smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2ccccc2c1Br ZINC000000001318 183284278 /nfs/dbraw/zinc/28/42/78/183284278.db2.gz FQJZPYXGPYJJIH-UHFFFAOYSA-N -1 1 223.069 3.308 50 0 BGAAMM O=c1cccc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000000057676 342672085 /nfs/dbraw/zinc/67/20/85/342672085.db2.gz IYBLVRRCNVHZQJ-UHFFFAOYSA-N -1 1 238.242 3.166 50 0 biogenic,in-vivo BGAAMM O=C1C[C@H](c2ccccc2)Oc2cc([O-])ccc21 ZINC000000057919 342672117 /nfs/dbraw/zinc/67/21/17/342672117.db2.gz SWAJPHCXKPCPQZ-CQSZACIVSA-N -1 1 240.258 3.099 50 0 biogenic,in-vivo BGAAMM O=C1C[C@@H](c2ccccc2)Oc2cc([O-])ccc21 ZINC000000057920 353784545 /nfs/dbraw/zinc/78/45/45/353784545.db2.gz SWAJPHCXKPCPQZ-AWEZNQCLSA-N -1 1 240.258 3.099 50 0 biogenic,in-vivo BGAAMM Cc1ccc(NC(=O)c2ccccc2[O-])cc1C ZINC000000072653 342672734 /nfs/dbraw/zinc/67/27/34/342672734.db2.gz ZRRFHELZLAVFFL-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM O=C(Cc1ccc(Cl)cc1)c1ccc([O-])cc1 ZINC000000076025 182035705 /nfs/dbraw/zinc/03/57/05/182035705.db2.gz STMXDGLZXDOVJG-UHFFFAOYSA-N -1 1 246.693 3.471 50 0 BGAAMM Cn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000000090959 342674024 /nfs/dbraw/zinc/67/40/24/342674024.db2.gz WBHKPLKLHZOBRB-UHFFFAOYSA-N -1 1 247.367 3.442 50 0 BGAAMM CCOc1ccc(-c2n[n-]c(=S)n2CC)cc1 ZINC000000107530 342674605 /nfs/dbraw/zinc/67/46/05/342674605.db2.gz WEKYVARPSFWPBN-UHFFFAOYSA-N -1 1 249.339 3.026 50 0 BGAAMM Cc1ccc(Oc2c(C)[nH]c(=S)[n-]c2=O)cc1 ZINC000000123385 383829429 /nfs/dbraw/zinc/82/94/29/383829429.db2.gz XYHXDAMNPHAFMN-UHFFFAOYSA-N -1 1 248.307 3.254 50 0 BGAAMM O=C(c1ccc([O-])cc1)c1ccc(Cl)cc1 ZINC000000155545 342677610 /nfs/dbraw/zinc/67/76/10/342677610.db2.gz RUETVLNXAGWCDS-UHFFFAOYSA-N -1 1 232.666 3.277 50 0 in-vitro BGAAMM O=c1cc(-c2ccccc2)c2ccc([O-])cc2o1 ZINC000000162733 359618859 /nfs/dbraw/zinc/61/88/59/359618859.db2.gz IVJMJRRORVMRJJ-UHFFFAOYSA-N -1 1 238.242 3.166 50 0 in-vivo BGAAMM Cc1cc(Br)cc(Cl)c1[O-] ZINC000000164586 342678684 /nfs/dbraw/zinc/67/86/84/342678684.db2.gz IDDUDPYBPXKGCP-UHFFFAOYSA-N -1 1 221.481 3.117 50 0 BGAAMM S=c1s[n-]nc1-c1ccc(Cl)cc1 ZINC000000168607 183316631 /nfs/dbraw/zinc/31/66/31/183316631.db2.gz STGPCGOOAJRAQW-UHFFFAOYSA-N -1 1 228.729 3.147 50 0 BGAAMM O=c1oc2c(cc([O-])cc2-c2ccccc2)s1 ZINC000000226279 322808962 /nfs/dbraw/zinc/80/89/62/322808962.db2.gz GCYISWXUCYMBSW-UHFFFAOYSA-N -1 1 244.271 3.227 50 0 BGAAMM Cc1[nH]c2ccc(-c3n[n-]c(=S)[nH]3)cc2c1C ZINC000000264335 344665838 /nfs/dbraw/zinc/66/58/38/344665838.db2.gz ITOGIVCMPNIIHB-UHFFFAOYSA-N -1 1 244.323 3.232 50 0 BGAAMM Cc1ccc(C(=O)c2ccc([O-])cc2)cc1C ZINC000000284513 711935418 /nfs/dbraw/zinc/93/54/18/711935418.db2.gz BGZODRAEVZEVJD-UHFFFAOYSA-N -1 1 226.275 3.240 50 0 BGAAMM Cc1cc(C)cc(NC(=O)c2ccccc2[O-])c1 ZINC000000318507 342683278 /nfs/dbraw/zinc/68/32/78/342683278.db2.gz ACHGACVMWGAWDV-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM CC(C)=CCc1cc(C(C)=O)ccc1[O-] ZINC000000338221 388572676 /nfs/dbraw/zinc/57/26/76/388572676.db2.gz QJAPFSSVKIZTMR-UHFFFAOYSA-N -1 1 204.269 3.104 50 0 endogenous,in-man BGAAMM [O-]c1cc(Cl)c(Br)c(Cl)c1 ZINC000000338757 183256882 /nfs/dbraw/zinc/25/68/82/183256882.db2.gz WESPEUKZHWMEIQ-UHFFFAOYSA-N -1 1 241.899 3.462 50 0 BGAAMM Cc1cc(=O)n(-c2ccc(Cl)cc2Cl)[n-]1 ZINC000000344604 168134631 /nfs/dbraw/zinc/13/46/31/168134631.db2.gz ANOHDFYLKCWXDW-UHFFFAOYSA-N -1 1 243.093 3.106 50 0 BGAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(C)C ZINC000000383210 177581100 /nfs/dbraw/zinc/58/11/00/177581100.db2.gz AHPCHBRKGPANTM-UHFFFAOYSA-N -1 1 246.306 3.396 50 0 BGAAMM Cc1cccc(C)c1NC(=O)c1ccccc1[O-] ZINC000000394251 179042078 /nfs/dbraw/zinc/04/20/78/179042078.db2.gz OEVSZXUCOOWVOO-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM CCC(=O)c1ccc([O-])c(CC=C(C)C)c1 ZINC000000481576 168256624 /nfs/dbraw/zinc/25/66/24/168256624.db2.gz UVROICCSQKWCTF-UHFFFAOYSA-N -1 1 218.296 3.494 50 0 BGAAMM Cc1ccc(C)c(NC(=O)c2ccccc2[O-])c1 ZINC000000494499 178482139 /nfs/dbraw/zinc/48/21/39/178482139.db2.gz MDOLUNIFQDWRTD-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM CCn1c(=S)[n-]nc1C1CCCCC1 ZINC000000561037 172143892 /nfs/dbraw/zinc/14/38/92/172143892.db2.gz RKGIOAVPPNZOQR-UHFFFAOYSA-N -1 1 211.334 3.008 50 0 BGAAMM Cc1cccc(NC(=O)c2ccccc2[O-])c1C ZINC000000860185 342693872 /nfs/dbraw/zinc/69/38/72/342693872.db2.gz BRCULNLBELTSHR-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM O=C1[N-]C(=S)SC1=Cc1cccs1 ZINC000001267182 183024260 /nfs/dbraw/zinc/02/42/60/183024260.db2.gz XLYORYAUKZCBPS-GQCTYLIASA-N -1 1 227.335 3.077 50 0 BGAAMM O=C(Nc1ccccc1Cl)c1ccccc1[O-] ZINC000001691663 182379061 /nfs/dbraw/zinc/37/90/61/182379061.db2.gz KFIQAGIXMXTUIM-UHFFFAOYSA-N -1 1 247.681 3.298 50 0 BGAAMM CCCCCSc1nc(CCC)cc(=O)[n-]1 ZINC000001770558 367676043 /nfs/dbraw/zinc/67/60/43/367676043.db2.gz ZANFONJFMICXPG-UHFFFAOYSA-N -1 1 240.372 3.005 50 0 BGAAMM O=C(Nc1ccc(Cl)cc1)c1ccccc1[O-] ZINC000001848306 182354680 /nfs/dbraw/zinc/35/46/80/182354680.db2.gz BSNNYLFMWONSIV-UHFFFAOYSA-N -1 1 247.681 3.298 50 0 BGAAMM CCCCCCc1cc(C=O)c(O)cc1[O-] ZINC000001883564 342713284 /nfs/dbraw/zinc/71/32/84/342713284.db2.gz UBCGVJPYIHKJRH-UHFFFAOYSA-N -1 1 222.284 3.033 50 0 BGAAMM [O-]c1cc2ccccc2cc1Br ZINC000001998878 183263185 /nfs/dbraw/zinc/26/31/85/183263185.db2.gz PQVIOPAWVAOHOA-UHFFFAOYSA-N -1 1 223.069 3.308 50 0 BGAAMM CCCCCCC(=O)c1ccc([O-])cc1O ZINC000002027621 342714635 /nfs/dbraw/zinc/71/46/35/342714635.db2.gz RXDIDNDIEUCKLE-UHFFFAOYSA-N -1 1 222.284 3.251 50 0 BGAAMM CCCCc1c(C)c2ccc([O-])cc2oc1=O ZINC000002116190 351965010 /nfs/dbraw/zinc/96/50/10/351965010.db2.gz NAYSXHKASBQZRG-UHFFFAOYSA-N -1 1 232.279 3.150 50 0 BGAAMM CCn1c(CCC2CCCCC2)n[n-]c1=S ZINC000002522260 172143801 /nfs/dbraw/zinc/14/38/01/172143801.db2.gz SHDJEDZJMWZKNV-UHFFFAOYSA-N -1 1 239.388 3.473 50 0 BGAAMM CC(C)c1ccc(-c2n[n-]c(=S)n2C)cc1 ZINC000002526668 342722670 /nfs/dbraw/zinc/72/26/70/342722670.db2.gz IDGXTEBIKJEDRP-UHFFFAOYSA-N -1 1 233.340 3.268 50 0 BGAAMM CCn1c(=S)[n-]nc1[C@H]1C[C@@H]1c1ccccc1 ZINC000002536727 342723441 /nfs/dbraw/zinc/72/34/41/342723441.db2.gz WZVZZHCETNJYMA-MNOVXSKESA-N -1 1 245.351 3.232 50 0 BGAAMM Cc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000002536876 179002716 /nfs/dbraw/zinc/00/27/16/179002716.db2.gz NTFGFSORFHWWPQ-RMKNXTFCSA-N -1 1 235.333 3.324 50 0 BGAAMM CCCc1cc(-c2n[n-]c(=S)n2C)cs1 ZINC000002569129 342724851 /nfs/dbraw/zinc/72/48/51/342724851.db2.gz DFYDAAZTFNFVLW-UHFFFAOYSA-N -1 1 239.369 3.159 50 0 BGAAMM CC(C)c1cc(-c2n[n-]c(=S)n2C)cs1 ZINC000002569133 342724789 /nfs/dbraw/zinc/72/47/89/342724789.db2.gz YWZJKSFICYLCHK-UHFFFAOYSA-N -1 1 239.369 3.330 50 0 BGAAMM Cn1c(=S)[n-]nc1-c1csc2ccccc12 ZINC000002569158 342724823 /nfs/dbraw/zinc/72/48/23/342724823.db2.gz HYAGAYJNXSBVSP-UHFFFAOYSA-N -1 1 247.348 3.359 50 0 BGAAMM O=C1[N-]C(=S)SC1=Cc1ccsc1 ZINC000002573472 183025171 /nfs/dbraw/zinc/02/51/71/183025171.db2.gz XXEBTKBRSLSLSF-ZZXKWVIFSA-N -1 1 227.335 3.077 50 0 BGAAMM CCn1c(=S)[n-]nc1[C@H]1C[C@H]1c1ccccc1 ZINC000002804176 187246228 /nfs/dbraw/zinc/24/62/28/187246228.db2.gz WZVZZHCETNJYMA-QWRGUYRKSA-N -1 1 245.351 3.232 50 0 BGAAMM CCn1c(=S)[n-]nc1[C@@H]1C[C@H]1c1ccccc1 ZINC000002804177 187246439 /nfs/dbraw/zinc/24/64/39/187246439.db2.gz WZVZZHCETNJYMA-WDEREUQCSA-N -1 1 245.351 3.232 50 0 BGAAMM CCn1c(=S)[n-]nc1[C@@H]1C[C@@H]1c1ccccc1 ZINC000002804178 342727280 /nfs/dbraw/zinc/72/72/80/342727280.db2.gz WZVZZHCETNJYMA-GHMZBOCLSA-N -1 1 245.351 3.232 50 0 BGAAMM CCCCn1c(=S)[n-]nc1-c1ccccc1 ZINC000002866291 169032817 /nfs/dbraw/zinc/03/28/17/169032817.db2.gz YBXVDDJJTWCFLM-UHFFFAOYSA-N -1 1 233.340 3.408 50 0 BGAAMM CCN(CC)C(=O)c1cc2ccccc2cc1[O-] ZINC000002879919 342727582 /nfs/dbraw/zinc/72/75/82/342727582.db2.gz GCQMKOMJMKLPFZ-UHFFFAOYSA-N -1 1 243.306 3.027 50 0 BGAAMM Cc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000003027588 179244864 /nfs/dbraw/zinc/24/48/64/179244864.db2.gz RKBFVIHBRHJYKX-RMKNXTFCSA-N -1 1 235.333 3.324 50 0 BGAAMM Cc1ccc(NC(=O)c2ccccc2[O-])c(C)c1 ZINC000003160176 344521363 /nfs/dbraw/zinc/52/13/63/344521363.db2.gz GLAKZQFTTBFNFV-UHFFFAOYSA-N -1 1 241.290 3.261 50 0 BGAAMM Cc1cccc2c(=S)cc([S-])[nH]c12 ZINC000003844353 179208410 /nfs/dbraw/zinc/20/84/10/179208410.db2.gz CVIYRZCUOAAHMI-UHFFFAOYSA-N -1 1 207.323 3.495 50 0 BGAAMM CCCCn1c(Cc2ccccc2)n[n-]c1=S ZINC000004476417 169033472 /nfs/dbraw/zinc/03/34/72/169033472.db2.gz OCDFGWHAKIHFQG-UHFFFAOYSA-N -1 1 247.367 3.332 50 0 BGAAMM Cc1cccc(-c2n[n-]c(=S)n2C(C)C)c1 ZINC000004723718 342751256 /nfs/dbraw/zinc/75/12/56/342751256.db2.gz FLYHPTLLYVZKST-UHFFFAOYSA-N -1 1 233.340 3.497 50 0 BGAAMM CC(C)n1c(-c2ccccc2F)n[n-]c1=S ZINC000004736539 384079702 /nfs/dbraw/zinc/07/97/02/384079702.db2.gz KBYKWNSBXURKHX-UHFFFAOYSA-N -1 1 237.303 3.328 50 0 BGAAMM C[C@@H](c1ccccc1)n1c(=S)[n-]nc1C1CC1 ZINC000004779412 176023923 /nfs/dbraw/zinc/02/39/23/176023923.db2.gz HJLNYRJDIFXGMM-VIFPVBQESA-N -1 1 245.351 3.427 50 0 BGAAMM C[C@H](c1ccccc1)n1c(=S)[n-]nc1C1CC1 ZINC000004779413 259301733 /nfs/dbraw/zinc/30/17/33/259301733.db2.gz HJLNYRJDIFXGMM-SECBINFHSA-N -1 1 245.351 3.427 50 0 BGAAMM O=Nc1c([O-])c(N=O)c2ccccc2c1O ZINC000004787227 384081094 /nfs/dbraw/zinc/08/10/94/384081094.db2.gz OCCDIVIHMBZDON-UHFFFAOYSA-N -1 1 218.168 3.047 50 0 BGAAMM Cc1cc(Cl)cc(Br)c1[O-] ZINC000004791940 178063556 /nfs/dbraw/zinc/06/35/56/178063556.db2.gz AAIDNHOUZKFBTC-UHFFFAOYSA-N -1 1 221.481 3.117 50 0 BGAAMM O=c1cc(-c2ccc(-c3ccccc3)cc2)[n-][nH]1 ZINC000005028121 183254089 /nfs/dbraw/zinc/25/40/89/183254089.db2.gz RAAFLXNVHYREEI-UHFFFAOYSA-N -1 1 236.274 3.449 50 0 BGAAMM O=c1cc(-c2ccc(Cl)c(Cl)c2)[n-][nH]1 ZINC000005028122 183254940 /nfs/dbraw/zinc/25/49/40/183254940.db2.gz ANMVQJHGOQOZLG-UHFFFAOYSA-N -1 1 229.066 3.089 50 0 aggregator,in-vivo BGAAMM Cc1cc(=O)n(-c2cc(Cl)cc(Cl)c2)[n-]1 ZINC000005500795 168133299 /nfs/dbraw/zinc/13/32/99/168133299.db2.gz VKTHFHQABGJLCW-UHFFFAOYSA-N -1 1 243.093 3.106 50 0 BGAAMM CCc1cc(-c2n[n-]c(=S)n2CC)cs1 ZINC000005686744 342768454 /nfs/dbraw/zinc/76/84/54/342768454.db2.gz YLHMOSKWKWAIMY-UHFFFAOYSA-N -1 1 239.369 3.251 50 0 BGAAMM Cc1nsc2ccc([O-])c(Br)c12 ZINC000005724620 355394321 /nfs/dbraw/zinc/39/43/21/355394321.db2.gz DVWHEKKUUHYCAH-UHFFFAOYSA-N -1 1 244.113 3.073 50 0 BGAAMM Cc1cc(C)c([O-])c(C(=O)c2ccccc2)c1 ZINC000005724706 177867555 /nfs/dbraw/zinc/86/75/55/177867555.db2.gz RXRCMFQQJAOTRT-UHFFFAOYSA-N -1 1 226.275 3.240 50 0 BGAAMM Cc1ccc(C)c(C(=O)c2ccc([O-])cc2)c1 ZINC000005744577 178469185 /nfs/dbraw/zinc/46/91/85/178469185.db2.gz UHBHDDBQVSCEIK-UHFFFAOYSA-N -1 1 226.275 3.240 50 0 BGAAMM CC(C)OC(=O)Nc1ccc([O-])c(Cl)c1 ZINC000005760785 384129106 /nfs/dbraw/zinc/12/91/06/384129106.db2.gz LODWUFQKCTUNBU-UHFFFAOYSA-N -1 1 229.663 3.003 50 0 BGAAMM CC(C)Cn1c(Cc2ccccc2)n[n-]c1=S ZINC000005817382 384133459 /nfs/dbraw/zinc/13/34/59/384133459.db2.gz YHRSLOHHPAQMRY-UHFFFAOYSA-N -1 1 247.367 3.187 50 0 BGAAMM CC(C)Cn1c(=S)[n-]nc1-c1ccccc1 ZINC000005817383 384131801 /nfs/dbraw/zinc/13/18/01/384131801.db2.gz FPKHPCNVTZTQPN-UHFFFAOYSA-N -1 1 233.340 3.264 50 0 BGAAMM CCCCc1cc(=O)oc2cc(C)cc([O-])c12 ZINC000005869319 169018526 /nfs/dbraw/zinc/01/85/26/169018526.db2.gz MPUOVBFEKQXBKX-UHFFFAOYSA-N -1 1 232.279 3.150 50 0 BGAAMM CCCCn1c(=S)[n-]nc1-c1ccco1 ZINC000005898049 169032781 /nfs/dbraw/zinc/03/27/81/169032781.db2.gz UCNUVULQRPKGBL-UHFFFAOYSA-N -1 1 223.301 3.001 50 0 BGAAMM CCCCn1c(=S)[n-]nc1-c1ccoc1C ZINC000005898054 169031957 /nfs/dbraw/zinc/03/19/57/169031957.db2.gz FZXSTUSBNNLYRV-UHFFFAOYSA-N -1 1 237.328 3.309 50 0 BGAAMM O=C1[N-]C(=S)SC1=C[C@@H]1CC=CCC1 ZINC000005898206 183025014 /nfs/dbraw/zinc/02/50/14/183025014.db2.gz FEBBHDNTSBKWQL-UQBZRGDZSA-N -1 1 225.338 3.215 50 0 BGAAMM O=C1[N-]C(=S)SC1=C[C@H]1CC=CCC1 ZINC000005898426 183024639 /nfs/dbraw/zinc/02/46/39/183024639.db2.gz FEBBHDNTSBKWQL-DGUDBNDOSA-N -1 1 225.338 3.215 50 0 BGAAMM O=Cc1cc(Cl)cc(Cc2ccccc2)c1[O-] ZINC000005900627 387517615 /nfs/dbraw/zinc/51/76/15/387517615.db2.gz YSZZVZQBDRNTFM-UHFFFAOYSA-N -1 1 246.693 3.449 50 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