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-])c1cc(=O)n(-c2cccc(F)c2)[n-]1 ZINC000049668113 384558119 /nfs/dbraw/zinc/55/81/19/384558119.db2.gz NLLIYXGTGNJMRT-UHFFFAOYSA-N -2 1 222.175 1.415 40 0 BDABML CCOc1ccc(C(=O)[O-])cc1/C=N/[O-] ZINC000006963852 368315556 /nfs/dbraw/zinc/31/55/56/368315556.db2.gz GZQUMNPECGRLTQ-IZZDOVSWSA-N -2 1 209.201 1.592 40 0 BDABML CCCC[C@H](CC)[C@H](O)P(=O)([O-])[O-] ZINC000031350045 169001226 /nfs/dbraw/zinc/00/12/26/169001226.db2.gz GLYRBOZDGLTONH-JGVFFNPUSA-N -2 1 210.210 1.699 40 0 BDABML O=C([O-])c1cc(=O)n(-c2cccc(Cl)c2)[n-]1 ZINC000100690949 384651966 /nfs/dbraw/zinc/65/19/66/384651966.db2.gz GQWRDPHGPXHTMT-UHFFFAOYSA-N -2 1 238.630 1.517 40 0 BDABML O=C([O-])c1ccnc2c([O-])c(F)ccc12 ZINC000085399986 385167349 /nfs/dbraw/zinc/16/73/49/385167349.db2.gz ZMPCFOYRLHJAMR-UHFFFAOYSA-N -2 1 207.160 1.778 40 0 BDABML COc1ccccc1-c1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000050102995 175310449 /nfs/dbraw/zinc/31/04/49/175310449.db2.gz DGVHYAXOJGTZOV-UHFFFAOYSA-N -2 1 246.222 1.144 40 0 BDABML Cc1cc([O-])ccc1C(=O)CCC(=O)[O-] ZINC000005540298 346622896 /nfs/dbraw/zinc/62/28/96/346622896.db2.gz KRGPSGGDYNPYQW-UHFFFAOYSA-N -2 1 208.213 1.748 40 0 BDABML CCCC[C@@H](CC)[C@@H](O)P(=O)([O-])[O-] ZINC000031350037 343217719 /nfs/dbraw/zinc/21/77/19/343217719.db2.gz GLYRBOZDGLTONH-SFYZADRCSA-N -2 1 210.210 1.699 40 0 BDABML CC(C)CCO[P@](=O)([O-])OP(=O)([O-])[O-] ZINC000002579357 386709551 /nfs/dbraw/zinc/70/95/51/386709551.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 1 248.108 1.259 40 0 in-vivo BDABML CC(C)CCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000002579357 386709557 /nfs/dbraw/zinc/70/95/57/386709557.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 1 248.108 1.259 40 0 in-vivo BDABML CC(C)CCO[P@](=O)([O-])OP(=O)([O-])O ZINC000002579357 386709566 /nfs/dbraw/zinc/70/95/66/386709566.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 1 248.108 1.259 40 0 in-vivo BDABML CC(C)CCOP(=O)([O-])O[P@@](=O)([O-])O ZINC000002579357 386709570 /nfs/dbraw/zinc/70/95/70/386709570.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 1 248.108 1.259 40 0 in-vivo BDABML CC(C)CCOP(=O)([O-])O[P@](=O)([O-])O ZINC000002579357 386709581 /nfs/dbraw/zinc/70/95/81/386709581.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 1 248.108 1.259 40 0 in-vivo BDABML O=C([O-])c1cc(=O)n(-c2ccccc2F)[n-]1 ZINC000042411238 343436226 /nfs/dbraw/zinc/43/62/26/343436226.db2.gz AYLZHMULWXHHOE-UHFFFAOYSA-N -2 1 222.175 1.415 40 0 BDABML Cc1c2ccc([O-])cc2oc(=O)c1C(=O)[O-] ZINC000026895992 488071436 /nfs/dbraw/zinc/07/14/36/488071436.db2.gz OVCRSNCXKKOFQL-UHFFFAOYSA-N -2 1 220.180 1.505 40 0 BDABML O=C([O-])c1cc(=O)n(-c2ccc(F)cc2)[n-]1 ZINC000106634852 384926061 /nfs/dbraw/zinc/92/60/61/384926061.db2.gz VQWAGFOQLMIMNZ-UHFFFAOYSA-N -2 1 222.175 1.415 40 0 BDABML O=C([O-])C([S-])=C1OC(=O)c2ccccc21 ZINC000100746827 387473085 /nfs/dbraw/zinc/47/30/85/387473085.db2.gz COJQNGOCTDVERG-BQYQJAHWSA-N -2 1 222.221 1.540 40 0 BDABML O=C([O-])Cc1cnc(-c2cccs2)[n-]c1=O ZINC000211593682 487972376 /nfs/dbraw/zinc/97/23/76/487972376.db2.gz KJGWRROGXOAWDQ-UHFFFAOYSA-N -2 1 236.252 1.126 40 0 BDABML O=C([O-])c1cc(=O)n(-c2ccc3c(c2)OCO3)[n-]1 ZINC000217700268 385890650 /nfs/dbraw/zinc/89/06/50/385890650.db2.gz OOWOOKGKAIQRBJ-UHFFFAOYSA-N -2 1 248.194 1.005 40 0 BDABML O=C1O[C@@H](P(=O)([O-])[O-])c2ccccc21 ZINC000034334274 388652003 /nfs/dbraw/zinc/65/20/03/388652003.db2.gz FCWLIFWRJMCIAC-QMMMGPOBSA-N -2 1 214.113 1.033 40 0 BDABML CCn1c2ccccc2c([O-])c(C(=O)[O-])c1=O ZINC000169417356 172131968 /nfs/dbraw/zinc/13/19/68/172131968.db2.gz NITQDNFOEUURQD-UHFFFAOYSA-N -2 1 233.223 1.425 40 0 BDABML O=C([O-])c1cc(=O)[n-]c(-c2ccccc2F)n1 ZINC000049469999 343598810 /nfs/dbraw/zinc/59/88/10/343598810.db2.gz WOFHQKRNPVSHLD-UHFFFAOYSA-N -2 1 234.186 1.274 40 0 BDABML O=C([O-])c1cc(=O)[n-]c(COc2ccccc2)n1 ZINC000049470106 343599239 /nfs/dbraw/zinc/59/92/39/343599239.db2.gz WDNVQKSKAYJOMX-UHFFFAOYSA-N -2 1 246.222 1.047 40 0 BDABML O=C([O-])C[N-]C(=S)SCc1ccccc1 ZINC000006575149 384159063 /nfs/dbraw/zinc/15/90/63/384159063.db2.gz DKIJKONRLAWKDS-UHFFFAOYSA-N -2 1 241.337 1.879 40 0 BDABML O=C([O-])c1cc(=O)n(-c2c(F)cccc2F)[n-]1 ZINC000118627685 384205601 /nfs/dbraw/zinc/20/56/01/384205601.db2.gz FHCPXGZXTPYFHU-UHFFFAOYSA-N -2 1 240.165 1.554 40 0 BDABML CCCc1cc(=O)oc2c(C=O)c([O-])cc([O-])c12 ZINC000005807487 342770107 /nfs/dbraw/zinc/77/01/07/342770107.db2.gz ZAJHTCIZKOYEAX-UHFFFAOYSA-N -2 1 248.234 1.969 40 0 BDABML O=C([O-])c1cc(=O)n(-c2cccc(Cl)c2)[n-]1 ZINC000042411244 398015012 /nfs/dbraw/zinc/01/50/12/398015012.db2.gz ANNBJBJNNAJLMO-UHFFFAOYSA-N -2 1 238.630 1.930 40 0 BDABML Cc1ccc2[n-]c([O-])c(C(=O)O)c(=O)c2c1 ZINC000019204299 347306337 /nfs/dbraw/zinc/30/63/37/347306337.db2.gz KVUOYRJPWZMMJD-UHFFFAOYSA-N -2 1 219.196 1.240 40 0 BDABML Cc1ccc2[nH]c(=O)c(C(=O)[O-])c([O-])c2c1 ZINC000019204299 347306339 /nfs/dbraw/zinc/30/63/39/347306339.db2.gz KVUOYRJPWZMMJD-UHFFFAOYSA-N -2 1 219.196 1.240 40 0 BDABML CCCC[C@H](CC)[C@@H](O)P(=O)([O-])[O-] ZINC000031350039 169001628 /nfs/dbraw/zinc/00/16/28/169001628.db2.gz GLYRBOZDGLTONH-YUMQZZPRSA-N -2 1 210.210 1.699 40 0 BDABML Cc1cc2c(CC(=O)[O-])n[nH]c2c(C(=O)[O-])c1C ZINC000005723090 178278379 /nfs/dbraw/zinc/27/83/79/178278379.db2.gz YHZFYJOHOYKWBU-UHFFFAOYSA-N -2 1 248.238 1.505 40 0 BDABML O=C([O-])[C@@]12C[C@H]3C[C@@H](C1)C([P@@](=O)([O-])O)=C[C@H]32 ZINC000001633432 342706468 /nfs/dbraw/zinc/70/64/68/342706468.db2.gz SXBBKMOVSMMCCS-LGVNZDMBSA-N -2 1 244.183 1.179 40 0 BDABML CCc1cc(=O)[n-]c(S[C@@H](CC)C(=O)[O-])n1 ZINC000034092465 342879650 /nfs/dbraw/zinc/87/96/50/342879650.db2.gz ACOXOVVDXGDSFK-ZETCQYMHSA-N -2 1 242.300 1.288 40 0 BDABML CCc1cc(=O)[n-]c(S[C@H](CC)C(=O)[O-])n1 ZINC000034092467 342879795 /nfs/dbraw/zinc/87/97/95/342879795.db2.gz ACOXOVVDXGDSFK-SSDOTTSWSA-N -2 1 242.300 1.288 40 0 BDABML CCCC[C@@H](CC)[C@H](O)P(=O)([O-])[O-] ZINC000031350042 343217703 /nfs/dbraw/zinc/21/77/03/343217703.db2.gz GLYRBOZDGLTONH-HTQZYQBOSA-N -2 1 210.210 1.699 40 0 BDABML O=C([O-])c1cnc(-c2cccs2)[n-]c1=O ZINC000050102983 384589300 /nfs/dbraw/zinc/58/93/00/384589300.db2.gz KJQDUFIWRFOJSB-UHFFFAOYSA-N -2 1 222.225 1.197 40 0 BDABML O=C([O-])c1cc(Br)c([O-])cc1F ZINC000097437896 384519918 /nfs/dbraw/zinc/51/99/18/384519918.db2.gz NPTDQFFURDFXMK-UHFFFAOYSA-N -2 1 235.008 1.992 40 0 BDABML Cc1ccccc1-n1[n-]c(=O)cc1C(=O)[O-] ZINC000213187038 179240878 /nfs/dbraw/zinc/24/08/78/179240878.db2.gz SJUFAOFOMGENHK-UHFFFAOYSA-N -2 1 218.212 1.172 40 0 BDABML O=C([O-])c1cc(=O)n(-c2ccccc2Cl)[n-]1 ZINC000033606245 384315785 /nfs/dbraw/zinc/31/57/85/384315785.db2.gz VEFKEOWSPIJFQI-UHFFFAOYSA-N -2 1 238.630 1.930 40 0 BDABML O=C([O-])c1nc2cc(Br)c[n-]c-2n1 ZINC000071257646 388683286 /nfs/dbraw/zinc/68/32/86/388683286.db2.gz CKRCPGOGLKGUJZ-UHFFFAOYSA-N -2 1 242.032 1.419 40 0 BDABML Cc1ccc(-n2[n-]c(=O)cc2C(=O)[O-])cc1 ZINC000082286611 178348038 /nfs/dbraw/zinc/34/80/38/178348038.db2.gz OEVPMZYMJVJZCG-UHFFFAOYSA-N -2 1 218.212 1.585 40 0 BDABML CCCCSc1nc(C(=O)[O-])cc(=O)[n-]1 ZINC000004430753 342747946 /nfs/dbraw/zinc/74/79/46/342747946.db2.gz NUBJVMLEUWMEQU-UHFFFAOYSA-N -2 1 228.273 1.360 40 0 BDABML CC(C)(C)c1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000002567197 398320011 /nfs/dbraw/zinc/32/00/11/398320011.db2.gz ZHWRASIVSHHVAC-UHFFFAOYSA-N -2 1 242.300 1.244 40 0 BDABML O=C([O-])CSc1nc(C(F)F)cc(=O)[n-]1 ZINC000217638652 182473698 /nfs/dbraw/zinc/47/36/98/182473698.db2.gz BXUQIEPVJZZWEH-UHFFFAOYSA-N -2 1 236.199 1.297 40 0 BDABML O=C([O-])C(CCCc1ccsc1)C(=O)[O-] ZINC001542984400 984017745 /nfs/dbraw/zinc/01/77/45/984017745.db2.gz DCRPMALLBPBHKH-UHFFFAOYSA-N -2 1 228.269 1.856 40 0 BDABML CC(=O)c1c2ccc([O-])cc2oc(=O)c1C(=O)[O-] ZINC000001705123 383925758 /nfs/dbraw/zinc/92/57/58/383925758.db2.gz SGHBLHBAXQNQQC-UHFFFAOYSA-N -2 1 248.190 1.399 40 0 BDABML CC(C)Sc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000223442452 167339167 /nfs/dbraw/zinc/33/91/67/167339167.db2.gz SEVQEYMGXSHKGJ-UHFFFAOYSA-N -2 1 242.300 1.288 40 0 BDABML Cc1cccc(-n2[n-]c(=O)cc2C(=O)[O-])c1 ZINC000082286589 179001079 /nfs/dbraw/zinc/00/10/79/179001079.db2.gz KSYIYRYZLYBCNT-UHFFFAOYSA-N -2 1 218.212 1.585 40 0 BDABML CCOP(=O)([O-])C[P@@](=O)([O-])OCC ZINC000015020471 342890716 /nfs/dbraw/zinc/89/07/16/342890716.db2.gz WQGRJTKTBAIFNQ-UHFFFAOYSA-N -2 1 232.109 1.388 40 0 BDABML O=C([O-])c1cnc(-c2ccccc2F)[n-]c1=O ZINC000022124081 350877674 /nfs/dbraw/zinc/87/76/74/350877674.db2.gz BYVGMVMYDBDHMH-UHFFFAOYSA-N -2 1 234.186 1.274 40 0 BDABML O=C([O-])c1ccccc1C=C1SC(=O)[N-]C1=O ZINC000003196727 342731478 /nfs/dbraw/zinc/73/14/78/342731478.db2.gz SZDWKUZSOLPKOW-VMPITWQZSA-N -2 1 249.247 1.709 40 0 BDABML O=C([O-])c1cc2c(Br)[n-]cnc-2n1 ZINC000091302195 384115266 /nfs/dbraw/zinc/11/52/66/384115266.db2.gz GJTZRAMZDFKZCN-UHFFFAOYSA-N -2 1 242.032 1.419 40 0 BDABML O=C1O[C@H](P(=O)([O-])[O-])c2ccccc21 ZINC000034334276 388651585 /nfs/dbraw/zinc/65/15/85/388651585.db2.gz FCWLIFWRJMCIAC-MRVPVSSYSA-N -2 1 214.113 1.033 40 0 BDABML O=C([O-])Cc1cnc(-c2ccccc2F)[n-]c1=O ZINC000049468576 384535719 /nfs/dbraw/zinc/53/57/19/384535719.db2.gz XWYFXSXAGWWBQB-UHFFFAOYSA-N -2 1 248.213 1.203 40 0 BDABML O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O ZINC000000896125 342694518 /nfs/dbraw/zinc/69/45/18/342694518.db2.gz QWRYPHZJTWQLFX-UHFFFAOYSA-N -2 1 246.218 1.740 40 0 biogenic,in-vitro BDABML O=C([O-])c1cc(=O)n(-c2ccc(F)cc2F)[n-]1 ZINC000042411232 343436368 /nfs/dbraw/zinc/43/63/68/343436368.db2.gz ANSCYOUWDAQPGP-UHFFFAOYSA-N -2 1 240.165 1.554 40 0 BDABML