smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(-c2ccccc2[O-])sc1C(=O)[O-] ZINC000083362111 343586532 /nfs/dbraw/zinc/58/65/32/343586532.db2.gz NDFDVUFEQDHNQO-UHFFFAOYSA-N -2 3 235.264 2.522 20 0 BFADHL Cc1cnc(=S)[n-]c1O[C@H](C)C1=CC=C[CH]1 ZINC001225742484 974665190 /nfs/dbraw/zinc/66/51/90/974665190.db2.gz KYYGTDVFRCEEKG-SECBINFHSA-N -2 3 233.316 2.542 20 0 BFADHL O=C([O-])c1cnc(/C=C/c2cccc([O-])c2)s1 ZINC000355366405 387527117 /nfs/dbraw/zinc/52/71/17/387527117.db2.gz HZDBDWCRMDARRF-SNAWJCMRSA-N -2 3 247.275 2.717 20 0 BFADHL Cc1cc(-c2ccc(F)cc2[O-])cnc1C(=O)[O-] ZINC001242219369 969352692 /nfs/dbraw/zinc/35/26/92/969352692.db2.gz QGVMZWLQDMMDJW-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL CCCC[C@H](CCC)OCCP(=O)([O-])[O-] ZINC001224603535 973796913 /nfs/dbraw/zinc/79/69/13/973796913.db2.gz ZORXBRHVTDYIGF-JTQLQIEISA-N -2 3 238.264 2.540 20 0 BFADHL C[C@@H](Oc1ccc2occ([O-])c2c1)C1=CC=C[CH]1 ZINC001233680545 978671172 /nfs/dbraw/zinc/67/11/72/978671172.db2.gz KWYIGAMXMWQOSM-SNVBAGLBSA-N -2 3 241.266 2.729 20 0 BFADHL CN1CCC=C(c2cc([S-])cc([S-])c2)C1 ZINC001241570332 982821009 /nfs/dbraw/zinc/82/10/09/982821009.db2.gz HTYOELYFFNPEMQ-UHFFFAOYSA-N -2 3 237.393 2.983 20 0 BFADHL [O-]c1cc(-c2ccc(=S)[n-]n2)ccc1Cl ZINC001243579287 985132290 /nfs/dbraw/zinc/13/22/90/985132290.db2.gz SDQOJYABVINLIW-UHFFFAOYSA-N -2 3 238.699 2.791 20 0 BFADHL Cc1cc(-c2c([O-])cccc2F)cnc1C(=O)[O-] ZINC001245656505 987038282 /nfs/dbraw/zinc/03/82/82/987038282.db2.gz KULGDDCOCGOOAA-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL O=c1ccnc(C=Cc2ccc([O-])c(Cl)c2)[n-]1 ZINC000742221936 585123366 /nfs/dbraw/zinc/12/33/66/585123366.db2.gz XCQMKSMQPVMPHL-DUXPYHPUSA-N -2 3 248.669 2.712 20 0 BFADHL O=c1ccnc(C=Cc2ccc([O-])c(Cl)c2)[n-]1 ZINC000742221938 585123445 /nfs/dbraw/zinc/12/34/45/585123445.db2.gz XCQMKSMQPVMPHL-RQOWECAXSA-N -2 3 248.669 2.712 20 0 BFADHL CCCC[C@H](C)OCCCCP(=O)([O-])[O-] ZINC001225019543 974149490 /nfs/dbraw/zinc/14/94/90/974149490.db2.gz YGPVXXWRGNSDDM-JTQLQIEISA-N -2 3 238.264 2.540 20 0 BFADHL CCC[C@H](CC)OCCCCP(=O)([O-])[O-] ZINC001225023606 974144810 /nfs/dbraw/zinc/14/48/10/974144810.db2.gz ZAMASMYADZLDEY-JTQLQIEISA-N -2 3 238.264 2.540 20 0 BFADHL [O-]c1c(Cl)cccc1-c1ccc(=S)[n-]n1 ZINC001242365590 983658222 /nfs/dbraw/zinc/65/82/22/983658222.db2.gz XWCLIKHLWJACFY-UHFFFAOYSA-N -2 3 238.699 2.791 20 0 BFADHL Cc1cc(-c2ccc(F)c([O-])c2)cnc1C(=O)[O-] ZINC001243061475 984444215 /nfs/dbraw/zinc/44/42/15/984444215.db2.gz FWSLXIINSAERAL-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL O=C([O-])c1ccccc1-c1c([O-])cccc1F ZINC001245654534 987031264 /nfs/dbraw/zinc/03/12/64/987031264.db2.gz SYYZBZIFVLZDKC-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL O=Cc1ccc(-c2cc(C(=O)[O-])ccc2[O-])s1 ZINC000874971454 590158076 /nfs/dbraw/zinc/15/80/76/590158076.db2.gz HOSRAPIAYKHPLR-UHFFFAOYSA-N -2 3 248.259 2.631 20 0 BFADHL S=c1ccc(-c2cccc([S-])c2)n[n-]1 ZINC001242864943 984206030 /nfs/dbraw/zinc/20/60/30/984206030.db2.gz QRPQACWTBRZIFW-UHFFFAOYSA-N -2 3 220.322 2.721 20 0 BFADHL CCCC[C@@H](CCC)OCCP(=O)([O-])[O-] ZINC001224603536 973795053 /nfs/dbraw/zinc/79/50/53/973795053.db2.gz ZORXBRHVTDYIGF-SNVBAGLBSA-N -2 3 238.264 2.540 20 0 BFADHL C[C@@H](Oc1nc2c(cccc2[O-])[nH]1)C1=CC=C[CH]1 ZINC001234446783 965826428 /nfs/dbraw/zinc/82/64/28/965826428.db2.gz IHEGQULYBYVIGS-SECBINFHSA-N -2 3 241.270 2.736 20 0 BFADHL C[C@@H](Oc1ccc2c([O-])coc2c1)C1=CC=C[CH]1 ZINC001225342739 974420941 /nfs/dbraw/zinc/42/09/41/974420941.db2.gz LCGPPXXEZMEIOS-SNVBAGLBSA-N -2 3 241.266 2.729 20 0 BFADHL C[C@H](Oc1ncc(Cl)cc1[O-])C1=CC=C[CH]1 ZINC001227981401 975825396 /nfs/dbraw/zinc/82/53/96/975825396.db2.gz VPFDNCRKGBEPKF-QMMMGPOBSA-N -2 3 236.678 2.908 20 0 BFADHL Cc1cc(-c2cccc(F)c2[O-])cnc1C(=O)[O-] ZINC001242352818 983629249 /nfs/dbraw/zinc/62/92/49/983629249.db2.gz QKOIQGVNEYZLAW-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL C[C@@H](Oc1ncc(Cl)cc1[O-])C1=CC=C[CH]1 ZINC001227981393 975825251 /nfs/dbraw/zinc/82/52/51/975825251.db2.gz VPFDNCRKGBEPKF-MRVPVSSYSA-N -2 3 236.678 2.908 20 0 BFADHL O=C([O-])c1ccccc1-c1cc([O-])cc(F)c1 ZINC000065339736 182580681 /nfs/dbraw/zinc/58/06/81/182580681.db2.gz LQCGVMPAUAWDHY-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL Cc1ccc(C(=O)Nc2ccccc2[O-])c([O-])c1 ZINC000048388994 323153354 /nfs/dbraw/zinc/15/33/54/323153354.db2.gz XYKRUBNZIAWTRE-UHFFFAOYSA-N -2 3 243.262 2.659 20 0 BFADHL C[C@H](Oc1nc2c(cccc2[O-])[nH]1)C1=CC=C[CH]1 ZINC001234446784 965826738 /nfs/dbraw/zinc/82/67/38/965826738.db2.gz IHEGQULYBYVIGS-VIFPVBQESA-N -2 3 241.270 2.736 20 0 BFADHL Cc1ncc(Nc2cccc([S-])c2)c(=O)[n-]1 ZINC001210946551 970085358 /nfs/dbraw/zinc/08/53/58/970085358.db2.gz OTSQGPZGJJLGQU-UHFFFAOYSA-N -2 3 233.296 2.523 20 0 BFADHL CCCC[C@@H](C)OCCCCP(=O)([O-])[O-] ZINC001225023556 974151518 /nfs/dbraw/zinc/15/15/18/974151518.db2.gz YGPVXXWRGNSDDM-SNVBAGLBSA-N -2 3 238.264 2.540 20 0 BFADHL Cc1nnc([N-]c2c(F)ccc([O-])c2Cl)o1 ZINC001250227937 967541124 /nfs/dbraw/zinc/54/11/24/967541124.db2.gz CXBKZUCSTOYTOF-UHFFFAOYSA-N -2 3 243.625 2.620 20 0 BFADHL CCCCC[C@@H](CC)OCCP(=O)([O-])[O-] ZINC001224605255 973793545 /nfs/dbraw/zinc/79/35/45/973793545.db2.gz HCOTYBVXSIJOPU-SNVBAGLBSA-N -2 3 238.264 2.540 20 0 BFADHL CCC[C@@H](CC)OCCCCP(=O)([O-])[O-] ZINC001225023609 974144167 /nfs/dbraw/zinc/14/41/67/974144167.db2.gz ZAMASMYADZLDEY-SNVBAGLBSA-N -2 3 238.264 2.540 20 0 BFADHL [O-]c1c(F)cc(F)c([N-]c2ncco2)c1F ZINC001176664422 978147210 /nfs/dbraw/zinc/14/72/10/978147210.db2.gz YYKCYWHCRUOEFR-UHFFFAOYSA-N -2 3 230.145 2.541 20 0 BFADHL O=C([O-])c1cnc(/C=C/c2ccc([O-])cc2)s1 ZINC000436704665 201335260 /nfs/dbraw/zinc/33/52/60/201335260.db2.gz HVXDVGPFRRINMZ-ZZXKWVIFSA-N -2 3 247.275 2.717 20 0 BFADHL [O-]c1cc(F)cnc1Nc1cccc([S-])c1 ZINC001210945130 970081203 /nfs/dbraw/zinc/08/12/03/970081203.db2.gz IXCYDFOIBBXNCV-UHFFFAOYSA-N -2 3 236.271 2.959 20 0 BFADHL O=C([O-])c1ccccc1-c1cccc([O-])c1F ZINC001243545033 970796870 /nfs/dbraw/zinc/79/68/70/970796870.db2.gz OGHRAIFUIPETRU-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL C[C@H](Oc1ccc2c([O-])coc2c1)C1=CC=C[CH]1 ZINC001225342735 974422513 /nfs/dbraw/zinc/42/25/13/974422513.db2.gz LCGPPXXEZMEIOS-JTQLQIEISA-N -2 3 241.266 2.729 20 0 BFADHL O=C([O-])c1ccccc1-c1ccc(F)c([O-])c1 ZINC001243048780 984395516 /nfs/dbraw/zinc/39/55/16/984395516.db2.gz JAPCOJXFBGLNND-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL Cc1nonc1[N-]c1c(F)ccc([O-])c1Cl ZINC001250228693 967544945 /nfs/dbraw/zinc/54/49/45/967544945.db2.gz KVLZHJAXIZYDQU-UHFFFAOYSA-N -2 3 243.625 2.620 20 0 BFADHL Cc1nonc1[N-]c1ccc(Cl)c([O-])c1F ZINC001214794021 970537249 /nfs/dbraw/zinc/53/72/49/970537249.db2.gz VDKACZGQRNKREZ-UHFFFAOYSA-N -2 3 243.625 2.620 20 0 BFADHL CCc1cnc(=S)[n-]c1O[C@H](C)C1=CC=C[CH]1 ZINC001227061542 975248127 /nfs/dbraw/zinc/24/81/27/975248127.db2.gz KFFUVZTYNODHPK-SECBINFHSA-N -2 3 247.343 2.795 20 0 BFADHL C[C@H](Oc1ccc2occ([O-])c2c1)C1=CC=C[CH]1 ZINC001233680544 978673081 /nfs/dbraw/zinc/67/30/81/978673081.db2.gz KWYIGAMXMWQOSM-JTQLQIEISA-N -2 3 241.266 2.729 20 0 BFADHL O=Cc1ccc(-c2cc(C(=O)[O-])ccc2[O-])cc1 ZINC000874971142 590158182 /nfs/dbraw/zinc/15/81/82/590158182.db2.gz RRUCEOCRVNGNEY-UHFFFAOYSA-N -2 3 242.230 2.570 20 0 BFADHL Cc1nc(Nc2cccc([S-])c2)cc(=O)[n-]1 ZINC001210945650 957951604 /nfs/dbraw/zinc/95/16/04/957951604.db2.gz QLWYHLQGSSNNOU-UHFFFAOYSA-N -2 3 233.296 2.523 20 0 BFADHL C[C@H](Oc1cccc([O-])c1F)C1=CC=C[CH]1 ZINC001233872510 965598837 /nfs/dbraw/zinc/59/88/37/965598837.db2.gz VGRYQYUJUKVJQH-VIFPVBQESA-N -2 3 219.235 2.999 20 0 BFADHL CCCCC[C@H](CC)OCCP(=O)([O-])[O-] ZINC001224605251 973790548 /nfs/dbraw/zinc/79/05/48/973790548.db2.gz HCOTYBVXSIJOPU-JTQLQIEISA-N -2 3 238.264 2.540 20 0 BFADHL Cc1cc(-c2cc([O-])cc(F)c2)cnc1C(=O)[O-] ZINC001241277582 982409044 /nfs/dbraw/zinc/40/90/44/982409044.db2.gz LSDVFSNYEMFHGO-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL O=C([O-])c1ccccc1-c1ccc(F)cc1[O-] ZINC000065339739 182579587 /nfs/dbraw/zinc/57/95/87/182579587.db2.gz KKYWJLBEJCEZEG-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL CCCCCC[C@H](C)OCCP(=O)([O-])[O-] ZINC001224606734 973792803 /nfs/dbraw/zinc/79/28/03/973792803.db2.gz RFPVZAKTTZXYRF-JTQLQIEISA-N -2 3 238.264 2.540 20 0 BFADHL Cc1cc(-c2cccc([O-])c2F)cnc1C(=O)[O-] ZINC001243545310 985084503 /nfs/dbraw/zinc/08/45/03/985084503.db2.gz CWSRVBHCCMDVOW-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL O=C([O-])c1ccnc(/C=C/c2cccc([O-])c2)c1 ZINC000347414324 386418534 /nfs/dbraw/zinc/41/85/34/386418534.db2.gz GUAUIUIPPNNPQF-SNAWJCMRSA-N -2 3 241.246 2.656 20 0 BFADHL C[C@@H](Oc1cccc([O-])c1F)C1=CC=C[CH]1 ZINC001233872508 965604265 /nfs/dbraw/zinc/60/42/65/965604265.db2.gz VGRYQYUJUKVJQH-SECBINFHSA-N -2 3 219.235 2.999 20 0 BFADHL Cc1cc(-c2ccc([O-])c(F)c2)cnc1C(=O)[O-] ZINC001240787737 981833535 /nfs/dbraw/zinc/83/35/35/981833535.db2.gz PHTOIVFQUWGORX-UHFFFAOYSA-N -2 3 247.225 2.600 20 0 BFADHL O=C([O-])c1ccccc1-c1cccc(F)c1[O-] ZINC001242351403 983620573 /nfs/dbraw/zinc/62/05/73/983620573.db2.gz USQBPVKQCSGRHM-UHFFFAOYSA-N -2 3 232.210 2.897 20 0 BFADHL Cc1cnc(=S)[n-]c1O[C@@H](C)C1=CC=C[CH]1 ZINC001225742488 974664020 /nfs/dbraw/zinc/66/40/20/974664020.db2.gz KYYGTDVFRCEEKG-VIFPVBQESA-N -2 3 233.316 2.542 20 0 BFADHL CCc1cnc(=S)[n-]c1O[C@@H](C)C1=CC=C[CH]1 ZINC001227061552 975249089 /nfs/dbraw/zinc/24/90/89/975249089.db2.gz KFFUVZTYNODHPK-VIFPVBQESA-N -2 3 247.343 2.795 20 0 BFADHL