smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C2=Cc3ccccc3O[C@H]2CC/C1=C\c1ccccc1[O-] ZINC000040897183 183147001 /nfs/dbraw/zinc/14/70/01/183147001.db2.gz MUEAZARQGKQKKJ-LSSBLYJVSA-N -1 3 304.345 3.983 1 30 DHEFHM C[C@H](Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1[O-] ZINC000005115948 181204989 /nfs/dbraw/zinc/20/49/89/181204989.db2.gz SBUFZXRNKJQHLD-YMVIQGDUSA-N -1 3 305.381 3.584 1 30 DHEFHM CC(=NNC([S-])=Nc1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000040563838 183103243 /nfs/dbraw/zinc/10/32/43/183103243.db2.gz YXCDCIJAJCFIGF-DHDCSXOGSA-N -1 3 320.399 3.778 1 30 DHEFHM CCCCCCCCc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000003653609 181044454 /nfs/dbraw/zinc/04/44/54/181044454.db2.gz WODMQPQPAYKMLD-UHFFFAOYSA-N -1 3 315.417 3.710 1 30 DHEFHM CC1=CC2C3=C(OC(C)(C)[C@@H]2CC1)C(=O)c1cc([O-])ccc1C3=O ZINC000014612330 560223058 /nfs/dbraw/zinc/22/30/58/560223058.db2.gz VDAPGBHGKOVYLA-HUUCEWRRSA-N -1 3 324.376 3.807 1 30 biogenic,in-vitro DHEFHM COc1ccc(/C(=N/[O-])Nc2cccc(C(F)(F)F)c2)cc1 ZINC000072141511 191049503 /nfs/dbraw/zinc/04/95/03/191049503.db2.gz AZFPJKQXRMHXJY-UHFFFAOYSA-N -1 3 310.275 3.962 1 30 DHEFHM COc1cc2ncc(C#N)c(Nc3cccc([O-])c3)c2cc1OC ZINC000013812941 181900606 /nfs/dbraw/zinc/90/06/06/181900606.db2.gz IKUBPVIBISSEJV-UHFFFAOYSA-N -1 3 321.336 3.573 1 30 DHEFHM [O-]c1cc(O)ccc1C=NNc1ccnc2cc(Cl)ccc21 ZINC000004868373 181166332 /nfs/dbraw/zinc/16/63/32/181166332.db2.gz DDGSJRFLFFVFST-DJKKODMXSA-N -1 3 313.744 3.745 1 30 DHEFHM CCN(CC)c1ccc(/C=N/c2nc3ccccc3[nH]2)c([O-])c1 ZINC000005178631 181213943 /nfs/dbraw/zinc/21/39/43/181213943.db2.gz DJHYTFGYAWFDSR-XDHOZWIPSA-N -1 3 308.385 3.865 1 30 DHEFHM N#C[C@@H](Cc1ccc([O-])c(Br)c1)c1ccc(O)cc1 ZINC000040877828 183145024 /nfs/dbraw/zinc/14/50/24/183145024.db2.gz DOASXVJVJMMOIU-GFCCVEGCSA-N -1 3 318.170 3.710 1 30 DHEFHM C=C1c2c(cc3n(C)c4ccccc4c([O-])c-3c2=O)OC1(C)C ZINC000005734221 181278716 /nfs/dbraw/zinc/27/87/16/181278716.db2.gz ABCWGWBKQHODBV-UHFFFAOYSA-N -1 3 307.349 3.582 1 30 DHEFHM C=C1c2c(cc3c(c2[O-])c(=O)c2ccccc2n3C)OC1(C)C ZINC000005734221 181278719 /nfs/dbraw/zinc/27/87/19/181278719.db2.gz ABCWGWBKQHODBV-UHFFFAOYSA-N -1 3 307.349 3.582 1 30 DHEFHM CCn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccncc2)n1 ZINC000040425447 183064973 /nfs/dbraw/zinc/06/49/73/183064973.db2.gz NKZJAMWPVQZVFM-RELWKKBWSA-N -1 3 318.380 3.757 1 30 DHEFHM CC(=O)n1cc([C@@H]2OC([O-])=C(C)C(=O)C2(C)C)c2ccccc21 ZINC000004197108 181084380 /nfs/dbraw/zinc/08/43/80/181084380.db2.gz DIUAJGUUDPHCKH-INIZCTEOSA-N -1 3 313.353 3.758 1 30 DHEFHM CC(=O)n1cc([C@@H]2OC(=O)C(C)=C([O-])C2(C)C)c2ccccc21 ZINC000004197108 181084382 /nfs/dbraw/zinc/08/43/82/181084382.db2.gz DIUAJGUUDPHCKH-INIZCTEOSA-N -1 3 313.353 3.758 1 30 DHEFHM O=C1C2=Cc3ccccc3O[C@@H]2CC/C1=C\c1ccccc1[O-] ZINC000040897185 183147445 /nfs/dbraw/zinc/14/74/45/183147445.db2.gz MUEAZARQGKQKKJ-FERCGXDMSA-N -1 3 304.345 3.983 1 30 DHEFHM CC(=O)n1cc([C@H]2OC([O-])=C(C)C(=O)C2(C)C)c2ccccc21 ZINC000004197107 181084711 /nfs/dbraw/zinc/08/47/11/181084711.db2.gz DIUAJGUUDPHCKH-MRXNPFEDSA-N -1 3 313.353 3.758 1 30 DHEFHM CC(=O)n1cc([C@H]2OC(=O)C(C)=C([O-])C2(C)C)c2ccccc21 ZINC000004197107 181084714 /nfs/dbraw/zinc/08/47/14/181084714.db2.gz DIUAJGUUDPHCKH-MRXNPFEDSA-N -1 3 313.353 3.758 1 30 DHEFHM C=CCOc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040893917 183147288 /nfs/dbraw/zinc/14/72/88/183147288.db2.gz JRSKBAIJZYJGRB-UHFFFAOYSA-N -1 3 319.364 3.663 1 30 DHEFHM C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])c(F)cc4[C@H]3CC[C@@]21C ZINC000005764427 181281496 /nfs/dbraw/zinc/28/14/96/181281496.db2.gz OYMVHYFNQJXFGQ-BKRJIHRRSA-N -1 3 314.400 3.752 1 30 DHEFHM N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1c([O-])cccc12 ZINC000040954299 183150773 /nfs/dbraw/zinc/15/07/73/183150773.db2.gz FHDUKYJPYIDIJV-UHFFFAOYSA-N -1 3 312.328 3.901 1 30 DHEFHM CC(C)(C)[C@@H](CCCCC(=O)N[O-])CC(=O)Nc1ccccc1 ZINC000095562661 185379858 /nfs/dbraw/zinc/37/98/58/185379858.db2.gz JRMBLOKETNNOQB-AWEZNQCLSA-N -1 3 320.433 3.743 1 30 DHEFHM N#C[C@H](Cc1ccc([O-])c(Br)c1)c1ccc(O)cc1 ZINC000040877825 183145567 /nfs/dbraw/zinc/14/55/67/183145567.db2.gz DOASXVJVJMMOIU-LBPRGKRZSA-N -1 3 318.170 3.710 1 30 DHEFHM O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc([O-])c21 ZINC000003644852 181043647 /nfs/dbraw/zinc/04/36/47/181043647.db2.gz LVOXAJYEGVDSQA-UHFFFAOYSA-N -1 3 316.312 3.922 1 30 biogenic,in-vitro DHEFHM O=C1c2ccccc2O/C1=C\c1cc(Br)ccc1[O-] ZINC000095576936 185380659 /nfs/dbraw/zinc/38/06/59/185380659.db2.gz AUKZKXDRMUZVNF-ZSOIEALJSA-N -1 3 317.138 3.771 1 30 DHEFHM CCCCOC(=O)c1c([O-])csc1Nc1ccc(C)c(C)c1 ZINC000101701138 193837070 /nfs/dbraw/zinc/83/70/70/193837070.db2.gz SMNLUMIFMWJVMH-UHFFFAOYSA-N -1 3 319.426 3.586 1 30 DHEFHM CN([O-])C(=O)/C=C/c1ccc(OCc2cccc(Cl)c2)cc1 ZINC000005579249 181259619 /nfs/dbraw/zinc/25/96/19/181259619.db2.gz NWYOAEXHNMHWPG-JXMROGBWSA-N -1 3 317.772 3.780 1 30 DHEFHM [O-]c1ccc2ccccc2c1/C=N/CCc1ccc(O)c(O)c1 ZINC000040975881 183153936 /nfs/dbraw/zinc/15/39/36/183153936.db2.gz XMIANJPETBQODT-UDWIEESQSA-N -1 3 307.349 3.618 1 30 DHEFHM