smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCSCc1ccc(CSCCC(=O)[O-])cc1 ZINC000006221549 181320440 /nfs/dbraw/zinc/32/04/40/181320440.db2.gz FYFLBAHOWFMEOA-UHFFFAOYSA-N -2 0 314.428 3.102 40 0 DGABRL O=C([O-])c1c([O-])cc(=O)oc1-c1ccc(Cl)cc1Cl ZINC000001720845 304217794 /nfs/dbraw/zinc/21/77/94/304217794.db2.gz WQCPXZBCEZGHGH-UHFFFAOYSA-N -2 0 301.081 3.017 40 0 DGABRL O=C([O-])C(CCc1ccccc1)(CCc1ccccc1)C(=O)[O-] ZINC000001748083 431238996 /nfs/dbraw/zinc/23/89/96/431238996.db2.gz LKYFYQXPFFFDCD-UHFFFAOYSA-N -2 0 312.365 3.408 40 0 DGABRL O=C([O-])C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1 ZINC000028541899 431707744 /nfs/dbraw/zinc/70/77/44/431707744.db2.gz CMFBGFRHPQTELQ-JQIJEIRASA-N -2 0 308.289 3.008 40 0 DGABRL O=C([O-])C[C@@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-] ZINC000004741210 304074706 /nfs/dbraw/zinc/07/47/06/304074706.db2.gz DOMPBMYFWLPPAP-ZDUSSCGKSA-N -2 0 310.305 3.105 40 0 DGABRL O=C([O-])CS[C@H](Nc1ccccc1C(=O)[O-])c1ccccc1 ZINC000001608946 304072852 /nfs/dbraw/zinc/07/28/52/304072852.db2.gz SQHWCKCVJMCALY-HNNXBMFYSA-N -2 0 317.366 3.313 40 0 DGABRL O=C([O-])CS[C@@H](Nc1ccccc1C(=O)[O-])c1ccccc1 ZINC000002045803 304072978 /nfs/dbraw/zinc/07/29/78/304072978.db2.gz SQHWCKCVJMCALY-OAHLLOKOSA-N -2 0 317.366 3.313 40 0 DGABRL O=C([O-])/C=C/c1cc(Br)c([O-])c(Br)c1 ZINC000002524646 304023352 /nfs/dbraw/zinc/02/33/52/304023352.db2.gz UEQYGMAVJOIRJG-OWOJBTEDSA-N -2 0 321.952 3.015 40 0 DGABRL O=C([O-])c1cc(C(=O)[O-])c2cc(OCc3ccccc3)ccc2n1 ZINC000013473778 431556972 /nfs/dbraw/zinc/55/69/72/431556972.db2.gz TVYZHPKNCIDPQV-UHFFFAOYSA-N -2 0 323.304 3.210 40 0 DGABRL CC(=O)CC[C@@H](C)CCCc1cccc(C(=O)[O-])c1C(=O)[O-] ZINC000219398135 1202565039 /nfs/dbraw/zinc/56/50/39/1202565039.db2.gz TVCWEUOMMJRDSK-NSHDSACASA-N -2 0 306.358 3.411 40 0 DGABRL O=C([O-])c1cc(=O)n(-c2ccccc2Sc2ccccc2)[n-]1 ZINC000217711191 201522536 /nfs/dbraw/zinc/52/25/36/201522536.db2.gz HHHVCPJBHIRVAP-UHFFFAOYSA-N -2 0 312.350 3.427 40 0 DGABRL Clc1cccc(C(Nc2nncs2)Nc2nncs2)c1 ZINC000001590497 431232105 /nfs/dbraw/zinc/23/21/05/431232105.db2.gz MFYRHMLCOUFXFA-UHFFFAOYSA-N -2 0 324.822 3.266 40 0 DGABRL Cc1cc2c(=O)cc(-c3ccc(O)cc3)oc2c(C(=O)[O-])c1C ZINC000001620489 431232229 /nfs/dbraw/zinc/23/22/29/431232229.db2.gz WGSGXJHQSGQOFW-UHFFFAOYSA-N -2 0 310.305 3.481 40 0 DGABRL O=C([O-])C[C@@H](SCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000016385023 431612927 /nfs/dbraw/zinc/61/29/27/431612927.db2.gz IKEGZLIUDXZRQE-SECBINFHSA-N -2 0 309.170 3.155 40 0 DGABRL O=C([O-])C[C@H](SCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000016385026 431613979 /nfs/dbraw/zinc/61/39/79/431613979.db2.gz IKEGZLIUDXZRQE-VIFPVBQESA-N -2 0 309.170 3.155 40 0 DGABRL COc1ccc2ccc3c(c2c1)CC[C@H](C(=O)[O-])[C@@H]3CC(=O)[O-] ZINC000001596015 295279126 /nfs/dbraw/zinc/27/91/26/295279126.db2.gz TXKQSMYGJLDMBI-GOEBONIOSA-N -2 0 314.337 3.054 40 0 DGABRL O=C([O-])C[C@H](C(=O)[O-])c1csc(-c2ccc(Cl)cc2)n1 ZINC000040165625 183042913 /nfs/dbraw/zinc/04/29/13/183042913.db2.gz IFIWZBXMIAIKSU-VIFPVBQESA-N -2 0 311.746 3.106 40 0 DGABRL O=P([O-])([O-])c1cc(-c2ccccc2)oc1-c1ccccc1 ZINC000001676057 431235230 /nfs/dbraw/zinc/23/52/30/431235230.db2.gz CIRRLLGWMFAUJB-UHFFFAOYSA-N -2 0 300.250 3.417 40 0 DGABRL O=C([O-])C[C@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-] ZINC000004741209 304082287 /nfs/dbraw/zinc/08/22/87/304082287.db2.gz DOMPBMYFWLPPAP-CYBMUJFWSA-N -2 0 310.305 3.105 40 0 DGABRL COc1ccc2ccc3c(c2c1)CC[C@@H](C(=O)[O-])[C@@H]3CC(=O)[O-] ZINC000005732159 295279133 /nfs/dbraw/zinc/27/91/33/295279133.db2.gz TXKQSMYGJLDMBI-GDBMZVCRSA-N -2 0 314.337 3.054 40 0 DGABRL O=C([O-])c1cnc(/C=C/c2cccc(C(=O)[O-])c2Cl)s1 ZINC000188748427 432744337 /nfs/dbraw/zinc/74/43/37/432744337.db2.gz ZJSMTPRHPXNLLI-SNAWJCMRSA-N -2 0 309.730 3.363 40 0 DGABRL C[C@@H](SCc1ccc(CS[C@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000006183443 181317687 /nfs/dbraw/zinc/31/76/87/181317687.db2.gz UUMQQJSRFZVGKG-NXEZZACHSA-N -2 0 314.428 3.099 40 0 DGABRL O=C([O-])C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1 ZINC000104145886 432014885 /nfs/dbraw/zinc/01/48/85/432014885.db2.gz CMFBGFRHPQTELQ-PEZBUJJGSA-N -2 0 308.289 3.008 40 0 DGABRL CC(=O)CC[C@H](C)CCCc1cccc(C(=O)[O-])c1C(=O)[O-] ZINC000219398205 1202565114 /nfs/dbraw/zinc/56/51/14/1202565114.db2.gz TVCWEUOMMJRDSK-LLVKDONJSA-N -2 0 306.358 3.411 40 0 DGABRL CCOc1cc(C(=O)[O-])ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000007604106 400105964 /nfs/dbraw/zinc/10/59/64/400105964.db2.gz ZAFUOWDINDGTIY-UHFFFAOYSA-N -2 0 316.309 3.061 40 0 DGABRL Cc1ccc(C(=O)[O-])c(Oc2ccccc2CC(=O)[O-])c1C ZINC000044137977 431872023 /nfs/dbraw/zinc/87/20/23/431872023.db2.gz QVNLAQHWWITQLH-UHFFFAOYSA-N -2 0 300.310 3.421 40 0 DGABRL C[C@@H](SCc1ccc(CS[C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000006182875 181317917 /nfs/dbraw/zinc/31/79/17/181317917.db2.gz UUMQQJSRFZVGKG-AOOOYVTPSA-N -2 0 314.428 3.099 40 0 DGABRL C[C@H](SCc1ccc(CS[C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000006182873 181317954 /nfs/dbraw/zinc/31/79/54/181317954.db2.gz UUMQQJSRFZVGKG-UWVGGRQHSA-N -2 0 314.428 3.099 40 0 DGABRL O=C([O-])c1cc2sc(-c3ccc(F)cc3)nc2c(C(=O)[O-])c1 ZINC000073635651 304229773 /nfs/dbraw/zinc/22/97/73/304229773.db2.gz AUARPYCSZPFCCL-UHFFFAOYSA-N -2 0 317.297 3.499 40 0 DGABRL O=C([O-])c1ccc(COc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000007604089 431357836 /nfs/dbraw/zinc/35/78/36/431357836.db2.gz BUNZDNLCAHRSGL-UHFFFAOYSA-N -2 0 306.701 3.315 40 0 DGABRL COc1ccc2ccc3c(c2c1)CC[C@@H](C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001596012 295279137 /nfs/dbraw/zinc/27/91/37/295279137.db2.gz TXKQSMYGJLDMBI-ZBFHGGJFSA-N -2 0 314.337 3.054 40 0 DGABRL O=C([O-])C[C@@H](C(=O)[O-])c1csc(-c2ccc(Cl)cc2)n1 ZINC000040165624 183042525 /nfs/dbraw/zinc/04/25/25/183042525.db2.gz IFIWZBXMIAIKSU-SECBINFHSA-N -2 0 311.746 3.106 40 0 DGABRL COc1ccc2ccc3c(c2c1)CC[C@H](C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001596014 295279269 /nfs/dbraw/zinc/27/92/69/295279269.db2.gz TXKQSMYGJLDMBI-HOCLYGCPSA-N -2 0 314.337 3.054 40 0 DGABRL O=C([O-])c1ccc(COc2ccc(C(=O)[O-])cc2Cl)cc1 ZINC000007604093 431357877 /nfs/dbraw/zinc/35/78/77/431357877.db2.gz VDPBTDMFXYLIJS-UHFFFAOYSA-N -2 0 306.701 3.315 40 0 DGABRL