smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000005477298 181248118 /nfs/dbraw/zinc/24/81/18/181248118.db2.gz YLCPIBKSAGGXCW-UHFFFAOYSA-N 0 2 315.241 4.197 40 0 DIABLN Cc1ccc(CSc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000016777201 182059851 /nfs/dbraw/zinc/05/98/51/182059851.db2.gz JVLVWARPDPBJOQ-UHFFFAOYSA-N 0 2 323.421 4.153 40 0 DIABLN CCOc1ccc(CNC(=S)Nc2ccc(CC)cc2)cc1 ZINC000225429910 201707635 /nfs/dbraw/zinc/70/76/35/201707635.db2.gz WRUVEIPRBKTMAX-UHFFFAOYSA-N 0 2 314.454 4.134 40 0 DIABLN CCNc1nc(Nc2cccc(F)c2C)cc(C(F)(F)F)n1 ZINC000318415901 528443147 /nfs/dbraw/zinc/44/31/47/528443147.db2.gz HPIGTILAGLUWMI-UHFFFAOYSA-N 0 2 314.286 4.118 40 0 DIABLN Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C ZINC000238937413 568416862 /nfs/dbraw/zinc/41/68/62/568416862.db2.gz VDXBBHDWQPAARD-UHFFFAOYSA-N 0 2 302.424 4.198 40 0 DIABLN CCNc1nc(Nc2cc(C)ccc2C)cc(C(F)(F)F)n1 ZINC000319599668 528442941 /nfs/dbraw/zinc/44/29/41/528442941.db2.gz LGKMXKHHKFQWGQ-UHFFFAOYSA-N 0 2 310.323 4.288 40 0 DIABLN O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)c1cccnc1 ZINC000225427547 201707159 /nfs/dbraw/zinc/70/71/59/201707159.db2.gz OXYAVWWUJQZWCN-QGZVFWFLSA-N 0 2 322.408 4.038 40 0 DIABLN O=C([O-])c1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1O ZINC000001724547 563293912 /nfs/dbraw/zinc/29/39/12/563293912.db2.gz IBIBFYMDRZDJKR-UHFFFAOYSA-N 0 2 314.728 4.036 40 0 in-vitro DIABLN Cc1ccccc1C1=NN(c2nc3ccccc3s2)C(=O)C1 ZINC000014607815 563401513 /nfs/dbraw/zinc/40/15/13/563401513.db2.gz WKEVDGQGVIXNGX-UHFFFAOYSA-N 0 2 307.378 4.163 40 0 DIABLN Cc1ccccc1-c1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000014607815 563401515 /nfs/dbraw/zinc/40/15/15/563401515.db2.gz WKEVDGQGVIXNGX-UHFFFAOYSA-N 0 2 307.378 4.163 40 0 DIABLN CC(C)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 ZINC000005476425 181247856 /nfs/dbraw/zinc/24/78/56/181247856.db2.gz VBVDNWVPLOUMPP-UHFFFAOYSA-N 0 2 317.816 4.159 40 0 DIABLN O=C([O-])c1ccccc1-c1ccc(CNc2cccc[nH+]2)cc1 ZINC000257273563 203002039 /nfs/dbraw/zinc/00/20/39/203002039.db2.gz NHDKYFHNYIDSAW-UHFFFAOYSA-N 0 2 304.349 4.059 40 0 DIABLN CCNc1nc(Nc2ccc(C)c(F)c2)cc(C(F)(F)F)n1 ZINC000319498255 528443781 /nfs/dbraw/zinc/44/37/81/528443781.db2.gz ZOPHODKZSMYGDX-UHFFFAOYSA-N 0 2 314.286 4.118 40 0 DIABLN COc1ccc(C)c2c(Nc3ccccc3C(=O)[O-])cc(C)[nH+]c12 ZINC000078401741 563513226 /nfs/dbraw/zinc/51/32/26/563513226.db2.gz ZTQMUOOPIMNCFY-UHFFFAOYSA-N 0 2 322.364 4.302 40 0 DIABLN COc1ccc(C)c2c(Nc3ccc(C(=O)[O-])cc3)cc(C)[nH+]c12 ZINC000078401738 563513388 /nfs/dbraw/zinc/51/33/88/563513388.db2.gz WSGSDBUJAQVKJQ-UHFFFAOYSA-N 0 2 322.364 4.302 40 0 DIABLN CCNc1nc(Nc2ccc(F)cc2C)cc(C(F)(F)F)n1 ZINC000319446833 528442714 /nfs/dbraw/zinc/44/27/14/528442714.db2.gz RVIUYYHFFPABGP-UHFFFAOYSA-N 0 2 314.286 4.118 40 0 DIABLN CC(C)(C)c1cc([C@H]2OC(=N)C(O)C2=O)cc(C(C)(C)C)c1O ZINC000104240536 563563244 /nfs/dbraw/zinc/56/32/44/563563244.db2.gz MPEGYWCXTIWOPC-OAHLLOKOSA-N 0 2 319.401 4.363 40 0 DIABLN CC(C)(C)c1cc([C@H]2OC(=N)C(O)=C2O)cc(C(C)(C)C)c1O ZINC000104240536 563563249 /nfs/dbraw/zinc/56/32/49/563563249.db2.gz MPEGYWCXTIWOPC-OAHLLOKOSA-N 0 2 319.401 4.363 40 0 DIABLN O=C1CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2o1 ZINC000014607838 563672065 /nfs/dbraw/zinc/67/20/65/563672065.db2.gz HUMGFZJFLHPHCD-UHFFFAOYSA-N 0 2 311.728 4.040 40 0 DIABLN O=c1cc(-c2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2o1 ZINC000014607838 563672071 /nfs/dbraw/zinc/67/20/71/563672071.db2.gz HUMGFZJFLHPHCD-UHFFFAOYSA-N 0 2 311.728 4.040 40 0 DIABLN CCOc1cccc2c(Nc3ccc(C(=O)[O-])cc3)cc(C)[nH+]c12 ZINC000078401711 563513201 /nfs/dbraw/zinc/51/32/01/563513201.db2.gz IQQKECYTQIUQGL-UHFFFAOYSA-N 0 2 322.364 4.384 40 0 DIABLN CCc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000005477453 181247852 /nfs/dbraw/zinc/24/78/52/181247852.db2.gz FDJCSIWJLCRPAL-UHFFFAOYSA-N 0 2 315.241 4.197 40 0 DIABLN O=C(C=C(O)c1ccc(Cl)cc1)Cc1ccc2ccccc2n1 ZINC000104151828 563563008 /nfs/dbraw/zinc/56/30/08/563563008.db2.gz PWZYXHHXUXKCRA-UHFFFAOYSA-N 0 2 323.779 4.273 40 0 DIABLN O=c1c(-c2ccccc2)c(O)[nH]c2cccc(Br)c12 ZINC000685937204 563927085 /nfs/dbraw/zinc/92/70/85/563927085.db2.gz MYOMDCSWHPFAHE-UHFFFAOYSA-N 0 2 316.154 4.076 40 0 DIABLN CCNc1nc(Nc2cc(C)cc(C)c2)cc(C(F)(F)F)n1 ZINC000318292796 528442565 /nfs/dbraw/zinc/44/25/65/528442565.db2.gz KGBFLYNKSKLUTO-UHFFFAOYSA-N 0 2 310.323 4.288 40 0 DIABLN Oc1c(Cl)cc(Cl)cc1-c1csc(N2CCCC2)n1 ZINC000005670226 181270146 /nfs/dbraw/zinc/27/01/46/181270146.db2.gz GCFKHWXKIOZELS-UHFFFAOYSA-N 0 2 315.225 4.423 40 0 DIABLN CC(C)Cn1c(CCCCC(=O)[O-])[nH+]c2cc(Cl)ccc21 ZINC000064874469 257128883 /nfs/dbraw/zinc/12/88/83/257128883.db2.gz URYULHXMKJWDJT-UHFFFAOYSA-N 0 2 308.809 4.143 40 0 DIABLN O=c1c(-c2ccccc2)cnc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000015108164 563407581 /nfs/dbraw/zinc/40/75/81/563407581.db2.gz FZRUKURIQYFEHQ-UHFFFAOYSA-N 0 2 321.767 4.422 40 0 DIABLN COc1ccc(NC(=S)Nc2ccccc2SC)cc1 ZINC000006897181 563638952 /nfs/dbraw/zinc/63/89/52/563638952.db2.gz OEXRMNBDDKWJIE-UHFFFAOYSA-N 0 2 304.440 4.226 40 0 DIABLN FC(F)(F)c1n[nH]c(SCc2cccc3ccccc32)n1 ZINC000078406823 563884419 /nfs/dbraw/zinc/88/44/19/563884419.db2.gz VSRKRZPRMXMSSZ-UHFFFAOYSA-N 0 2 309.316 4.269 40 0 DIABLN CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225388318 1039320913 /nfs/dbraw/zinc/32/09/13/1039320913.db2.gz DTVGQUOZBXVHNZ-JTQLQIEISA-N 0 2 313.419 4.202 40 0 DIABLN COc1ccc(C)c2c(Nc3cccc(C(=O)[O-])c3)cc(C)[nH+]c12 ZINC000078401739 563513086 /nfs/dbraw/zinc/51/30/86/563513086.db2.gz RYTMGHRGLFPHPL-UHFFFAOYSA-N 0 2 322.364 4.302 40 0 DIABLN [NH3+]c1ccc(NC(c2ccccc2)c2ccccc2)c(C(=O)[O-])c1 ZINC000225323955 563914711 /nfs/dbraw/zinc/91/47/11/563914711.db2.gz AADLGGJXRKWIHO-UHFFFAOYSA-N 0 2 318.376 4.169 40 0 DIABLN CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O ZINC000015115129 563918720 /nfs/dbraw/zinc/91/87/20/563918720.db2.gz HJGURBGBPIKRER-UHFFFAOYSA-N 0 2 322.360 4.380 40 0 biogenic,in-vitro DIABLN O=C1Nc2ccccc2/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000166399844 563923524 /nfs/dbraw/zinc/92/35/24/563923524.db2.gz YFPLWVSIJPJCOK-YHYXMXQVSA-N 0 2 306.148 4.192 40 0 DIABLN CC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl ZINC000003870524 181050766 /nfs/dbraw/zinc/05/07/66/181050766.db2.gz AXTNFJKQZPETJA-UHFFFAOYSA-N 0 2 315.822 4.027 40 0 investigational DIABLN CCc1cccc(CC)c1NC(=O)c1c(OC)cccc1OC ZINC000005477438 181248182 /nfs/dbraw/zinc/24/81/82/181248182.db2.gz DWCZCJABNPUTEF-UHFFFAOYSA-N 0 2 313.397 4.081 40 0 DIABLN CCCCn1c(CCCCC(=O)[O-])[nH+]c2cc(Cl)ccc21 ZINC000064874470 257128712 /nfs/dbraw/zinc/12/87/12/257128712.db2.gz NGCRPKWXUTWFTG-UHFFFAOYSA-N 0 2 308.809 4.287 40 0 DIABLN CCOc1cccc2c(Nc3cccc(C(=O)[O-])c3)cc(C)[nH+]c12 ZINC000078401712 563513316 /nfs/dbraw/zinc/51/33/16/563513316.db2.gz LFZZNYLUIGDMGF-UHFFFAOYSA-N 0 2 322.364 4.384 40 0 DIABLN CCc1ccc(O)c(C(=O)C=C(O)c2ccc(Cl)cc2)c1 ZINC000100344488 563527545 /nfs/dbraw/zinc/52/75/45/563527545.db2.gz MMODSOIJHZFRTG-UHFFFAOYSA-N 0 2 302.757 4.064 40 0 DIABLN O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)c1cccnc1 ZINC000225427577 201707344 /nfs/dbraw/zinc/70/73/44/201707344.db2.gz OXYAVWWUJQZWCN-KRWDZBQOSA-N 0 2 322.408 4.038 40 0 DIABLN S=C(NC1CCCCC1)SC(=S)NC1CCCCC1 ZINC000005413289 181240261 /nfs/dbraw/zinc/24/02/61/181240261.db2.gz VCOAOKCUORGUCX-UHFFFAOYSA-N 0 2 316.561 4.134 40 0 DIABLN Fc1ccc(-c2cc(-c3cc(-c4ccc(F)cc4)[nH]n3)n[nH]2)cc1 ZINC000005479218 181248011 /nfs/dbraw/zinc/24/80/11/181248011.db2.gz HEKISVZTPZPRFQ-UHFFFAOYSA-N 0 2 322.318 4.412 40 0 DIABLN CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225388356 1039321358 /nfs/dbraw/zinc/32/13/58/1039321358.db2.gz DTVGQUOZBXVHNZ-SNVBAGLBSA-N 0 2 313.419 4.202 40 0 DIABLN CC(C)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 ZINC000005476430 181248009 /nfs/dbraw/zinc/24/80/09/181248009.db2.gz PZABKEVCVWIQQD-UHFFFAOYSA-N 0 2 317.816 4.159 40 0 DIABLN Cc1ccc(-c2nnc(SCc3cccc(C)c3)[nH]c2=O)cc1 ZINC000016777132 182059844 /nfs/dbraw/zinc/05/98/44/182059844.db2.gz BCLSMIDFDLNOIB-UHFFFAOYSA-N 0 2 323.421 4.153 40 0 DIABLN CC(C)=CCc1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000015115144 563407786 /nfs/dbraw/zinc/40/77/86/563407786.db2.gz NQKCBBHHFITUFF-UHFFFAOYSA-N 0 2 322.360 4.380 40 0 biogenic,in-vitro DIABLN CC1(C)CCc2cc3c(O)c(-c4ccccc4)c(=O)oc3cc2O1 ZINC000104187401 563563435 /nfs/dbraw/zinc/56/34/35/563563435.db2.gz KEEUVUWDHBCBMX-UHFFFAOYSA-N 0 2 322.360 4.269 40 0 DIABLN CCOc1cccc2c(Nc3ccccc3C(=O)[O-])cc(C)[nH+]c12 ZINC000078401715 563513181 /nfs/dbraw/zinc/51/31/81/563513181.db2.gz UNGGTRWVYYMLCH-UHFFFAOYSA-N 0 2 322.364 4.384 40 0 DIABLN CC(C)(C)c1cc([C@@H]2OC(=N)C(O)C2=O)cc(C(C)(C)C)c1O ZINC000104240541 563563315 /nfs/dbraw/zinc/56/33/15/563563315.db2.gz MPEGYWCXTIWOPC-HNNXBMFYSA-N 0 2 319.401 4.363 40 0 DIABLN CC(C)(C)c1cc([C@@H]2OC(=N)C(O)=C2O)cc(C(C)(C)C)c1O ZINC000104240541 563563319 /nfs/dbraw/zinc/56/33/19/563563319.db2.gz MPEGYWCXTIWOPC-HNNXBMFYSA-N 0 2 319.401 4.363 40 0 DIABLN O=c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000027586320 563739893 /nfs/dbraw/zinc/73/98/93/563739893.db2.gz LEZMKRYYDSNDIU-UHFFFAOYSA-N 0 2 321.767 4.010 40 0 DIABLN