smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC[C@H](C(=O)[O-])P(=O)([O-])[O-] ZINC000002573721 361241505 /nfs/dbraw/zinc/24/15/05/361241505.db2.gz QCAOXEJHHFDENQ-SECBINFHSA-N -3 3 252.247 2.368 50 30 CEEAHL CCCCCCCC[C@@H](C(=O)[O-])P(=O)([O-])[O-] ZINC000100071587 364539085 /nfs/dbraw/zinc/53/90/85/364539085.db2.gz QCAOXEJHHFDENQ-VIFPVBQESA-N -3 3 252.247 2.368 50 30 CEEAHL O=S(=O)([O-])c1ccc(NN=Cc2ccccc2[O-])cc1 ZINC000004743943 170009575 /nfs/dbraw/zinc/00/95/75/170009575.db2.gz BITDQPYMSXJPRE-NTEUORMPSA-N -2 3 292.316 2.085 50 30 CEEAHL Cc1cc([N-]C(=O)N=S(=O)([O-])c2ccc(C)cc2)on1 ZINC000004110310 361300230 /nfs/dbraw/zinc/30/02/30/361300230.db2.gz DNZQFHFUVRGPNA-UHFFFAOYSA-N -2 3 295.320 2.006 50 30 CEEAHL O=S(=O)([O-])c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252614435 371459177 /nfs/dbraw/zinc/45/91/77/371459177.db2.gz JJFOVJWBNLVIBD-UHFFFAOYSA-N -2 3 277.301 2.390 50 30 CEEAHL Cc1ccc2c(c1)/C(=N/[O-])C[C@@]([O-])(C(F)(F)F)O2 ZINC000013512354 301875801 /nfs/dbraw/zinc/87/58/01/301875801.db2.gz UUTPWWFKHYOFRA-CYANDVJASA-N -2 3 261.199 2.207 50 30 CEEAHL Cc1ccc2c(c1)/C(=N\[O-])C[C@@]([O-])(C(F)(F)F)O2 ZINC000100676112 301875935 /nfs/dbraw/zinc/87/59/35/301875935.db2.gz UUTPWWFKHYOFRA-SOOGHKCXSA-N -2 3 261.199 2.207 50 30 CEEAHL O=C([O-])[C@H](Cc1ccccc1)/N=C/c1ccc(O)cc1[O-] ZINC000024717774 361612750 /nfs/dbraw/zinc/61/27/50/361612750.db2.gz OVUZTCHQFQALSR-FBJMNJBLSA-N -2 3 285.299 2.213 50 30 CEEAHL N#Cc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1 ZINC000161287485 526683176 /nfs/dbraw/zinc/68/31/76/526683176.db2.gz RBRHOLRYKLZSAQ-UHFFFAOYSA-N -2 3 292.291 2.204 50 30 CEEAHL Cc1ccc2c(c1)/C(=N\[O-])C[C@]([O-])(C(F)(F)F)O2 ZINC000100676109 364549629 /nfs/dbraw/zinc/54/96/29/364549629.db2.gz UUTPWWFKHYOFRA-IIBSKXHVSA-N -2 3 261.199 2.207 50 30 CEEAHL Cc1n[n-]c(=S)n1N=Cc1cc(Cl)ccc1[O-] ZINC000252608359 371459578 /nfs/dbraw/zinc/45/95/78/371459578.db2.gz HJWFXTPIVOHKFF-UHFFFAOYSA-N -2 3 268.729 2.490 50 30 CEEAHL O=C(/C=C/c1ccc(O)c(O)c1)c1ccc([O-])cc1[O-] ZINC000012428433 361385252 /nfs/dbraw/zinc/38/52/52/361385252.db2.gz AYMYWHCQALZEGT-ORCRQEGFSA-N -2 3 272.256 2.405 50 30 biogenic,in-vivo CEEAHL [O-]c1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000245253871 394497639 /nfs/dbraw/zinc/49/76/39/394497639.db2.gz IEWOTCLDQOULNQ-UHFFFAOYSA-N -2 3 288.254 2.173 50 30 CEEAHL O=S(=O)([O-])c1ccc(/N=C/c2ccc([O-])cc2O)cc1 ZINC000001882131 361223141 /nfs/dbraw/zinc/22/31/41/361223141.db2.gz KYCBKZBWVFUCLS-RIYZIHGNSA-N -2 3 293.300 2.095 50 30 CEEAHL O=S(=O)([O-])c1ccc(/N=C/c2ccc(O)cc2[O-])cc1 ZINC000001882131 361223147 /nfs/dbraw/zinc/22/31/47/361223147.db2.gz KYCBKZBWVFUCLS-RIYZIHGNSA-N -2 3 293.300 2.095 50 30 CEEAHL O=C(/C=C/c1cc(O)cc(O)c1)c1ccc([O-])cc1[O-] ZINC000014726145 361460132 /nfs/dbraw/zinc/46/01/32/361460132.db2.gz ZSMOFGFLBCKTKA-DAFODLJHSA-N -2 3 272.256 2.405 50 30 CEEAHL Cc1nc([O-])c(C=Nc2ccc(Cl)cc2)c(=O)[n-]1 ZINC000005009413 170054598 /nfs/dbraw/zinc/05/45/98/170054598.db2.gz NJSPTUAKHSXGOV-MKMNVTDBSA-N -2 3 263.684 2.188 50 30 CEEAHL O=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1[O-] ZINC000000617477 361190961 /nfs/dbraw/zinc/19/09/61/361190961.db2.gz LFHJMHMAAUMJTO-UHFFFAOYSA-N -2 3 277.301 2.086 50 30 CEEAHL [O-]c1ccccc1C=Nn1c(=S)[n-]nc1C(F)F ZINC000002790133 361251164 /nfs/dbraw/zinc/25/11/64/361251164.db2.gz BSQFVRWMRXYNKY-WLRTZDKTSA-N -2 3 270.264 2.092 50 30 CEEAHL COc1ccc(C(C)=NNc2n[n-]c(=S)[n-]2)c(OC)c1 ZINC000245253939 370806883 /nfs/dbraw/zinc/80/68/83/370806883.db2.gz UHEZLPWEOIZSFG-UHFFFAOYSA-N -2 3 293.352 2.321 50 30 CEEAHL O=C([O-])[C@@H](Cc1ccccc1)/N=C/c1ccc(O)cc1[O-] ZINC000024717769 361612606 /nfs/dbraw/zinc/61/26/06/361612606.db2.gz OVUZTCHQFQALSR-NGWPFTMJSA-N -2 3 285.299 2.213 50 30 CEEAHL O=C([O-])c1ccc(NN=Cc2ccc(O)cc2[O-])cc1 ZINC000004039328 361297338 /nfs/dbraw/zinc/29/73/38/361297338.db2.gz IKFRUXGJOPWRNZ-OVCLIPMQSA-N -2 3 272.260 2.242 50 30 CEEAHL Cc1ccc2c(c1)C(=N[O-])C[C@]([O-])(C(F)(F)F)O2 ZINC000252630110 371461045 /nfs/dbraw/zinc/46/10/45/371461045.db2.gz UUTPWWFKHYOFRA-SNVBAGLBSA-N -2 3 261.199 2.207 50 30 CEEAHL N#CC(=N[N-]c1n[n-]c(C(F)(F)F)n1)c1ccccc1 ZINC000094993238 364321033 /nfs/dbraw/zinc/32/10/33/364321033.db2.gz QDOARLXNLYOJJE-CAOOACKPSA-N -2 3 280.213 2.163 50 30 CEEAHL Cc1ccc2c(c1)/C(=N/[O-])C[C@]([O-])(C(F)(F)F)O2 ZINC000013512350 301875861 /nfs/dbraw/zinc/87/58/61/301875861.db2.gz UUTPWWFKHYOFRA-XBLUXWHVSA-N -2 3 261.199 2.207 50 30 CEEAHL O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccc([O-])cc2O)c1 ZINC000020436410 171201834 /nfs/dbraw/zinc/20/18/34/171201834.db2.gz ITHFIZLJDUNPPK-VGOFMYFVSA-N -2 3 274.232 2.462 50 30 CEEAHL O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccc(O)cc2[O-])c1 ZINC000020436410 171201836 /nfs/dbraw/zinc/20/18/36/171201836.db2.gz ITHFIZLJDUNPPK-VGOFMYFVSA-N -2 3 274.232 2.462 50 30 CEEAHL N#Cc1c(=O)[n-]c(=S)[nH]c1-c1c([O-])ccc2ccccc21 ZINC000226762079 303174111 /nfs/dbraw/zinc/17/41/11/303174111.db2.gz GUBNNPHQRNLKFO-UHFFFAOYSA-N -2 3 295.323 2.456 50 30 CEEAHL [O-]c1ccc(Br)c(C=Nn2cn[n-]c2=S)c1 ZINC000002788762 361251606 /nfs/dbraw/zinc/25/16/06/361251606.db2.gz UZRYXLKASTUYLH-UUILKARUSA-N -2 3 299.153 2.291 50 30 CEEAHL O=S(=O)([N-]c1ccccc1)c1sccc1/C=N/[O-] ZINC000003160055 361265704 /nfs/dbraw/zinc/26/57/04/361265704.db2.gz DGEZXZKGICFOOY-XYOKQWHBSA-N -2 3 282.346 2.357 50 30 CEEAHL Cc1cc([O-])c(C(=O)/C=C/c2ccccc2[O-])c(=O)o1 ZINC000013125161 361419861 /nfs/dbraw/zinc/41/98/61/361419861.db2.gz AZQKZBRHHSPNFC-VOTSOKGWSA-N -2 3 272.256 2.256 50 30 CEEAHL O=C([O-])c1ccc(NN=Cc2ccc(O)cc2[O-])cc1 ZINC000252611520 371458964 /nfs/dbraw/zinc/45/89/64/371458964.db2.gz IKFRUXGJOPWRNZ-UHFFFAOYSA-N -2 3 272.260 2.242 50 30 CEEAHL CC(=NNc1n[n-]c(=S)[n-]1)c1ccc2c(c1)OCO2 ZINC000020608304 171267705 /nfs/dbraw/zinc/26/77/05/171267705.db2.gz BNPWHOCRDXHAPU-AWNIVKPZSA-N -2 3 277.309 2.032 50 30 CEEAHL [O-]c1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000000453425 361176046 /nfs/dbraw/zinc/17/60/46/361176046.db2.gz IEWOTCLDQOULNQ-LHHJGKSTSA-N -2 3 288.254 2.173 50 30 CEEAHL O=S(=O)([O-])c1ccc([O-])c(C=Nc2ccccc2)c1 ZINC000254484575 371535617 /nfs/dbraw/zinc/53/56/17/371535617.db2.gz RRAFKHOGALZCAC-UHFFFAOYSA-N -2 3 277.301 2.390 50 30 CEEAHL Cc1ccc2c(c1)C(=N[O-])C[C@@]([O-])(C(F)(F)F)O2 ZINC000252630109 371460998 /nfs/dbraw/zinc/46/09/98/371460998.db2.gz UUTPWWFKHYOFRA-JTQLQIEISA-N -2 3 261.199 2.207 50 30 CEEAHL