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)c1cccc(C(C)C)c1NC(=O)c1ccc([O-])cc1 ZINC000000148028 567820462 /nfs/dbraw/zinc/82/04/62/567820462.db2.gz ITOIFWOCQZAASV-UHFFFAOYSA-N -1 3 297.398 4.891 50 0 CJAAHM c1ccc([N-]c2nnc(-c3cccc4ccccc43)o2)cc1 ZINC000000157744 567820672 /nfs/dbraw/zinc/82/06/72/567820672.db2.gz IECBEQWOBYQZIS-UHFFFAOYSA-N -1 3 287.322 4.633 50 0 CJAAHM CCCC(C)(c1ccc(C)cc1[O-])c1ccc(C)cc1O ZINC000000261999 169590208 /nfs/dbraw/zinc/59/02/08/169590208.db2.gz HBLQQJPMUFJAOD-UHFFFAOYSA-N -1 3 284.399 4.821 50 0 CJAAHM O=C(c1coc2c1cc([O-])c1ccccc21)c1ccccc1 ZINC000000285569 567823819 /nfs/dbraw/zinc/82/38/19/567823819.db2.gz AZPQSBNSJXEOHR-UHFFFAOYSA-N -1 3 288.302 4.523 50 0 CJAAHM O=C(c1cccs1)c1coc2c1cc([O-])c1ccccc21 ZINC000000285572 567824034 /nfs/dbraw/zinc/82/40/34/567824034.db2.gz SNCSDJVMINFCPI-UHFFFAOYSA-N -1 3 294.331 4.584 50 0 CJAAHM O=Cc1c2cc([O-])c3ccccc3c2oc1-c1cccs1 ZINC000000333986 567825659 /nfs/dbraw/zinc/82/56/59/567825659.db2.gz SHZDGIVSWJZPKX-UHFFFAOYSA-N -1 3 294.331 4.833 50 0 CJAAHM S=c1[n-]c(-c2ccccc2)c(-c2ccccc2)o1 ZINC000000395499 567828729 /nfs/dbraw/zinc/82/87/29/567828729.db2.gz NYQSTRUSYDZNHC-UHFFFAOYSA-N -1 3 253.326 4.671 50 0 CJAAHM Cc1cccc(Cl)c1NC(=O)Sc1ccc([O-])cc1 ZINC000000397841 570342601 /nfs/dbraw/zinc/34/26/01/570342601.db2.gz GREADCLEYGPBMZ-UHFFFAOYSA-N -1 3 293.775 4.678 50 0 CJAAHM Cc1ccc(Nc2[n-]c(=S)nc3ccccc32)cc1C ZINC000000425533 567930455 /nfs/dbraw/zinc/93/04/55/567930455.db2.gz NMVQBKNNZZZPBG-UHFFFAOYSA-N -1 3 281.384 4.653 50 0 CJAAHM COc1ccc2c(c1)[n-]c(=S)cc2-c1ccccc1 ZINC000001094743 567835948 /nfs/dbraw/zinc/83/59/48/567835948.db2.gz DXKWNVKAOKZLGP-UHFFFAOYSA-N -1 3 267.353 4.573 50 0 CJAAHM S=c1cc(-c2nc3ccccc3s2)c2ccccc2[n-]1 ZINC000003394088 567852728 /nfs/dbraw/zinc/85/27/28/567852728.db2.gz KBALDYMOEFKWSY-UHFFFAOYSA-N -1 3 294.404 4.800 50 0 CJAAHM S=c1nc2ccccc2c(Nc2ccc(Cl)cc2)[n-]1 ZINC000003851500 567853958 /nfs/dbraw/zinc/85/39/58/567853958.db2.gz KIJNNPFNTXYIRQ-UHFFFAOYSA-N -1 3 287.775 4.689 50 0 CJAAHM CSc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000004124003 567855403 /nfs/dbraw/zinc/85/54/03/567855403.db2.gz ZTZFBDBMJQSZBB-WEVVVXLNSA-N -1 3 293.391 4.833 50 0 CJAAHM CCc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000004140772 567855446 /nfs/dbraw/zinc/85/54/46/567855446.db2.gz PPCRMTAABFXSNI-ZRDIBKRKSA-N -1 3 275.351 4.673 50 0 CJAAHM Cc1ccc(C)c(/C=C/c2ccc3cccc([O-])c3n2)c1 ZINC000004140785 567855260 /nfs/dbraw/zinc/85/52/60/567855260.db2.gz CXPNKCBVCYQMFM-PKNBQFBNSA-N -1 3 275.351 4.728 50 0 CJAAHM [O-]c1cccc2ccc(/C=C/c3ccccc3Cl)nc12 ZINC000004140791 567855436 /nfs/dbraw/zinc/85/54/36/567855436.db2.gz IKSSRFPHUMSEMV-CSKARUKUSA-N -1 3 281.742 4.764 50 0 CJAAHM COc1cc2[n-]c(=S)cc(-c3ccccc3)c2c(OC)c1 ZINC000004218643 567855852 /nfs/dbraw/zinc/85/58/52/567855852.db2.gz CZEAOFPWKBUBPK-UHFFFAOYSA-N -1 3 297.379 4.582 50 0 CJAAHM [O-]c1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12 ZINC000004303433 567856546 /nfs/dbraw/zinc/85/65/46/567856546.db2.gz HTZQBTSTUKBGDD-MDZDMXLPSA-N -1 3 299.732 4.903 50 0 CJAAHM CCOc1ccccc1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004755265 170011841 /nfs/dbraw/zinc/01/18/41/170011841.db2.gz BONVWXPNSHCTIR-ZRDIBKRKSA-N -1 3 291.350 4.510 50 0 CJAAHM C/C=C/c1c(F)c(F)c(Oc2ccccc2[O-])c(F)c1F ZINC000005013545 170055450 /nfs/dbraw/zinc/05/54/50/170055450.db2.gz NYMXHFWZHAPGBE-GORDUTHDSA-N -1 3 298.235 4.774 50 0 CJAAHM Cc1cc2nc(/C=C/c3cccc([O-])c3)sc2cc1C ZINC000005788809 170140365 /nfs/dbraw/zinc/14/03/65/170140365.db2.gz AMFQHMDQLXOHMO-VOTSOKGWSA-N -1 3 281.380 4.789 50 0 CJAAHM Cc1ccc(-c2csc(/C=C/c3cccc([O-])c3)n2)cc1 ZINC000005847906 170146934 /nfs/dbraw/zinc/14/69/34/170146934.db2.gz BGZBDQQQYREEGG-JXMROGBWSA-N -1 3 293.391 4.995 50 0 CJAAHM CCOc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000007586327 170291600 /nfs/dbraw/zinc/29/16/00/170291600.db2.gz SNNJJHHVACYNFC-UXBLZVDNSA-N -1 3 291.350 4.510 50 0 CJAAHM S=c1nc2ccccc2c(Nc2ccccc2Cl)[n-]1 ZINC000007717037 170298953 /nfs/dbraw/zinc/29/89/53/170298953.db2.gz NEFNIHJHCCFDRE-UHFFFAOYSA-N -1 3 287.775 4.689 50 0 CJAAHM [O-]c1cccc(/C=C/c2nc3cc(Cl)ccc3s2)c1 ZINC000007717296 170298947 /nfs/dbraw/zinc/29/89/47/170298947.db2.gz HWYZIBWHDRTFHF-QPJJXVBHSA-N -1 3 287.771 4.826 50 0 CJAAHM Cc1cc2nc(/C=C/c3ccc([O-])cc3)sc2cc1C ZINC000007746081 170300526 /nfs/dbraw/zinc/30/05/26/170300526.db2.gz HHIXYKUOJXQYRX-VMPITWQZSA-N -1 3 281.380 4.789 50 0 CJAAHM [O-]c1c(-c2cc(-c3ccccc3)[nH]n2)ccc2ccccc21 ZINC000008892594 170358031 /nfs/dbraw/zinc/35/80/31/170358031.db2.gz MJUPAMSRKDJYGS-UHFFFAOYSA-N -1 3 286.334 4.603 50 0 CJAAHM CC(C)(C)CC(C)(C)c1ccc([O-])c(Br)c1 ZINC000011949697 567862263 /nfs/dbraw/zinc/86/22/63/567862263.db2.gz CZNHJPFJMLYYCU-UHFFFAOYSA-N -1 3 285.225 4.869 50 0 CJAAHM [O-]c1cc(-c2ccc(Cl)cc2)cn2c3ccccc3nc12 ZINC000013230343 567115237 /nfs/dbraw/zinc/11/52/37/567115237.db2.gz IRNLXYHYBPEFNR-UHFFFAOYSA-N -1 3 294.741 4.514 50 0 CJAAHM S=C1CC(c2cccc(Cl)c2)=Nc2ccccc2[N-]1 ZINC000013362990 567119822 /nfs/dbraw/zinc/11/98/22/567119822.db2.gz FBIZATKMCNXNBH-UHFFFAOYSA-N -1 3 286.787 4.604 50 0 CJAAHM Cc1ccc(-c2nc(-c3ccc(O)cc3[O-])cs2)c(C)c1 ZINC000014236547 567868828 /nfs/dbraw/zinc/86/88/28/567868828.db2.gz HJTLIRIFPSOGDN-UHFFFAOYSA-N -1 3 297.379 4.505 50 0 CJAAHM [O-]c1cccc2ccc(/C=C/c3cccc(Cl)c3)nc12 ZINC000015016888 570271645 /nfs/dbraw/zinc/27/16/45/570271645.db2.gz PBQODLLMBOBCMS-VQHVLOKHSA-N -1 3 281.742 4.764 50 0 CJAAHM Cc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1C ZINC000015670777 570337264 /nfs/dbraw/zinc/33/72/64/570337264.db2.gz SPTKCZXRYMSTCR-CSKARUKUSA-N -1 3 275.351 4.728 50 0 CJAAHM S=c1[n-]c(Cc2ccc(Cl)cc2)nc2ccccc12 ZINC000015923890 567871824 /nfs/dbraw/zinc/87/18/24/567871824.db2.gz UIYZWJVIMFVNSO-UHFFFAOYSA-N -1 3 286.787 4.537 50 0 CJAAHM [O-]c1cccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)c1 ZINC000020823408 171273568 /nfs/dbraw/zinc/27/35/68/171273568.db2.gz SMXSOYCXVAVPHG-RUDMXATFSA-N -1 3 297.354 4.825 50 0 CJAAHM S=c1[n-]c2ccccc2nc1Cc1ccc(Cl)cc1 ZINC000020848054 171275863 /nfs/dbraw/zinc/27/58/63/171275863.db2.gz ZPUBQANGVHBOKZ-UHFFFAOYSA-N -1 3 286.787 4.537 50 0 CJAAHM Cc1ccc(-c2cc(-c3ccccc3Cl)no2)c([O-])c1 ZINC000022107550 567888540 /nfs/dbraw/zinc/88/85/40/567888540.db2.gz FWSGCODYUYZYTM-UHFFFAOYSA-N -1 3 285.730 4.676 50 0 CJAAHM Cc1ccc([O-])c(-c2nc3cc(C(C)(C)C)ccc3o2)c1 ZINC000022624734 171394767 /nfs/dbraw/zinc/39/47/67/171394767.db2.gz HQJBBGLZDMNJKO-UHFFFAOYSA-N -1 3 281.355 4.806 50 0 CJAAHM COc1cccc(-c2nc3cc(C(C)(C)C)ccc3o2)c1[O-] ZINC000022637451 171395436 /nfs/dbraw/zinc/39/54/36/171395436.db2.gz VISPBPSIGRSPBU-UHFFFAOYSA-N -1 3 297.354 4.507 50 0 CJAAHM O=C(Nc1ccccc1[O-])c1ccc(C2CCCCC2)cc1 ZINC000032855797 171755918 /nfs/dbraw/zinc/75/59/18/171755918.db2.gz UCCLLHHODIYYEQ-UHFFFAOYSA-N -1 3 295.382 4.692 50 0 CJAAHM S=c1ccc(-c2ccc(C3CCCCC3)cc2)n[n-]1 ZINC000040478855 174283327 /nfs/dbraw/zinc/28/33/27/174283327.db2.gz TWCOYFUVPWWUAY-UHFFFAOYSA-N -1 3 270.401 4.854 50 0 CJAAHM [O-]c1ccc(-c2ccc(Cl)cc2Cl)cc1F ZINC000065341074 570244017 /nfs/dbraw/zinc/24/40/17/570244017.db2.gz PBUGWWVOYDZJLV-UHFFFAOYSA-N -1 3 257.091 4.505 50 0 CJAAHM [O-]c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F ZINC000065341213 567898680 /nfs/dbraw/zinc/89/86/80/567898680.db2.gz GKMJSHZSALBUMI-UHFFFAOYSA-N -1 3 294.325 4.777 50 0 CJAAHM [O-]c1ccc(-c2ccc(OCc3ccccc3)cc2)c(F)c1 ZINC000065341215 567898724 /nfs/dbraw/zinc/89/87/24/567898724.db2.gz MGXSUZPIPHJTCG-UHFFFAOYSA-N -1 3 294.325 4.777 50 0 CJAAHM Cc1cccc2c(-c3ccc([O-])c(-c4ccno4)c3)c[nH]c21 ZINC000067866992 175798114 /nfs/dbraw/zinc/79/81/14/175798114.db2.gz UWQPDWOYAXSAMF-UHFFFAOYSA-N -1 3 290.322 4.504 50 0 CJAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@H](C(C)C)S1 ZINC000071285441 176109938 /nfs/dbraw/zinc/10/99/38/176109938.db2.gz XJAUECFRXBCOQA-ZDUSSCGKSA-N -1 3 293.436 4.588 50 0 CJAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@@H](C(C)C)S1 ZINC000071285442 176109586 /nfs/dbraw/zinc/10/95/86/176109586.db2.gz XJAUECFRXBCOQA-CYBMUJFWSA-N -1 3 293.436 4.588 50 0 CJAAHM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](C2CCCCC2)S1 ZINC000071285821 176109968 /nfs/dbraw/zinc/10/99/68/176109968.db2.gz CCBZSOAGBBCRCC-ZDUSSCGKSA-N -1 3 293.436 4.588 50 0 CJAAHM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](C2CCCCC2)S1 ZINC000071285822 176110008 /nfs/dbraw/zinc/11/00/08/176110008.db2.gz CCBZSOAGBBCRCC-CYBMUJFWSA-N -1 3 293.436 4.588 50 0 CJAAHM S=C1CC(c2ccc(Cl)cc2)=Nc2ccccc2[N-]1 ZINC000071328712 176123838 /nfs/dbraw/zinc/12/38/38/176123838.db2.gz MQJVQYNIAKXARP-UHFFFAOYSA-N -1 3 286.787 4.604 50 0 CJAAHM Cc1ccc(-c2cc(-c3ccc(Cl)cc3)no2)c([O-])c1 ZINC000107728327 567888660 /nfs/dbraw/zinc/88/86/60/567888660.db2.gz BYULYJLQZKELKH-UHFFFAOYSA-N -1 3 285.730 4.676 50 0 CJAAHM O=C(c1coc2ccc([O-])cc12)c1ccc2ccccc2c1 ZINC000170622898 567015795 /nfs/dbraw/zinc/01/57/95/567015795.db2.gz XAKGDPVDSSCRGQ-UHFFFAOYSA-N -1 3 288.302 4.523 50 0 CJAAHM