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@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000568826 563866376 /nfs/dbraw/zinc/86/63/76/563866376.db2.gz UIULIUQXDGTJLY-JZOCJUILSA-N 0 1 322.235 5.963 40 30 DKEBMN CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000568828 563866284 /nfs/dbraw/zinc/86/62/84/563866284.db2.gz UIULIUQXDGTJLY-KKBVUKDESA-N 0 1 322.235 5.963 40 30 DKEBMN CCCCCCCCN[C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000001595267 257231374 /nfs/dbraw/zinc/23/13/74/257231374.db2.gz BZSHZPOAKSMPBL-OAQYLSRUSA-N 0 1 323.480 5.561 40 30 DKEBMN CCCCCCC(=O)/C=C/c1cc(Cl)cc(Cl)c1O ZINC000002024972 331468609 /nfs/dbraw/zinc/46/86/09/331468609.db2.gz ZGQITKOUYBAHEN-BQYQJAHWSA-N 0 1 301.213 5.252 40 30 DKEBMN CCCCCCCCCCOc1c(/C=N/O)cccc1OC ZINC000003205110 563942757 /nfs/dbraw/zinc/94/27/57/563942757.db2.gz KCMFWMOKMXDNCO-XDJHFCHBSA-N 0 1 307.434 5.023 40 30 DKEBMN Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccccc2)cc1 ZINC000003685004 335011853 /nfs/dbraw/zinc/01/18/53/335011853.db2.gz XGOYIAMBHATZQR-UHFFFAOYSA-N 0 1 300.405 5.494 40 30 DKEBMN C(NNc1ccccc1)=C1c2ccccc2N=C1c1ccccc1 ZINC000004713938 181141177 /nfs/dbraw/zinc/14/11/77/181141177.db2.gz ARIIZXOFESAGHK-QTCOBDOFSA-N 0 1 311.388 5.003 40 30 DKEBMN CC(N=Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000004921815 181172885 /nfs/dbraw/zinc/17/28/85/181172885.db2.gz SFFDBSQLEYPYAQ-KEBDBYFISA-N 0 1 312.722 5.195 40 30 DKEBMN COc1ccc(NC(=Nc2ccccc2C)c2ccccc2)cc1 ZINC000005337847 181230938 /nfs/dbraw/zinc/23/09/38/181230938.db2.gz FINKOVCCGWCFOT-UHFFFAOYSA-N 0 1 316.404 5.194 40 30 DKEBMN Cc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000005543220 181255516 /nfs/dbraw/zinc/25/55/16/181255516.db2.gz NEZAKLIDLWQJBI-QGMBQPNBSA-N 0 1 313.615 5.401 40 30 DKEBMN Cc1ccc(C(C)N=Nc2ccnc3cc(Cl)ccc23)cc1C ZINC000005571038 181258324 /nfs/dbraw/zinc/25/83/24/181258324.db2.gz ZBWUNOGXFMSPPQ-HYARGMPZSA-N 0 1 323.827 5.341 40 30 DKEBMN Cc1ccc(/N=C(\Nc2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000005588048 181261144 /nfs/dbraw/zinc/26/11/44/181261144.db2.gz FWXBRHDKESQOMG-UHFFFAOYSA-N 0 1 314.432 5.802 40 30 DKEBMN COc1ccc(NC(=Nc2ccc(C)cc2)c2ccccc2)cc1 ZINC000005588095 181261280 /nfs/dbraw/zinc/26/12/80/181261280.db2.gz QDUGVPOSJOVLMH-UHFFFAOYSA-N 0 1 316.404 5.194 40 30 DKEBMN Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccc(O)cc2)cc1 ZINC000005588199 181261079 /nfs/dbraw/zinc/26/10/79/181261079.db2.gz FXJFGFFTWIFIQD-UHFFFAOYSA-N 0 1 316.404 5.199 40 30 DKEBMN Cc1ccc(N=C(Nc2ccccc2C)c2ccccc2)cc1 ZINC000005588209 181261252 /nfs/dbraw/zinc/26/12/52/181261252.db2.gz JRENNDVRGKQXMM-UHFFFAOYSA-N 0 1 300.405 5.494 40 30 DKEBMN COc1ccccc1NC(=Nc1ccc(C)cc1)c1ccccc1 ZINC000005588211 181261270 /nfs/dbraw/zinc/26/12/70/181261270.db2.gz FSHVCXWXJHLNFT-UHFFFAOYSA-N 0 1 316.404 5.194 40 30 DKEBMN Cc1cccc(NC(=Nc2ccccc2C)c2ccccc2)c1 ZINC000005589440 181261473 /nfs/dbraw/zinc/26/14/73/181261473.db2.gz SSYPHQMJFJOITQ-UHFFFAOYSA-N 0 1 300.405 5.494 40 30 DKEBMN CC(=NNc1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1 ZINC000006312675 181328430 /nfs/dbraw/zinc/32/84/30/181328430.db2.gz OBCUQRSXWZBIIH-FYJGNVAPSA-N 0 1 323.465 5.430 40 30 DKEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1 ZINC000006312675 181328427 /nfs/dbraw/zinc/32/84/27/181328427.db2.gz OBCUQRSXWZBIIH-FYJGNVAPSA-N 0 1 323.465 5.430 40 30 DKEBMN Oc1c(Cl)cc(Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000006505214 181346432 /nfs/dbraw/zinc/34/64/32/181346432.db2.gz KXGNRPYQGFXSPD-AWQFTUOYSA-N 0 1 324.251 5.087 40 30 DKEBMN FC(F)(F)c1ccc(Cl)c(N=NC2CCc3ccccc32)c1 ZINC000006536991 181351743 /nfs/dbraw/zinc/35/17/43/181351743.db2.gz KORJLVFNWXETNO-KGENOOAVSA-N 0 1 324.733 5.121 40 30 DKEBMN Cc1ccc(NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 ZINC000006546338 181352758 /nfs/dbraw/zinc/35/27/58/181352758.db2.gz CXIFNQCNRJRONC-UHFFFAOYSA-N 0 1 300.405 5.494 40 30 DKEBMN COc1ccc(NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 ZINC000006546340 181352791 /nfs/dbraw/zinc/35/27/91/181352791.db2.gz ZJUHUHCIVHSDPM-UHFFFAOYSA-N 0 1 316.404 5.194 40 30 DKEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000012652446 563928774 /nfs/dbraw/zinc/92/87/74/563928774.db2.gz LEPLXYCVJIMSSP-FYJGNVAPSA-N 0 1 317.417 5.286 40 30 DKEBMN CC(=NNc1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000012652446 563928772 /nfs/dbraw/zinc/92/87/72/563928772.db2.gz LEPLXYCVJIMSSP-FYJGNVAPSA-N 0 1 317.417 5.286 40 30 DKEBMN C(=Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1 ZINC000013306898 563380033 /nfs/dbraw/zinc/38/00/33/563380033.db2.gz CPZIOCYLFZUHCV-XDHOZWIPSA-N 0 1 303.390 5.042 40 30 DKEBMN CCCCCCC(=O)/C=C\c1cc(Cl)cc(Cl)c1O ZINC000017107672 519948556 /nfs/dbraw/zinc/94/85/56/519948556.db2.gz ZGQITKOUYBAHEN-FPLPWBNLSA-N 0 1 301.213 5.252 40 30 DKEBMN Clc1ccc(C=NNc2nc3ccccc3s2)c(Cl)c1 ZINC000017302725 182082341 /nfs/dbraw/zinc/08/23/41/182082341.db2.gz YUPRYQYVCWVVLK-IUXPMGMMSA-N 0 1 322.220 5.049 40 30 DKEBMN Clc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1Cl ZINC000031628486 182618215 /nfs/dbraw/zinc/61/82/15/182618215.db2.gz ASMRUCJMYFRMHJ-IUXPMGMMSA-N 0 1 322.220 5.049 40 30 DKEBMN CC(N=Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000033411573 563873571 /nfs/dbraw/zinc/87/35/71/563873571.db2.gz SFFDBSQLEYPYAQ-JMIUGGIZSA-N 0 1 312.722 5.195 40 30 DKEBMN FC(F)(F)c1ccc(Cl)c(N=NC2CCc3ccccc32)c1 ZINC000033492378 563725186 /nfs/dbraw/zinc/72/51/86/563725186.db2.gz KORJLVFNWXETNO-STZFKDTASA-N 0 1 324.733 5.121 40 30 DKEBMN CC(=NNc1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1 ZINC000033788249 518456037 /nfs/dbraw/zinc/45/60/37/518456037.db2.gz OBCUQRSXWZBIIH-BKUYFWCQSA-N 0 1 323.465 5.430 40 30 DKEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1 ZINC000033788249 518456032 /nfs/dbraw/zinc/45/60/32/518456032.db2.gz OBCUQRSXWZBIIH-BKUYFWCQSA-N 0 1 323.465 5.430 40 30 DKEBMN C=C[C@H](C)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034162294 563857659 /nfs/dbraw/zinc/85/76/59/563857659.db2.gz CECQIOLGVLJTEN-IBGZPJMESA-N 0 1 313.444 5.143 40 30 DKEBMN Cc1ccc(C(C)N=Nc2ccnc3cc(Cl)ccc23)cc1C ZINC000034869038 518452813 /nfs/dbraw/zinc/45/28/13/518452813.db2.gz ZBWUNOGXFMSPPQ-HMAPJEAMSA-N 0 1 323.827 5.341 40 30 DKEBMN CCCCCCCCCCCCCCCCN1CCOCC1 ZINC000059200550 563961656 /nfs/dbraw/zinc/96/16/56/563961656.db2.gz JCTYXESWNZITDY-UHFFFAOYSA-N 0 1 311.554 5.800 40 30 DKEBMN CCCCCCCCCCCC1=NCCc2cc(F)ccc21 ZINC000072399848 563503832 /nfs/dbraw/zinc/50/38/32/563503832.db2.gz NMHWQPDBDLNIJE-UHFFFAOYSA-N 0 1 303.465 6.092 40 30 in-vitro DKEBMN CCCCCCCC/C=C\CCCCCCCC(=O)C=C(C)O ZINC000095787100 185384090 /nfs/dbraw/zinc/38/40/90/185384090.db2.gz NOFWUNDRGNPPMV-KHPPLWFESA-N 0 1 322.533 6.572 40 30 DKEBMN C(NNc1ccccc1)=C1c2ccccc2N=C1c1ccccc1 ZINC000100531228 563551423 /nfs/dbraw/zinc/55/14/23/563551423.db2.gz ARIIZXOFESAGHK-OMNSNBSWSA-N 0 1 311.388 5.003 40 30 DKEBMN CCCCCCCCN[C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000100693336 563552743 /nfs/dbraw/zinc/55/27/43/563552743.db2.gz BZSHZPOAKSMPBL-NRFANRHFSA-N 0 1 323.480 5.561 40 30 DKEBMN CCCCCCCCCCCCc1ccc(C(=O)/C=N\O)cc1 ZINC000100924933 563554239 /nfs/dbraw/zinc/55/42/39/563554239.db2.gz OIOYVXNLOUYMEY-FXBPSFAMSA-N 0 1 317.473 5.793 40 30 DKEBMN CCCCCCCC/C=C/CCCCCCCC(=O)C=C(C)O ZINC000104048886 563562189 /nfs/dbraw/zinc/56/21/89/563562189.db2.gz NOFWUNDRGNPPMV-ZHACJKMWSA-N 0 1 322.533 6.572 40 30 DKEBMN Cc1cc2sc([N-][NH+]=C3CCCc4ccccc43)nc2c(C)c1 ZINC000253495872 563925815 /nfs/dbraw/zinc/92/58/15/563925815.db2.gz UEEAGCQGMFFQIH-PGMHBOJBSA-N 0 1 321.449 5.066 40 30 DKEBMN Cc1cc2sc(NN=C3CCCc4ccccc43)nc2c(C)c1 ZINC000253495872 563925814 /nfs/dbraw/zinc/92/58/14/563925814.db2.gz UEEAGCQGMFFQIH-PGMHBOJBSA-N 0 1 321.449 5.066 40 30 DKEBMN Cc1cc(/C=N/c2ccc(Cl)c(O)c2)c(C)n1-c1ccccc1 ZINC000408737890 257227471 /nfs/dbraw/zinc/22/74/71/257227471.db2.gz IWJMBCOZGKJIPJ-CIAFOILYSA-N 0 1 324.811 5.204 40 30 DKEBMN Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl ZINC000409200794 257221124 /nfs/dbraw/zinc/22/11/24/257221124.db2.gz JNIPHZZHXRSFAC-FYJGNVAPSA-N 0 1 323.779 5.589 40 30 DKEBMN