smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(Cl)cc1Cc1cc(Cl)c(O)c(Cl)c1 ZINC000001760448 563295208 /nfs/dbraw/zinc/29/52/08/563295208.db2.gz GCDWWRMUEWTFHQ-UHFFFAOYSA-N 0 2 303.572 4.649 40 0 DJABLN Cc1c(Cl)ccc2c(Nc3ccc(C(=O)[O-])cc3)cc[nH+]c12 ZINC000045928665 563888364 /nfs/dbraw/zinc/88/83/64/563888364.db2.gz DXJQDXQCLHSVRH-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(O)c1cccc2ccccc21 ZINC000024716970 182388909 /nfs/dbraw/zinc/38/89/09/182388909.db2.gz RQYSFOKBYGSJJV-XGHQBKJUSA-N 0 2 306.405 4.664 40 0 DJABLN COc1ccc(CSC(=S)Nc2ccc(F)c(C)c2)cc1 ZINC000006484573 181345122 /nfs/dbraw/zinc/34/51/22/181345122.db2.gz GZOBIJFQQSKTGG-UHFFFAOYSA-N 0 2 321.442 4.773 40 0 DJABLN FC(F)(F)c1ccccc1NC(=S)SCc1ccco1 ZINC000006513836 563332608 /nfs/dbraw/zinc/33/26/08/563332608.db2.gz MUDKEVKTBFDLHH-UHFFFAOYSA-N 0 2 317.357 4.929 40 0 DJABLN Cc1c(Cl)ccc2c(Nc3ccccc3C(=O)[O-])cc[nH+]c12 ZINC000078401465 563512342 /nfs/dbraw/zinc/51/23/42/563512342.db2.gz CIHHQJGTCGAWLJ-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(Cl)c2[nH+]1 ZINC000078401634 563513192 /nfs/dbraw/zinc/51/31/92/563513192.db2.gz XZFWQZXBTBISOY-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN Cc1c(Cl)ccc2c(Nc3cccc(C(=O)[O-])c3)cc[nH+]c12 ZINC000045928669 563888338 /nfs/dbraw/zinc/88/83/38/563888338.db2.gz DUXJLZUKERNPFF-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN CC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846410 181049247 /nfs/dbraw/zinc/04/92/47/181049247.db2.gz ZOYYIVKKDFCYRI-CYGHRXIMSA-N 0 2 316.441 4.509 40 0 DJABLN Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(C)C)c1 ZINC000005474532 181247850 /nfs/dbraw/zinc/24/78/50/181247850.db2.gz VVEMSYCTJHFVOF-UHFFFAOYSA-N 0 2 311.425 4.753 40 0 DJABLN Cc1cc(N)cc2sc(Nc3nc4ccccc4s3)nc21 ZINC000057352472 184034844 /nfs/dbraw/zinc/03/48/44/184034844.db2.gz QAFZJQPQFULELU-UHFFFAOYSA-N 0 2 312.423 4.540 40 0 DJABLN O=C(Nc1ccc(S)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000016399366 331567088 /nfs/dbraw/zinc/56/70/88/331567088.db2.gz RAMNQCPMCXJQMJ-UHFFFAOYSA-N 0 2 312.316 4.638 40 0 DJABLN CC(C)OC(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 ZINC000005732736 181278620 /nfs/dbraw/zinc/27/86/20/181278620.db2.gz LBUBMRCLAAWKGM-UHFFFAOYSA-N 0 2 315.866 4.777 40 0 DJABLN CC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000013406048 563381313 /nfs/dbraw/zinc/38/13/13/563381313.db2.gz ZOYYIVKKDFCYRI-ATLSCFEFSA-N 0 2 316.441 4.509 40 0 DJABLN CC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846412 181048904 /nfs/dbraw/zinc/04/89/04/181048904.db2.gz ZOYYIVKKDFCYRI-MXSMSXNCSA-N 0 2 316.441 4.509 40 0 DJABLN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=C(O)c1cccc2ccccc21 ZINC000039738102 183022002 /nfs/dbraw/zinc/02/20/02/183022002.db2.gz RQYSFOKBYGSJJV-WWMYMODYSA-N 0 2 306.405 4.664 40 0 DJABLN CCOc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000409115990 257222532 /nfs/dbraw/zinc/22/25/32/257222532.db2.gz KVTZPFXPIJUOJX-UHFFFAOYSA-N 0 2 312.196 4.710 40 0 DJABLN S=C(Nc1ccccc1)Sc1nc2ccccc2s1 ZINC000006045593 181308083 /nfs/dbraw/zinc/30/80/83/181308083.db2.gz PCXMGZIXFOYZNW-UHFFFAOYSA-N 0 2 302.449 4.785 40 0 DJABLN Cc1c(Cl)c(O)c(Cl)c(C)c1NC(=O)c1ccccc1 ZINC000016807762 182061230 /nfs/dbraw/zinc/06/12/30/182061230.db2.gz GYJIJGIPDCUTOF-UHFFFAOYSA-N 0 2 310.180 4.568 40 0 DJABLN Fc1cccc(CSC(=S)Nc2ccc(F)c(F)c2)c1 ZINC000006511671 262512275 /nfs/dbraw/zinc/51/22/75/262512275.db2.gz BFVRPOZJALVXOJ-UHFFFAOYSA-N 0 2 313.369 4.734 40 0 DJABLN Cc1ccc(Cl)c2c(Nc3ccccc3C(=O)[O-])cc[nH+]c12 ZINC000078401472 563512417 /nfs/dbraw/zinc/51/24/17/563512417.db2.gz OBYHOBRDRFIZTO-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN Cc1cc(Cl)cc2c(Nc3cccc(C(=O)[O-])c3)cc[nH+]c12 ZINC000078401468 563512585 /nfs/dbraw/zinc/51/25/85/563512585.db2.gz YHMIEKZHGVNYOG-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN CCSc1ccccc1NC(=S)Nc1ccc(F)cc1 ZINC000225459123 563755998 /nfs/dbraw/zinc/75/59/98/563755998.db2.gz ZPAJNZQDKLEUOM-UHFFFAOYSA-N 0 2 306.431 4.747 40 0 DJABLN CC(C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846413 181049112 /nfs/dbraw/zinc/04/91/12/181049112.db2.gz ZOYYIVKKDFCYRI-UOVPBQLFSA-N 0 2 316.441 4.509 40 0 DJABLN Cc1c(-c2n[nH]c(-c3ccccc3)c2C)n[nH]c1-c1ccccc1 ZINC000005479249 181247848 /nfs/dbraw/zinc/24/78/48/181247848.db2.gz UAFSECIHFWNZJF-UHFFFAOYSA-N 0 2 314.392 4.751 40 0 DJABLN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(O)c1cccc2ccccc21 ZINC000245240698 563780520 /nfs/dbraw/zinc/78/05/20/563780520.db2.gz RQYSFOKBYGSJJV-CSODHUTKSA-N 0 2 306.405 4.664 40 0 DJABLN CC(C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846411 181049431 /nfs/dbraw/zinc/04/94/31/181049431.db2.gz ZOYYIVKKDFCYRI-CWLKWCNXSA-N 0 2 316.441 4.509 40 0 DJABLN CSc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 ZINC000005476451 181248067 /nfs/dbraw/zinc/24/80/67/181248067.db2.gz LNYMVKFFJBCCNN-UHFFFAOYSA-N 0 2 315.438 4.549 40 0 DJABLN O=C(Nc1ccc(S)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000016428426 563411979 /nfs/dbraw/zinc/41/19/79/563411979.db2.gz OUBPZBAUCWGQHY-UHFFFAOYSA-N 0 2 313.209 4.926 40 0 DJABLN Cc1cc(Cl)cc2c(Nc3ccccc3C(=O)[O-])cc[nH+]c12 ZINC000078401471 563512758 /nfs/dbraw/zinc/51/27/58/563512758.db2.gz IJYHAUTUEGJRNL-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN Cc1cc(Cl)cc2c(Nc3ccc(C(=O)[O-])cc3)cc[nH+]c12 ZINC000078401466 191857661 /nfs/dbraw/zinc/85/76/61/191857661.db2.gz FSJZDHOKOLLQPU-UHFFFAOYSA-N 0 2 312.756 4.638 40 0 DJABLN CCCCCc1c(C)[nH]nc1-c1n[nH]c(C)c1CCCCC ZINC000005479261 181248090 /nfs/dbraw/zinc/24/80/90/181248090.db2.gz GJZOEDDIPMWTGP-UHFFFAOYSA-N 0 2 302.466 4.882 40 0 DJABLN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1cccs1 ZINC000005770509 181282303 /nfs/dbraw/zinc/28/23/03/181282303.db2.gz PWRVYDMVRAPUBS-UHFFFAOYSA-N 0 2 322.600 4.666 40 0 DJABLN O=C(Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccccc1 ZINC000003077172 563321379 /nfs/dbraw/zinc/32/13/79/563321379.db2.gz XHFPPUNUWWWPRK-UHFFFAOYSA-N 0 2 316.571 4.605 40 0 DJABLN Oc1ccc(Cc2cc(Cl)c(O)c(Cl)c2)cc1Cl ZINC000001760439 563295324 /nfs/dbraw/zinc/29/53/24/563295324.db2.gz CGSLZLIIGZROSX-UHFFFAOYSA-N 0 2 303.572 4.649 40 0 DJABLN Cc1cc(-c2cnc3ccccc3n2)c2[nH]c3ccccc3nc1-2 ZINC000016268686 563411544 /nfs/dbraw/zinc/41/15/44/563411544.db2.gz MOBHYYZUGSUXOI-UHFFFAOYSA-N 0 2 310.360 4.586 40 0 DJABLN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000006932591 181408048 /nfs/dbraw/zinc/40/80/48/181408048.db2.gz LTPWBBFQFFWBHJ-RBZYPMLTSA-N 0 2 300.229 4.548 40 0 DJABLN CCC[N@H+](CCCC(=O)[O-])c1ccc(Oc2ccccc2)cc1 ZINC000224999873 563746169 /nfs/dbraw/zinc/74/61/69/563746169.db2.gz JCFPQBWPPKERIX-UHFFFAOYSA-N 0 2 313.397 4.560 40 0 DJABLN CCC[N@@H+](CCCC(=O)[O-])c1ccc(Oc2ccccc2)cc1 ZINC000224999873 563746174 /nfs/dbraw/zinc/74/61/74/563746174.db2.gz JCFPQBWPPKERIX-UHFFFAOYSA-N 0 2 313.397 4.560 40 0 DJABLN CC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000245241261 563780580 /nfs/dbraw/zinc/78/05/80/563780580.db2.gz ZOYYIVKKDFCYRI-AHCXZYCDSA-N 0 2 316.441 4.509 40 0 DJABLN CC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000103212832 563924154 /nfs/dbraw/zinc/92/41/54/563924154.db2.gz ZOYYIVKKDFCYRI-JOCBIADPSA-N 0 2 316.441 4.509 40 0 DJABLN