smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC[C@@H]1C(=O)N(C(=O)c2ccc(Cl)cc2)N=C1C ZINC000100397192 219098485 /nfs/dbraw/zinc/09/84/85/219098485.db2.gz RJPIJOHWFZGRER-INIZCTEOSA-N 0 2 334.847 4.675 50 30 EJEALN CCn1c2ccccc2nc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000507264 517878314 /nfs/dbraw/zinc/87/83/14/517878314.db2.gz OZWBWTXAHBXHDU-DJKKODMXSA-N 0 2 334.206 4.819 50 30 EJEALN N#Cc1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCC2 ZINC000018144036 563849538 /nfs/dbraw/zinc/84/95/38/563849538.db2.gz ZLCCXOOZFJEICE-FBCYGCLPSA-N 0 2 337.231 4.871 50 30 EJEALN N#CC(C(=O)c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545005 564174090 /nfs/dbraw/zinc/17/40/90/564174090.db2.gz ICFDUTSEXYZPOO-CYBMUJFWSA-N 0 2 336.416 4.648 50 30 EJEALN N#C[C@H](C(=O)c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545005 564174091 /nfs/dbraw/zinc/17/40/91/564174091.db2.gz ICFDUTSEXYZPOO-CYBMUJFWSA-N 0 2 336.416 4.648 50 30 EJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000102226877 219191682 /nfs/dbraw/zinc/19/16/82/219191682.db2.gz ICVIFZCPWUNERT-CIAFOILYSA-N 0 2 330.343 4.622 50 30 EJEALN CN1C=C/C(=C\C=C\C=[NH+]\c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000085397601 563973818 /nfs/dbraw/zinc/97/38/18/563973818.db2.gz KXHNDTIROIZVQO-WWUOTPTLSA-N 0 2 330.387 4.690 50 30 EJEALN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000004132703 210128110 /nfs/dbraw/zinc/12/81/10/210128110.db2.gz KTLYJSQRMGFCJU-DJKKODMXSA-N 0 2 348.786 4.708 50 30 EJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 ZINC000000221448 563262692 /nfs/dbraw/zinc/26/26/92/563262692.db2.gz BYDAXOOMFAPPET-RGVLZGJSSA-N 0 2 332.315 4.950 50 30 EJEALN CCCCCOc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000252615168 564122024 /nfs/dbraw/zinc/12/20/24/564122024.db2.gz JQBSHOIWSQMLOQ-UHFFFAOYSA-N 0 2 328.368 4.620 50 30 EJEALN Oc1c(C=Nc2ccc(Br)cn2)sc2ccccc12 ZINC000016511425 563814077 /nfs/dbraw/zinc/81/40/77/563814077.db2.gz VMMXCXWCYZAOIE-CAOOACKPSA-N 0 2 333.210 4.515 50 30 EJEALN O=C1c2ccccc2SC1C=Nc1ccc(Br)cn1 ZINC000016511425 563814079 /nfs/dbraw/zinc/81/40/79/563814079.db2.gz VMMXCXWCYZAOIE-CAOOACKPSA-N 0 2 333.210 4.515 50 30 EJEALN O=C(/C=C/c1cccc(Br)c1)c1cc(Cl)ccc1O ZINC000072333040 563936079 /nfs/dbraw/zinc/93/60/79/563936079.db2.gz GGGIUMFYOKMCHF-GQCTYLIASA-N 0 2 337.600 4.704 50 30 EJEALN Cc1cc([N+](=O)[O-])ccc1N=Cc1cc(Cl)cc(Cl)c1O ZINC000252462873 563997654 /nfs/dbraw/zinc/99/76/54/563997654.db2.gz WYSDZTNSQRTYIC-UHFFFAOYSA-N 0 2 325.151 4.666 50 30 EJEALN CC(C)c1csc(C(C#N)C(=O)c2coc(C3CCCCC3)n2)n1 ZINC000170600107 564109295 /nfs/dbraw/zinc/10/92/95/564109295.db2.gz DGUAYFAGTFBDFM-CYBMUJFWSA-N 0 2 343.452 4.792 50 30 EJEALN CCCCCCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000003228248 520049948 /nfs/dbraw/zinc/04/99/48/520049948.db2.gz BSEXUTXHASMFIA-UHFFFAOYSA-N 0 2 336.526 4.596 50 30 EJEALN O=C(C(C(=O)c1ccccc1)=C(O)c1ccccc1)c1ccccc1 ZINC000004696935 210250298 /nfs/dbraw/zinc/25/02/98/210250298.db2.gz HXPCXENXJUJGAW-UHFFFAOYSA-N 0 2 328.367 4.722 50 30 EJEALN Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)cc1C ZINC000000061783 209396008 /nfs/dbraw/zinc/39/60/08/209396008.db2.gz OPZBGCPYPQKTRL-UFWORHAWSA-N 0 2 332.787 4.938 50 30 EJEALN Cc1c2cccc(Cl)c2oc1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000006590517 564033230 /nfs/dbraw/zinc/03/32/30/564033230.db2.gz CTEBYSDITVMGPM-GFCCVEGCSA-N 0 2 349.777 4.761 50 30 EJEALN Cc1c2cccc(Cl)c2oc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000006590517 564033231 /nfs/dbraw/zinc/03/32/31/564033231.db2.gz CTEBYSDITVMGPM-GFCCVEGCSA-N 0 2 349.777 4.761 50 30 EJEALN Cc1c2cccc(Cl)c2oc1C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000006590518 564033245 /nfs/dbraw/zinc/03/32/45/564033245.db2.gz CTEBYSDITVMGPM-LBPRGKRZSA-N 0 2 349.777 4.761 50 30 EJEALN Cc1c2cccc(Cl)c2oc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000006590518 564033246 /nfs/dbraw/zinc/03/32/46/564033246.db2.gz CTEBYSDITVMGPM-LBPRGKRZSA-N 0 2 349.777 4.761 50 30 EJEALN Cc1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)o1 ZINC000055104068 214273583 /nfs/dbraw/zinc/27/35/83/214273583.db2.gz PKKRTKHPHFSYDU-UHFFFAOYSA-N 0 2 332.403 4.780 50 30 EJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Nc3ccccc3)cc2)c1 ZINC000000059519 209394255 /nfs/dbraw/zinc/39/42/55/209394255.db2.gz XAFSJFHQTAEWQB-DEDYPNTBSA-N 0 2 333.347 4.795 50 30 EJEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000252462880 564118756 /nfs/dbraw/zinc/11/87/56/564118756.db2.gz XAFSJFHQTAEWQB-UHFFFAOYSA-N 0 2 333.347 4.795 50 30 EJEALN CCCCCCCCCCn1c2ccccc2c2[nH][nH]c(=O)c2c1=O ZINC000002335074 564132366 /nfs/dbraw/zinc/13/23/66/564132366.db2.gz JDLQCEMUANESRF-UHFFFAOYSA-N 0 2 341.455 4.724 50 30 EJEALN Cc1ccc(C=NNc2ccc3c(Cl)cc(Cl)c(O)c3n2)o1 ZINC000003909663 210092526 /nfs/dbraw/zinc/09/25/26/210092526.db2.gz JIPSARVZASADMM-CNHKJKLMSA-N 0 2 336.178 4.595 50 30 EJEALN Cc1ccc(CN=Nc2ccc3c(Cl)cc(Cl)c(O)c3n2)o1 ZINC000003909663 210092530 /nfs/dbraw/zinc/09/25/30/210092530.db2.gz JIPSARVZASADMM-CNHKJKLMSA-N 0 2 336.178 4.595 50 30 EJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000012428462 211378126 /nfs/dbraw/zinc/37/81/26/211378126.db2.gz KSNOXRWZSAYZRU-FBCYGCLPSA-N 0 2 344.676 4.723 50 30 EJEALN O/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000039280 563212692 /nfs/dbraw/zinc/21/26/92/563212692.db2.gz BNWQNTUYGZZTTP-MKMNVTDBSA-N 0 2 332.606 4.655 50 30 EJEALN O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000034864579 563919933 /nfs/dbraw/zinc/91/99/33/563919933.db2.gz AHBRXMCKSKIXSD-ORCRQEGFSA-N 0 2 338.146 4.503 50 30 EJEALN CCCCCCCCCC[NH2+][C@@H](c1ccccc1)[P@](=O)([O-])O ZINC000100706063 563994985 /nfs/dbraw/zinc/99/49/85/563994985.db2.gz JRUCEIRKFMFRKI-QGZVFWFLSA-N 0 2 327.405 4.593 50 30 EJEALN N#Cc1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1CCC2 ZINC000252463177 563997659 /nfs/dbraw/zinc/99/76/59/563997659.db2.gz ZLCCXOOZFJEICE-UHFFFAOYSA-N 0 2 337.231 4.871 50 30 EJEALN CN1C=C/C(=C/C=C\C=[NH+]c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252617629 563997992 /nfs/dbraw/zinc/99/79/92/563997992.db2.gz KXHNDTIROIZVQO-BMFLTICASA-N 0 2 330.387 4.690 50 30 EJEALN CC(C)c1csc(C(C#N)C(=O)c2coc(C3CCCCC3)n2)n1 ZINC000170600106 564109317 /nfs/dbraw/zinc/10/93/17/564109317.db2.gz DGUAYFAGTFBDFM-ZDUSSCGKSA-N 0 2 343.452 4.792 50 30 EJEALN C=CCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccc(Cl)cc1 ZINC000003267331 564156796 /nfs/dbraw/zinc/15/67/96/564156796.db2.gz ITMSOCINMVVZHB-UHFFFAOYSA-N 0 2 348.880 4.935 50 30 EJEALN CCCCOc1ccc(-c2cc(-c3ccc(C)o3)[nH]c(=O)c2C#N)cc1 ZINC000055104071 214273274 /nfs/dbraw/zinc/27/32/74/214273274.db2.gz MHSWJXBZSJYOEF-UHFFFAOYSA-N 0 2 348.402 4.661 50 30 EJEALN O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000034857800 212992438 /nfs/dbraw/zinc/99/24/38/212992438.db2.gz AUFJTTAFYROLBQ-ORCRQEGFSA-N 0 2 338.146 4.503 50 30 EJEALN Oc1c(Cl)cc(C=NNc2nc3ccccc3s2)cc1Cl ZINC000005046773 210374655 /nfs/dbraw/zinc/37/46/55/210374655.db2.gz UKNRBTLCZIUIKV-REZTVBANSA-N 0 2 338.219 4.755 50 30 EJEALN O=C1c2cc(Cl)ccc2O/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000299738262 257986180 /nfs/dbraw/zinc/98/61/80/257986180.db2.gz OUSCBMWCDOCWLD-ACAGNQJTSA-N 0 2 341.577 4.969 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1C=NNc1ccc2ccccc2n1 ZINC000004678240 563963836 /nfs/dbraw/zinc/96/38/36/563963836.db2.gz XEFHVLLTKLBEGD-DJKKODMXSA-N 0 2 332.190 4.693 50 30 EJEALN N#CC(C(=O)c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545002 564174073 /nfs/dbraw/zinc/17/40/73/564174073.db2.gz ICFDUTSEXYZPOO-ZDUSSCGKSA-N 0 2 336.416 4.648 50 30 EJEALN N#C[C@@H](C(=O)c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545002 564174074 /nfs/dbraw/zinc/17/40/74/564174074.db2.gz ICFDUTSEXYZPOO-ZDUSSCGKSA-N 0 2 336.416 4.648 50 30 EJEALN CCCCCCCCSc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000097957239 219064628 /nfs/dbraw/zinc/06/46/28/219064628.db2.gz FZVATMYUJAPKFK-UHFFFAOYSA-N 0 2 331.485 4.621 50 30 EJEALN O=C(/C=C/c1ccc(Cl)cc1)c1cc(Br)ccc1O ZINC000004252495 210153708 /nfs/dbraw/zinc/15/37/08/210153708.db2.gz ZUYIYJIJRUCPGH-XVNBXDOJSA-N 0 2 337.600 4.704 50 30 EJEALN CCCCCCCCCC[NH2+][C@H](c1ccccc1)[P@](=O)([O-])O ZINC000100706065 563994990 /nfs/dbraw/zinc/99/49/90/563994990.db2.gz JRUCEIRKFMFRKI-KRWDZBQOSA-N 0 2 327.405 4.593 50 30 EJEALN O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1O ZINC000036008856 213055475 /nfs/dbraw/zinc/05/54/75/213055475.db2.gz DDRQPEBYBNHDBR-RGVLZGJSSA-N 0 2 332.315 4.950 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1C=NNc1cccc2cccnc21 ZINC000004991267 210353070 /nfs/dbraw/zinc/35/30/70/210353070.db2.gz RJTGUNMALLHXFL-AWQFTUOYSA-N 0 2 332.190 4.693 50 30 EJEALN Cc1ccc(C(=O)C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1 ZINC000066545018 258011375 /nfs/dbraw/zinc/01/13/75/258011375.db2.gz JMDFETCHIKUWCX-AWEZNQCLSA-N 0 2 349.440 4.542 50 30 EJEALN Cc1cccc2oc(-c3cc(/N=C/c4ccccc4O)ccc3O)nc21 ZINC000000226531 563988954 /nfs/dbraw/zinc/98/89/54/563988954.db2.gz MLQNTCHVWIJDTK-WSDLNYQXSA-N 0 2 344.370 4.965 50 30 biogenic EJEALN O=C1C(=O)C(c2ccc(-c3ccccc3)cc2)=C(O)c2ccccc21 ZINC000000290945 209520624 /nfs/dbraw/zinc/52/06/24/209520624.db2.gz IHFLHZSBCRNHGG-UHFFFAOYSA-N 0 2 326.351 4.702 50 30 EJEALN O/N=C(\c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000013125634 564136022 /nfs/dbraw/zinc/13/60/22/564136022.db2.gz FYOHMKXNOOSMNU-RGVLZGJSSA-N 0 2 335.112 4.634 50 30 EJEALN O=C1c2cccc(Cl)c2O/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000299738208 563648912 /nfs/dbraw/zinc/64/89/12/563648912.db2.gz JQPRBCBTQILPTG-SDQBBNPISA-N 0 2 341.577 4.969 50 30 EJEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccccc1Cl ZINC000000226690 563988964 /nfs/dbraw/zinc/98/89/64/563988964.db2.gz KPBUNIFCSSZYTM-CNHKJKLMSA-N 0 2 339.178 4.975 50 30 EJEALN CN1C=C/C(=C/C=C/C=[NH+]c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252617630 564122185 /nfs/dbraw/zinc/12/21/85/564122185.db2.gz KXHNDTIROIZVQO-LZLWONGKSA-N 0 2 330.387 4.690 50 30 EJEALN O=[N+]([O-])c1cc(O)cc(/C=N/c2c3ccccc3nc3ccccc32)c1 ZINC000004117438 564160665 /nfs/dbraw/zinc/16/06/65/564160665.db2.gz HWZLLAYWOPPYOT-CIAFOILYSA-N 0 2 343.342 4.752 50 30 EJEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(Cl)cc1 ZINC000000050801 209390126 /nfs/dbraw/zinc/39/01/26/209390126.db2.gz GYRBGUMOISDJLM-CNHKJKLMSA-N 0 2 339.178 4.975 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccnn1-c1ccccc1 ZINC000001045286 563370127 /nfs/dbraw/zinc/37/01/27/563370127.db2.gz VINGOKLIUYNJBA-VXLYETTFSA-N 0 2 332.190 4.635 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000004491425 563503539 /nfs/dbraw/zinc/50/35/39/563503539.db2.gz IVSQYOFNPGONTE-REZTVBANSA-N 0 2 338.219 4.755 50 30 EJEALN Cc1ccc2oc(-c3cc(/N=C/c4ccccc4O)ccc3O)nc2c1 ZINC000003066478 563631860 /nfs/dbraw/zinc/63/18/60/563631860.db2.gz MBOCPQVOPRLSHA-WSDLNYQXSA-N 0 2 344.370 4.965 50 30 EJEALN O=C(/C=C/c1ccc(Br)cc1)c1cc(Cl)ccc1O ZINC000072333041 563936072 /nfs/dbraw/zinc/93/60/72/563936072.db2.gz OOFMASRZPRVDLJ-XVNBXDOJSA-N 0 2 337.600 4.704 50 30 EJEALN O=C(/C=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000033462757 563992190 /nfs/dbraw/zinc/99/21/90/563992190.db2.gz AUFJTTAFYROLBQ-KTAJNNJTSA-N 0 2 338.146 4.503 50 30 EJEALN O=C(/C=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000033466863 563992235 /nfs/dbraw/zinc/99/22/35/563992235.db2.gz AHBRXMCKSKIXSD-KTAJNNJTSA-N 0 2 338.146 4.503 50 30 EJEALN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004119250 210124456 /nfs/dbraw/zinc/12/44/56/210124456.db2.gz WYSDZTNSQRTYIC-REZTVBANSA-N 0 2 325.151 4.666 50 30 EJEALN O=C(/C=C/c1ccccc1Cl)c1cc(Br)ccc1O ZINC000004865576 201360256 /nfs/dbraw/zinc/36/02/56/201360256.db2.gz BQJVXUYWOVQBDT-FNORWQNLSA-N 0 2 337.600 4.704 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1nc2c(s1)CCCC2 ZINC000100460303 206242730 /nfs/dbraw/zinc/24/27/30/206242730.db2.gz JMJQKTMGJVWIEV-REZTVBANSA-N 0 2 327.236 4.785 50 30 EJEALN Cc1ccc(C(=O)C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1 ZINC000066545017 258011176 /nfs/dbraw/zinc/01/11/76/258011176.db2.gz JMDFETCHIKUWCX-CQSZACIVSA-N 0 2 349.440 4.542 50 30 EJEALN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000004132704 210127899 /nfs/dbraw/zinc/12/78/99/210127899.db2.gz FRTXYXRGIDLZLN-DJKKODMXSA-N 0 2 348.786 4.708 50 30 EJEALN CCCCCCC[C@H]1C(=O)N(C(=O)c2ccc(Cl)cc2)N=C1C ZINC000095719305 563977659 /nfs/dbraw/zinc/97/76/59/563977659.db2.gz RJPIJOHWFZGRER-MRXNPFEDSA-N 0 2 334.847 4.675 50 30 EJEALN C=CCn1c(=O)c2c(-c3ccccc3Cl)csc2[nH]c1=S ZINC000000180432 564074508 /nfs/dbraw/zinc/07/45/08/564074508.db2.gz XTCDCDFBDIWCDJ-UHFFFAOYSA-N 0 2 334.853 4.627 50 30 EJEALN Oc1c(Cl)cc(Cl)cc1C=NNc1cccc2cccnc21 ZINC000252626995 564123366 /nfs/dbraw/zinc/12/33/66/564123366.db2.gz RJTGUNMALLHXFL-UHFFFAOYSA-N 0 2 332.190 4.693 50 30 EJEALN Cc1ccc(C)c(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)c1 ZINC000000226697 563988943 /nfs/dbraw/zinc/98/89/43/563988943.db2.gz VBRYUBRMRXPWIP-UFWORHAWSA-N 0 2 332.787 4.938 50 30 EJEALN O=C(/C=C/c1cc2ccccc2o1)c1cc(Br)ccc1O ZINC000004862991 563992139 /nfs/dbraw/zinc/99/21/39/563992139.db2.gz PDAXBDUDVCNQTP-SOFGYWHQSA-N 0 2 343.176 4.797 50 30 EJEALN