smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)c1 ZINC000005131027 181207858 /nfs/dbraw/zinc/20/78/58/181207858.db2.gz NTWZOKLLKNTLGY-XNTDXEJSSA-N -1 0 323.417 4.928 20 0 DJADRM C[C@H](CC(=O)[O-])c1ccc(NCc2cc(Cl)cs2)cc1 ZINC000417610900 335010570 /nfs/dbraw/zinc/01/05/70/335010570.db2.gz OEECFYLGDNHVLK-SNVBAGLBSA-N -1 0 309.818 4.592 20 0 DJADRM O=C([O-])c1ccc(-c2ccccc2OCc2ccccc2)s1 ZINC000016947891 182065910 /nfs/dbraw/zinc/06/59/10/182065910.db2.gz QHOUHAHBJVFLND-UHFFFAOYSA-N -1 0 310.374 4.692 20 0 DJADRM O=C([O-])c1cccc(-c2nc(-c3c[nH]c4ccccc43)cs2)c1 ZINC000071971722 184915355 /nfs/dbraw/zinc/91/53/55/184915355.db2.gz ZSCVEDBCAUDJSM-UHFFFAOYSA-N -1 0 320.373 4.657 20 0 DJADRM O=C([O-])c1cccnc1Sc1ccc(-c2ccccc2)cc1 ZINC000561021277 332401537 /nfs/dbraw/zinc/40/15/37/332401537.db2.gz VUFMWPOSUCRQMB-UHFFFAOYSA-N -1 0 307.374 4.598 20 0 DJADRM Cc1cc(CSc2ccccc2C(=O)[O-])nc2sccc21 ZINC000427481499 332435255 /nfs/dbraw/zinc/43/52/55/332435255.db2.gz USJOWJHLLNCMMW-UHFFFAOYSA-N -1 0 315.419 4.595 20 0 DJADRM CC[C@H](c1ccccc1)N(CC)C(=O)c1ccc([O-])c(Cl)c1 ZINC000436863667 334012442 /nfs/dbraw/zinc/01/24/42/334012442.db2.gz LAMUKJKJJSSVIZ-MRXNPFEDSA-N -1 0 317.816 4.659 20 0 DJADRM Cc1cc(C(=O)Nc2c([O-])c(Cl)cc(Cl)c2Cl)co1 ZINC000188990970 334880006 /nfs/dbraw/zinc/88/00/06/334880006.db2.gz HLJZUUIMAMUJFD-UHFFFAOYSA-N -1 0 320.559 4.506 20 0 DJADRM CC[C@H](C)Oc1ccccc1-c1ccc(C)c(C(=O)[O-])c1OC ZINC000582252375 336394993 /nfs/dbraw/zinc/39/49/93/336394993.db2.gz FOCJDMWERNVCFE-ZDUSSCGKSA-N -1 0 314.381 4.546 20 0 DJADRM CCCCN(C)C(=O)c1cc(-c2ccccc2)cc(Cl)c1[O-] ZINC000436757264 338285805 /nfs/dbraw/zinc/28/58/05/338285805.db2.gz UJIGMDGYHXUFSR-UHFFFAOYSA-N -1 0 317.816 4.585 20 0 DJADRM CC(C)c1cccc(N(C)C(=O)c2cc(F)c([O-])c(Cl)c2)c1 ZINC000436854365 338290023 /nfs/dbraw/zinc/29/00/23/338290023.db2.gz FDRNINOXSZZAMM-UHFFFAOYSA-N -1 0 321.779 4.585 20 0 DJADRM O=C(Nc1ccccc1-c1cccs1)c1c([O-])cccc1F ZINC000436950185 338295340 /nfs/dbraw/zinc/29/53/40/338295340.db2.gz MNADISAPGJYQHG-UHFFFAOYSA-N -1 0 313.353 4.512 20 0 DJADRM O=C([O-])C/C(=C/c1coc2ccccc12)c1nc2ccccc2o1 ZINC000447033197 338543361 /nfs/dbraw/zinc/54/33/61/338543361.db2.gz FIQLYQNMPOLERV-XFXZXTDPSA-N -1 0 319.316 4.589 20 0 DJADRM O=C([O-])C/C(=C/c1cc(Cl)cs1)c1nc2ccccc2o1 ZINC000447370145 338550749 /nfs/dbraw/zinc/55/07/49/338550749.db2.gz ZRIPCLKTAVTLHY-UITAMQMPSA-N -1 0 319.769 4.558 20 0 DJADRM Cc1cccc(Cl)c1NS(=O)(=O)c1ccccc1C(C)C ZINC000468925715 339274931 /nfs/dbraw/zinc/27/49/31/339274931.db2.gz JJNNBTIDBYYZJV-UHFFFAOYSA-N -1 0 323.845 4.573 20 0 DJADRM Cc1ccc(Cl)cc1C(=O)N1CC[C@H](C)c2cccc(O)c21 ZINC000469207958 339282963 /nfs/dbraw/zinc/28/29/63/339282963.db2.gz CMZXTCXFHMXCGW-LBPRGKRZSA-N -1 0 315.800 4.508 20 0 DJADRM C[C@@H](CC(C)(C)C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000477629038 339498298 /nfs/dbraw/zinc/49/82/98/339498298.db2.gz RBVYTXAMQVEALL-QMMMGPOBSA-N -1 0 304.217 4.710 20 0 DJADRM O=C([O-])c1nc(/C=C\c2ccsc2)sc1-c1ccccc1 ZINC000499470092 340037367 /nfs/dbraw/zinc/03/73/67/340037367.db2.gz LCOXQDHEFOMUQB-SREVYHEPSA-N -1 0 313.403 4.740 20 0 DJADRM C[C@@H](Cc1ccccc1)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000502862788 340115041 /nfs/dbraw/zinc/11/50/41/340115041.db2.gz RJCLBEZPOSMYMB-JTQLQIEISA-N -1 0 324.207 4.516 20 0 DJADRM O=C([O-])C/C(=C\c1cc2ccccc2o1)c1nc2ccccc2o1 ZINC000508596374 340247321 /nfs/dbraw/zinc/24/73/21/340247321.db2.gz BYTWSYZAWPFDNV-JLHYYAGUSA-N -1 0 319.316 4.589 20 0 DJADRM O=C(Nc1cccc(Cl)c1[O-])c1ccc(SC2CC2)cc1 ZINC000543102254 341032080 /nfs/dbraw/zinc/03/20/80/341032080.db2.gz IJJXXIPYJWAIIV-UHFFFAOYSA-N -1 0 319.813 4.552 20 0 DJADRM O=C(Nc1cccc(Cl)c1[O-])c1ccc(-c2cccs2)o1 ZINC000543102126 341032123 /nfs/dbraw/zinc/03/21/23/341032123.db2.gz ABQCSDKOQZQMQY-UHFFFAOYSA-N -1 0 319.769 4.619 20 0 DJADRM O=C([O-])CCCc1ccc(NCc2ccc(C(F)F)cc2)cc1 ZINC000574297411 341754582 /nfs/dbraw/zinc/75/45/82/341754582.db2.gz RKOUSDMFOWROFI-UHFFFAOYSA-N -1 0 319.351 4.644 20 0 DJADRM C[C@@H](C(=O)Nc1cccc(Cl)c1[O-])c1ccc(Cl)s1 ZINC000176157078 341862805 /nfs/dbraw/zinc/86/28/05/341862805.db2.gz XNYAUELIJWHVNG-SSDOTTSWSA-N -1 0 316.209 4.503 20 0 DJADRM O=C([O-])c1ccc(-c2ccccc2OCc2ccccc2)cc1F ZINC000065355166 184327653 /nfs/dbraw/zinc/32/76/53/184327653.db2.gz GRZKPZFVDOTWCO-UHFFFAOYSA-N -1 0 322.335 4.770 20 0 DJADRM Cc1nc(C2CC2)oc1C(=O)Nc1ccccc1SC(C)C ZINC000273585201 130140202 /nfs/dbraw/zinc/14/02/02/130140202.db2.gz IVYHARZELOIQHI-UHFFFAOYSA-N -1 0 316.426 4.613 20 0 DJADRM CC[C@@H](C(=O)Nc1cc(Cl)c([O-])c(Cl)c1)c1ccccc1 ZINC000212987207 331980893 /nfs/dbraw/zinc/98/08/93/331980893.db2.gz XZVQKQXGQSTLRQ-GFCCVEGCSA-N -1 0 324.207 4.831 20 0 DJADRM O=C([O-])C/C(=C/C=C\c1ccccc1)c1nc2ccccc2s1 ZINC000518523611 332073407 /nfs/dbraw/zinc/07/34/07/332073407.db2.gz KPMUTIVMEZMDDT-IAGWCDOLSA-N -1 0 321.401 4.868 20 0 DJADRM Cc1cc2cc(C(=O)Nc3cccc(Cl)c3[O-])oc2cc1C ZINC000525756080 333231857 /nfs/dbraw/zinc/23/18/57/333231857.db2.gz OKWZYAIKZFDCAM-UHFFFAOYSA-N -1 0 315.756 4.661 20 0 DJADRM Cc1ccccc1[C@@H](C)CC(=O)Nc1cc(Cl)c([O-])cc1F ZINC000564790765 333429405 /nfs/dbraw/zinc/42/94/05/333429405.db2.gz YVNDFLIATOTJFQ-NSHDSACASA-N -1 0 321.779 4.625 20 0 DJADRM O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1csc(Cl)c1 ZINC000394078706 337099087 /nfs/dbraw/zinc/09/90/87/337099087.db2.gz NEIDPSMKPILJCB-UHFFFAOYSA-N -1 0 322.600 4.666 20 0 DJADRM Cc1ccc2c(c1)scc2C(=O)Nc1ccc(O)c(Cl)c1 ZINC000435762831 338248232 /nfs/dbraw/zinc/24/82/32/338248232.db2.gz KFFAIEZBGHFJQB-UHFFFAOYSA-N -1 0 317.797 4.821 20 0 DJADRM CC[C@@H](C)N(C)C(=O)c1cc(-c2ccccc2)cc(Cl)c1[O-] ZINC000436545230 338276362 /nfs/dbraw/zinc/27/63/62/338276362.db2.gz RLGSGYRQRFPFJT-GFCCVEGCSA-N -1 0 317.816 4.583 20 0 DJADRM CC(C)[C@@H](c1ccccc1)N(C)C(=O)c1ccc([O-])c(Cl)c1 ZINC000436639400 338280946 /nfs/dbraw/zinc/28/09/46/338280946.db2.gz OWQFDBXAKDWWQB-KRWDZBQOSA-N -1 0 317.816 4.515 20 0 DJADRM CCC[C@@H]1C[C@H]1C(=O)Nc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000462263158 339075063 /nfs/dbraw/zinc/07/50/63/339075063.db2.gz WKKSYAVAGVBFTE-RNFRBKRXSA-N -1 0 322.619 4.727 20 0 DJADRM CCC(CC)C(=O)Nc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000468412004 339262454 /nfs/dbraw/zinc/26/24/54/339262454.db2.gz LDBAFUGDEWLDIZ-UHFFFAOYSA-N -1 0 310.608 4.727 20 0 DJADRM C[C@@H](NCc1cc(O)cc(F)c1)c1cc(Cl)ccc1Cl ZINC000472079887 339363048 /nfs/dbraw/zinc/36/30/48/339363048.db2.gz XSLHXOVDMJFFOX-SECBINFHSA-N -1 0 314.187 4.689 20 0 DJADRM O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1cc2ccccc2o1 ZINC000220309576 340515823 /nfs/dbraw/zinc/51/58/23/340515823.db2.gz ZCCSKJWYMZGBPM-UHFFFAOYSA-N -1 0 322.147 4.698 20 0 DJADRM Cc1ccc(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000220321276 340515975 /nfs/dbraw/zinc/51/59/75/340515975.db2.gz AVOJRJZBIJLBDG-UHFFFAOYSA-N -1 0 310.180 4.568 20 0 DJADRM Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2[O-])sc1C ZINC000220322651 340516000 /nfs/dbraw/zinc/51/60/00/340516000.db2.gz BMIOFUAULNGXID-UHFFFAOYSA-N -1 0 316.209 4.630 20 0 DJADRM C[C@H]1CC[C@@H](C(=O)Nc2c([O-])c(Cl)cc(Cl)c2Cl)C1 ZINC000540687486 340941340 /nfs/dbraw/zinc/94/13/40/340941340.db2.gz HIKUMTDKTKJXMA-NKWVEPMBSA-N -1 0 322.619 4.727 20 0 DJADRM C[C@@H](C(=O)Nc1cc(Cl)c([O-])c(Cl)c1)c1cccs1 ZINC000154718344 341595297 /nfs/dbraw/zinc/59/52/97/341595297.db2.gz BLHMZACNRJXLSE-SSDOTTSWSA-N -1 0 316.209 4.503 20 0 DJADRM CC[C@@H](CC1CCCC1)C(=O)Nc1cc(Cl)c([O-])cc1F ZINC000568613560 341676542 /nfs/dbraw/zinc/67/65/42/341676542.db2.gz FGNYNKPCUBREPF-NSHDSACASA-N -1 0 313.800 4.730 20 0 DJADRM O=C([O-])c1ccc2oc(/C=C/c3ccc(C(F)F)cc3)nc2c1 ZINC000573591232 341732900 /nfs/dbraw/zinc/73/29/00/341732900.db2.gz JLCINONTHXUJQS-FPYGCLRLSA-N -1 0 315.275 4.634 20 0 DJADRM CCC(=O)c1ccc(-c2ccccc2C(=O)[O-])cc1C(F)(F)F ZINC000573613911 341733545 /nfs/dbraw/zinc/73/35/45/341733545.db2.gz MBZQOCFGVOBOSB-UHFFFAOYSA-N -1 0 322.282 4.663 20 0 DJADRM O=C(Nc1cccc(Cl)c1[O-])c1cccc(Cl)c1Cl ZINC000172110929 341793433 /nfs/dbraw/zinc/79/34/33/341793433.db2.gz CBPXTJRJYOBDEG-UHFFFAOYSA-N -1 0 316.571 4.605 20 0 DJADRM O=C(Nc1cccc(Cl)c1[O-])c1ccc(Cl)cc1Cl ZINC000172110893 341793533 /nfs/dbraw/zinc/79/35/33/341793533.db2.gz MBHRIIKGTYVONH-UHFFFAOYSA-N -1 0 316.571 4.605 20 0 DJADRM C[C@H](C(=O)Nc1cccc(Cl)c1[O-])c1cc2ccccc2o1 ZINC000178231095 341949724 /nfs/dbraw/zinc/94/97/24/341949724.db2.gz HDGPWKHYGLZAEE-JTQLQIEISA-N -1 0 315.756 4.534 20 0 DJADRM C[C@H](CC(=O)[O-])c1ccc(NCc2sccc2Cl)cc1 ZINC000417607662 335006988 /nfs/dbraw/zinc/00/69/88/335006988.db2.gz GYTCQHYSTZIMMH-SNVBAGLBSA-N -1 0 309.818 4.592 20 0 DJADRM CSc1ccc(CNc2ccc([C@H](C)CC(=O)[O-])cc2)s1 ZINC000417608827 335007279 /nfs/dbraw/zinc/00/72/79/335007279.db2.gz JRIMONVUYNUCGT-LLVKDONJSA-N -1 0 321.467 4.660 20 0 DJADRM CC(C)(C)c1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000021801873 182290474 /nfs/dbraw/zinc/29/04/74/182290474.db2.gz BHGHGMWWTKJTQH-UHFFFAOYSA-N -1 0 303.789 4.595 20 0 DJADRM O=C(CCCc1ccccc1)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000212841587 331505417 /nfs/dbraw/zinc/50/54/17/331505417.db2.gz MQIVLVWVPYPVPS-UHFFFAOYSA-N -1 0 324.207 4.660 20 0 DJADRM Cc1c(Cl)cccc1C(=O)N1CC[C@H](C)c2cccc(O)c21 ZINC000427189029 332182739 /nfs/dbraw/zinc/18/27/39/332182739.db2.gz HPPHEZDUENVDCU-NSHDSACASA-N -1 0 315.800 4.508 20 0 DJADRM C[C@@H](CC1CCCCC1)C(=O)Nc1cc(Cl)c([O-])cc1F ZINC000561663141 332477082 /nfs/dbraw/zinc/47/70/82/332477082.db2.gz VDIDKFJUZNLLIK-JTQLQIEISA-N -1 0 313.800 4.730 20 0 DJADRM Cc1ccc(Oc2ccc(-c3cccc(C(=O)[O-])c3)cc2)nc1 ZINC000563204762 333467116 /nfs/dbraw/zinc/46/71/16/333467116.db2.gz OZCYAEFZEQKVGU-UHFFFAOYSA-N -1 0 305.333 4.548 20 0 DJADRM CCSc1cccc(F)c1[N-]C(=O)c1cnc(C2CC2)s1 ZINC000583847473 337341698 /nfs/dbraw/zinc/34/16/98/337341698.db2.gz HNJZTUBCEYMUEH-UHFFFAOYSA-N -1 0 322.430 4.524 20 0 DJADRM CC(C)N(C(=O)c1cc(Cl)c2ccccc2c1[O-])C1CCC1 ZINC000436561521 338277051 /nfs/dbraw/zinc/27/70/51/338277051.db2.gz JQCPCSCHDZDQMU-UHFFFAOYSA-N -1 0 317.816 4.602 20 0 DJADRM CC(C)c1cccc(NC(=O)c2cc(F)c([O-])c(Cl)c2)c1 ZINC000436856988 338290272 /nfs/dbraw/zinc/29/02/72/338290272.db2.gz IYKHMMBQTVJGPB-UHFFFAOYSA-N -1 0 307.752 4.560 20 0 DJADRM CC(C)c1ccc(-c2nc(-c3ccc4cc[nH]c4c3)no2)c(O)c1 ZINC000436914024 338293237 /nfs/dbraw/zinc/29/32/37/338293237.db2.gz XSNHNLHIFPGGCT-UHFFFAOYSA-N -1 0 319.364 4.714 20 0 DJADRM Cc1cccc(C(C)C)c1NC(=O)c1cc(F)c([O-])c(Cl)c1 ZINC000194798235 338756425 /nfs/dbraw/zinc/75/64/25/338756425.db2.gz POPHCZUCBZRIGD-UHFFFAOYSA-N -1 0 321.779 4.869 20 0 DJADRM Cc1cccc([C@H](C)C(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000463107613 339106057 /nfs/dbraw/zinc/10/60/57/339106057.db2.gz DYPXEDAYCHWWPI-JTQLQIEISA-N -1 0 324.207 4.750 20 0 DJADRM CC(C)Sc1ccc([C@H](C)[NH2+]Cc2cc(O)cc(F)c2)cc1 ZINC000472080824 339362935 /nfs/dbraw/zinc/36/29/35/339362935.db2.gz UDIMBYUCVUXYJZ-ZDUSSCGKSA-N -1 0 319.445 4.883 20 0 DJADRM CCC[C@@H](C)C(=O)Nc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000477965791 339506286 /nfs/dbraw/zinc/50/62/86/339506286.db2.gz QPMJQMAIIGWWQW-ZCFIWIBFSA-N -1 0 310.608 4.727 20 0 DJADRM CCSc1ccc(Cl)cc1[N-]C(=O)c1cc(C2CC2)no1 ZINC000507632245 340226857 /nfs/dbraw/zinc/22/68/57/340226857.db2.gz FCNNMADVDRAFAG-UHFFFAOYSA-N -1 0 322.817 4.570 20 0 DJADRM CC(C)c1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccsc1 ZINC000508218575 340240851 /nfs/dbraw/zinc/24/08/51/340240851.db2.gz ZSEYFFJOBFXVQY-UHFFFAOYSA-N -1 0 323.483 4.796 20 0 DJADRM C[C@H]1CC[C@H](C(=O)Nc2c([O-])c(Cl)cc(Cl)c2Cl)C1 ZINC000540687481 340941435 /nfs/dbraw/zinc/94/14/35/340941435.db2.gz HIKUMTDKTKJXMA-BQBZGAKWSA-N -1 0 322.619 4.727 20 0 DJADRM CC(C)(C)CCCCC(=O)Nc1cc(Cl)c([O-])cc1F ZINC000580108739 332945158 /nfs/dbraw/zinc/94/51/58/332945158.db2.gz WEGJSXFCXZKCCT-UHFFFAOYSA-N -1 0 301.789 4.730 20 0 DJADRM O=C([O-])CCCc1ccccc1NCc1ccc(C(F)F)cc1 ZINC000514590347 336385233 /nfs/dbraw/zinc/38/52/33/336385233.db2.gz QUGVLPKMYMXIDF-UHFFFAOYSA-N -1 0 319.351 4.644 20 0 DJADRM CCCc1c(C(=O)[O-])[nH]c(C)c1-c1cc(C)c2c(C)cccc2n1 ZINC000435921463 338252963 /nfs/dbraw/zinc/25/29/63/338252963.db2.gz DEFXREDZWBSDCH-UHFFFAOYSA-N -1 0 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