw/zinc/18/09/32/202180932.db2.gz LFNMTUYVBXAAKI-UHFFFAOYSA-N -1 3 349.188 6.297 1 0 in-vivo EKAFHM CC[C@H](C)Cc1ccc(Oc2ccc(Cl)cc2Cl)c([O-])c1 ZINC000029061410 202180347 /nfs/dbraw/zinc/18/03/47/202180347.db2.gz LHFFQFRAOUEGEB-NSHDSACASA-N -1 3 325.235 6.080 1 0 in-vivo EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c1 ZINC000040380032 213294381 /nfs/dbraw/zinc/29/43/81/213294381.db2.gz HAWJYJKVVJPFCT-NRFANRHFSA-N -1 3 347.439 5.456 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c1 ZINC000040425106 213302213 /nfs/dbraw/zinc/30/22/13/213302213.db2.gz VAYLOCIGNHAADJ-OAQYLSRUSA-N -1 3 349.430 5.889 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c1 ZINC000040425108 213302373 /nfs/dbraw/zinc/30/23/73/213302373.db2.gz VAYLOCIGNHAADJ-NRFANRHFSA-N -1 3 349.430 5.889 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@@H](c3cccnc3)C2)c1 ZINC000040431369 213304490 /nfs/dbraw/zinc/30/44/90/213304490.db2.gz WGBOCONCDWIVTA-HXUWFJFHSA-N -1 3 332.428 5.145 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3cccnc3)C2)c1 ZINC000040431371 213303558 /nfs/dbraw/zinc/30/35/58/213303558.db2.gz WGBOCONCDWIVTA-FQEVSTJZSA-N -1 3 332.428 5.145 1 0 EKAFHM CC[C@@H](c1ccc([O-])c(Cl)c1)[C@@H](CC)c1ccc(O)c(Cl)c1 ZINC000040466660 213309922 /nfs/dbraw/zinc/30/99/22/213309922.db2.gz CBJDAPHLKCZCIS-KBPBESRZSA-N -1 3 339.262 6.092 1 0 EKAFHM [O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCCC1 ZINC000040556686 213351224 /nfs/dbraw/zinc/35/12/24/213351224.db2.gz FRDWFEKCRQOMNO-UHFFFAOYSA-N -1 3 338.234 5.087 1 0 EKAFHM Cc1cc2ccc(-c3c(C)cc([O-])c4c(O)cccc43)c(=O)c-2c(C)[nH]1 ZINC000040584755 213355612 /nfs/dbraw/zinc/35/56/12/213355612.db2.gz OHYMSFJUSINCFO-UHFFFAOYSA-N -1 3 345.398 5.097 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c1 ZINC000040860592 213395113 /nfs/dbraw/zinc/39/51/13/213395113.db2.gz DZJYISGBNCCXKA-NRFANRHFSA-N -1 3 331.440 5.750 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c1 ZINC000040860594 213395072 /nfs/dbraw/zinc/39/50/72/213395072.db2.gz DZJYISGBNCCXKA-OAQYLSRUSA-N -1 3 331.440 5.750 1 0 EKAFHM Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3[O-])cc(=O)c2c1 ZINC000040972937 213405588 /nfs/dbraw/zinc/40/55/88/213405588.db2.gz UHHVZGAPCPFAGJ-UHFFFAOYSA-N -1 3 342.394 5.065 1 0 EKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1 ZINC000040975264 213405777 /nfs/dbraw/zinc/40/57/77/213405777.db2.gz RPBZUFRIXGCULF-IBGZPJMESA-N -1 3 337.469 5.812 1 0 EKAFHM COc1cccc([C@@H]2CC(c3ccc([O-])cc3)=Nc3ccccc3O2)c1 ZINC000049125447 213988905 /nfs/dbraw/zinc/98/89/05/213988905.db2.gz SINYYMFJTVHNFV-QFIPXVFZSA-N -1 3 345.398 5.045 1 0 EKAFHM COc1cccc([C@H]2CC(c3ccc([O-])cc3)=Nc3ccccc3O2)c1 ZINC000049125451 213989562 /nfs/dbraw/zinc/98/95/62/213989562.db2.gz SINYYMFJTVHNFV-JOCHJYFZSA-N -1 3 345.398 5.045 1 0 EKAFHM C/C1=C\CC/C(C)=C/[C@H](OC(=O)c2ccc([O-])cc2)[C@H](C(C)C)CC1 ZINC000049783705 214031621 /nfs/dbraw/zinc/03/16/21/214031621.db2.gz IZTPZZVRYDCHRL-LUZQIQEISA-N -1 3 342.479 5.656 1 0 EKAFHM C[C@]1(c2ccccc2)CC(c2ccccc2)=Nc2c([O-])cccc2N1 ZINC000066251610 215026520 /nfs/dbraw/zinc/02/65/20/215026520.db2.gz FQXRRAARSYNTJY-JOCHJYFZSA-N -1 3 328.415 5.244 1 0 EKAFHM C[C@@]1(c2ccccc2)CC(c2ccccc2)=Nc2c([O-])cccc2N1 ZINC000066251611 215026044 /nfs/dbraw/zinc/02/60/44/215026044.db2.gz FQXRRAARSYNTJY-QFIPXVFZSA-N -1 3 328.415 5.244 1 0 EKAFHM FC(F)(F)c1ccc(-c2nnc([N-]c3ccc(Cl)cc3)o2)cc1 ZINC000066251877 215026705 /nfs/dbraw/zinc/02/67/05/215026705.db2.gz MEQMIUGXWBJVHN-UHFFFAOYSA-N -1 3 339.704 5.152 1 0 EKAFHM CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)c([O-])c(C(C)C)c1 ZINC000072108738 216010574 /nfs/dbraw/zinc/01/05/74/216010574.db2.gz JCUYNONKDQUQCJ-UHFFFAOYSA-N -1 3 331.843 5.545 1 0 EKAFHM [O-]c1ccc(C2=Nc3ccccc3O[C@H](c3ccccc3Cl)C2)cc1 ZINC000102038508 219181350 /nfs/dbraw/zinc/18/13/50/219181350.db2.gz TXDYHOBHEBBEKZ-NRFANRHFSA-N -1 3 349.817 5.690 1 0 EKAFHM [O-]c1ccc(C2=Nc3ccccc3O[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102038512 219181853 /nfs/dbraw/zinc/18/18/53/219181853.db2.gz TXDYHOBHEBBEKZ-OAQYLSRUSA-N -1 3 349.817 5.690 1 0 EKAFHM O=C1C=C([O-])CC(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)C1 ZINC000102923617 204055495 /nfs/dbraw/zinc/05/54/95/204055495.db2.gz GMAAZXCNTVDYDQ-UHFFFAOYSA-N -1 3 340.422 5.426 1 0 EKAFHM CCCCn1c2cc(OC)ccc2nc1-c1c([O-])ccc2ccccc21 ZINC000103179248 219266794 /nfs/dbraw/zinc/26/67/94/219266794.db2.gz ZCXVPJBGLYXGMX-UHFFFAOYSA-N -1 3 346.430 5.371 1 0 EKAFHM [O-]c1ccccc1C1=Nc2ccccc2S[C@H](c2ccc(F)cc2)C1 ZINC000103205892 204068007 /nfs/dbraw/zinc/06/80/07/204068007.db2.gz WCROIGSCNRRNSN-NRFANRHFSA-N -1 3 349.430 5.889 1 0 EKAFHM [O-]c1ccccc1C1=Nc2ccccc2S[C@@H](c2ccc(F)cc2)C1 ZINC000103205893 219269227 /nfs/dbraw/zinc/26/92/27/219269227.db2.gz WCROIGSCNRRNSN-OAQYLSRUSA-N -1 3 349.430 5.889 1 0 EKAFHM [O-]c1ccccc1-c1cc(-c2ccc(Cl)cc2Cl)[nH]c(=S)n1 ZINC000103221257 219271728 /nfs/dbraw/zinc/27/17/28/219271728.db2.gz WGOIQGOZXHVJMX-UHFFFAOYSA-N -1 3 349.242 5.486 1 0 EKAFHM