smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(Nc2cc(F)c(F)c(C(=O)[O-])c2)c([O-])cc1F ZINC001215469485 1093987068 /nfs/dbraw/zinc/98/70/68/1093987068.db2.gz XYVGCHHEIMJVTE-UHFFFAOYSA-N -2 0 308.215 3.123 20 30 DGEDRL CCOc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])cc1 ZINC000806558745 617630287 /nfs/dbraw/zinc/63/02/87/617630287.db2.gz KKOVYGSHXUOHNJ-BJMVGYQFSA-N -2 0 312.321 3.385 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C\c2cccnc2Cl)c([O-])c1 ZINC000806559057 617630618 /nfs/dbraw/zinc/63/06/18/617630618.db2.gz SYBDNLWWCZDIKF-XQRVVYSFSA-N -2 0 303.701 3.035 20 30 DGEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2cccnc2Cl)c1 ZINC000757473232 621715215 /nfs/dbraw/zinc/71/52/15/621715215.db2.gz NJOCMIFKPVQDJW-HWKANZROSA-N -2 0 303.701 3.035 20 30 DGEDRL Cc1ccc(C(=O)/C=C/c2cccc(OCC(=O)[O-])c2)c([O-])c1 ZINC000757475380 621716129 /nfs/dbraw/zinc/71/61/29/621716129.db2.gz JPUVRWGMCMYWCJ-SOFGYWHQSA-N -2 0 312.321 3.060 20 30 DGEDRL O=C([O-])c1ccc(NN=Cc2ccc(C(=O)[O-])cc2Cl)cc1 ZINC000783769511 624394163 /nfs/dbraw/zinc/39/41/63/624394163.db2.gz HGNNCJCYQUMEOC-UHFFFAOYSA-N -2 0 318.716 3.182 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)c([O-])c1 ZINC000806559376 626721151 /nfs/dbraw/zinc/72/11/51/626721151.db2.gz ZDWBIUTYEKDAED-QHHAFSJGSA-N -2 0 304.248 3.265 20 30 DGEDRL Cc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])ccc1C#N ZINC000806561789 626721744 /nfs/dbraw/zinc/72/17/44/626721744.db2.gz ZZXDHCDDUDDUDS-XVNBXDOJSA-N -2 0 307.305 3.167 20 30 DGEDRL COc1ccc(F)cc1/C=C/C(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000812243367 627364532 /nfs/dbraw/zinc/36/45/32/627364532.db2.gz KLEAEOAWLKUXKW-GORDUTHDSA-N -2 0 316.284 3.134 20 30 DGEDRL O=C([O-])NC1(C/N=C\c2cc(Cl)cc(Cl)c2[O-])CCC1 ZINC000834155519 629673947 /nfs/dbraw/zinc/67/39/47/629673947.db2.gz ZSKXAMKZJQMOLX-SOFYXZRVSA-N -2 0 317.172 3.308 20 30 DGEDRL O=C([O-])c1csc(C(=O)/C=C\c2cc(F)c([O-])c(F)c2)c1 ZINC001602558077 1192988122 /nfs/dbraw/zinc/98/81/22/1192988122.db2.gz JWOYHXMMWNSFQM-UPHRSURJSA-N -2 0 310.277 3.326 20 30 DGEDRL CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc(C(=O)[O-])co2)s1 ZINC001603545854 1193020756 /nfs/dbraw/zinc/02/07/56/1193020756.db2.gz SOFLUSCGZIRYFQ-VIFPVBQESA-N -2 0 318.354 3.222 20 30 DGEDRL O=C([O-])c1csc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)c1 ZINC001610824230 1193410566 /nfs/dbraw/zinc/41/05/66/1193410566.db2.gz NHLXMZJFAGDQNM-UTCJRWHESA-N -2 0 302.307 3.041 20 30 DGEDRL Cc1sc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C#N)c1C ZINC001176236176 1098292358 /nfs/dbraw/zinc/29/23/58/1098292358.db2.gz FXHKHFPNRSVHED-UHFFFAOYSA-N -2 0 316.338 3.377 20 30 DGEDRL Cc1csc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C#N ZINC001176236410 1098292404 /nfs/dbraw/zinc/29/24/04/1098292404.db2.gz LXAYUIPLRUWLKR-UHFFFAOYSA-N -2 0 302.311 3.068 20 30 DGEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(C2CC2)cc1 ZINC001190471966 1100280729 /nfs/dbraw/zinc/28/07/29/1100280729.db2.gz LMQRYDGBAMPEQT-UHFFFAOYSA-N -2 0 320.395 3.004 20 30 DGEDRL N#Cc1cnc2cc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc2c1 ZINC001242162884 1101953957 /nfs/dbraw/zinc/95/39/57/1101953957.db2.gz LJRNBUJQPNCSLN-UHFFFAOYSA-N -2 0 318.288 3.170 20 30 DGEDRL N#Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2cc[nH]c21 ZINC001242162317 1101954492 /nfs/dbraw/zinc/95/44/92/1101954492.db2.gz FKUKCCOBNHPNCA-UHFFFAOYSA-N -2 0 306.277 3.103 20 30 DGEDRL O=C([O-])c1ccc2[nH]cc(C=NNc3ccccc3C(=O)[O-])c2c1 ZINC000740190721 574928051 /nfs/dbraw/zinc/92/80/51/574928051.db2.gz POOPVFQUGZNCOX-UHFFFAOYSA-N -2 0 323.308 3.010 20 30 DGEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(F)c(F)c2)c1 ZINC000757472536 621714799 /nfs/dbraw/zinc/71/47/99/621714799.db2.gz KACYIECAVXOQDC-GORDUTHDSA-N -2 0 304.248 3.265 20 30 DGEDRL COc1ccc(C)cc1/C=C/C(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000757471461 621715027 /nfs/dbraw/zinc/71/50/27/621715027.db2.gz CQZIEKZILVUOML-GQCTYLIASA-N -2 0 312.321 3.304 20 30 DGEDRL Cc1cc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2[O-])cc(C)c1O ZINC000757472509 621715055 /nfs/dbraw/zinc/71/50/55/621715055.db2.gz JRJDPCJVONEILB-HWKANZROSA-N -2 0 312.321 3.309 20 30 DGEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(F)cc2F)c1 ZINC000757474541 621715312 /nfs/dbraw/zinc/71/53/12/621715312.db2.gz UULQFROBMZBQEI-GORDUTHDSA-N -2 0 304.248 3.265 20 30 DGEDRL CCOc1ccccc1/C=C\C(=O)c1ccc(C(=O)[O-])cc1[O-] ZINC000806559289 626721090 /nfs/dbraw/zinc/72/10/90/626721090.db2.gz YRFVHYCMOOZRLT-NTMALXAHSA-N -2 0 312.321 3.385 20 30 DGEDRL CC(N=Nc1cccc(C(=O)[O-])c1)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C ZINC000814687389 627583493 /nfs/dbraw/zinc/58/34/93/627583493.db2.gz GWVXCDVVGKQSDV-OCCSQVGLSA-N -2 0 318.373 3.310 20 30 DGEDRL CC(N=Nc1ccccc1C(=O)[O-])[C@@H](C)CCCCC(=O)[O-] ZINC000814769170 627589899 /nfs/dbraw/zinc/58/98/99/627589899.db2.gz UXPSTRWXKHDCNW-NSHDSACASA-N -2 0 306.362 3.454 20 30 DGEDRL O=C([O-])NC1(C/N=C/c2cc(Cl)cc(Cl)c2[O-])CCC1 ZINC000834155517 629673641 /nfs/dbraw/zinc/67/36/41/629673641.db2.gz ZSKXAMKZJQMOLX-OMCISZLKSA-N -2 0 317.172 3.308 20 30 DGEDRL O=C(/C=C\c1ccc([N+](=O)[O-])c([O-])c1)c1ccc([O-])c(F)c1 ZINC000255840636 655910547 /nfs/dbraw/zinc/91/05/47/655910547.db2.gz BEPUQZKASGFSAX-DJWKRKHSSA-N -2 0 303.245 3.041 20 30 DGEDRL O=C([O-])c1cccc(/C=C2/C[C@H](C(=O)[O-])c3ccccc3C2=O)c1 ZINC001606509405 974000795 /nfs/dbraw/zinc/00/07/95/974000795.db2.gz CYDVMSLETDSIQO-OVHOFWQVSA-N -2 0 322.316 3.223 20 30 DGEDRL CCOc1ccc(C(=O)[O-])cc1Nc1scc([O-])c1C#N ZINC001214270734 1093746716 /nfs/dbraw/zinc/74/67/16/1093746716.db2.gz MHHLQCKQIJWSPR-UHFFFAOYSA-N -2 0 304.327 3.166 20 30 DGEDRL CCOc1ccc(C(=O)[O-])cc1Nc1cc(C#N)c(F)cc1[O-] ZINC001214276481 1093748288 /nfs/dbraw/zinc/74/82/88/1093748288.db2.gz INYHHQJRPVOKTJ-UHFFFAOYSA-N -2 0 316.288 3.243 20 30 DGEDRL Cc1cc(C#N)c(F)cc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176243626 1098294799 /nfs/dbraw/zinc/29/47/99/1098294799.db2.gz AJHMRSKOAUEBJG-UHFFFAOYSA-N -2 0 314.272 3.146 20 30 DGEDRL N#CCc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1F ZINC001176243338 1098294821 /nfs/dbraw/zinc/29/48/21/1098294821.db2.gz HJZYOFBSNCXDTF-UHFFFAOYSA-N -2 0 314.272 3.032 20 30 DGEDRL N#Cc1ccc2ccnc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2c1 ZINC001242159897 1101950515 /nfs/dbraw/zinc/95/05/15/1101950515.db2.gz WGCHYQNINQHDOG-UHFFFAOYSA-N -2 0 318.288 3.170 20 30 DGEDRL N#Cc1ccc(-c2c(C(=O)[O-])cccc2C(=O)[O-])c(Cl)c1 ZINC001244327552 1103363638 /nfs/dbraw/zinc/36/36/38/1103363638.db2.gz LLSVFZMFBKVWOK-UHFFFAOYSA-N -2 0 301.685 3.275 20 30 DGEDRL N#Cc1c(Cl)cccc1-c1c(C(=O)[O-])cccc1C(=O)[O-] ZINC001244724042 1103655950 /nfs/dbraw/zinc/65/59/50/1103655950.db2.gz ITARYAZMCFNTQU-UHFFFAOYSA-N -2 0 301.685 3.275 20 30 DGEDRL C[C@@H](Oc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1)C(=O)[O-] ZINC000794698960 602112205 /nfs/dbraw/zinc/11/22/05/602112205.db2.gz CRIMUDPKRJZIKM-NXIHDVOMSA-N -2 0 312.321 3.140 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(O)c(Cl)c2)c([O-])c1 ZINC000806560936 617634862 /nfs/dbraw/zinc/63/48/62/617634862.db2.gz QASUIZWUWGXXJG-ORCRQEGFSA-N -3 0 318.712 3.346 20 30 DGEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2c(F)cccc2F)c1 ZINC000757471742 621714943 /nfs/dbraw/zinc/71/49/43/621714943.db2.gz DELVKBMOBLKMAM-ALCCZGGFSA-N -2 0 304.248 3.265 20 30 DGEDRL Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)c([O-])c1 ZINC000757474707 621715325 /nfs/dbraw/zinc/71/53/25/621715325.db2.gz DDUUFAAZAHMLMK-WEVVVXLNSA-N -2 0 312.321 3.060 20 30 DGEDRL COc1ccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1C ZINC000757475178 621715954 /nfs/dbraw/zinc/71/59/54/621715954.db2.gz ZSEPNYWZFHWMLO-UTCJRWHESA-N -2 0 312.321 3.304 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccc(F)c(F)c2)c([O-])c1 ZINC000806559374 626721125 /nfs/dbraw/zinc/72/11/25/626721125.db2.gz ZDWBIUTYEKDAED-KXFIGUGUSA-N -2 0 304.248 3.265 20 30 DGEDRL N#CC(=C([O-])c1ccc(C(=O)[O-])cc1F)c1nc2ccccc2o1 ZINC001601047283 1192913778 /nfs/dbraw/zinc/91/37/78/1192913778.db2.gz LUQXXLWUWQIPPM-LLVKDONJSA-N -2 0 324.267 3.155 20 30 DGEDRL N#CC(=C([O-])c1ccc(C(=O)[O-])s1)c1nc2ccccc2o1 ZINC001608170523 1193280405 /nfs/dbraw/zinc/28/04/05/1193280405.db2.gz QCOWQWQQRSEQEI-MRVPVSSYSA-N -2 0 312.306 3.078 20 30 DGEDRL O=C([O-])[C@@H]1CC[C@H](/N=C/c2cc(Cl)cc(Cl)c2[O-])C1 ZINC001608804899 1193305019 /nfs/dbraw/zinc/30/50/19/1193305019.db2.gz RLFGRJMDDXCMJL-LVQUNVSQSA-N -2 0 302.157 3.371 20 30 DGEDRL CC(=NNc1ccc(C)c(C(=O)[O-])c1)c1csc(C(=O)[O-])c1 ZINC001589016409 984994659 /nfs/dbraw/zinc/99/46/59/984994659.db2.gz LUIHOCHPPDFOOA-UHFFFAOYSA-N -2 0 318.354 3.289 20 30 DGEDRL N#Cc1oc2ccccc2c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176240463 1098294091 /nfs/dbraw/zinc/29/40/91/1098294091.db2.gz XMTIZRBQLNRKBG-UHFFFAOYSA-N -2 0 322.276 3.444 20 30 DGEDRL N#Cc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl ZINC001176242030 1098294129 /nfs/dbraw/zinc/29/41/29/1098294129.db2.gz KOMDIBQRADYREO-UHFFFAOYSA-N -2 0 316.700 3.352 20 30 DGEDRL N#Cc1cnc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2sccc21 ZINC001242161161 1101952405 /nfs/dbraw/zinc/95/24/05/1101952405.db2.gz YMNRXQVRYMROQC-UHFFFAOYSA-N -2 0 324.317 3.231 20 30 DGEDRL N#Cc1c[nH]c2cc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc12 ZINC001242163212 1101954382 /nfs/dbraw/zinc/95/43/82/1101954382.db2.gz QEVFXIVIPUMMPP-UHFFFAOYSA-N -2 0 306.277 3.103 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C/c2cc(F)c(F)c(F)c2)c([O-])c1 ZINC000806558607 617629610 /nfs/dbraw/zinc/62/96/10/617629610.db2.gz HNEDYQJINBSLRI-DAFODLJHSA-N -2 0 322.238 3.404 20 30 DGEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2cc(F)c(F)c(F)c2)c1 ZINC000757473003 621715274 /nfs/dbraw/zinc/71/52/74/621715274.db2.gz LZSVYVZNEGNYKB-IWQZZHSRSA-N -2 0 322.238 3.404 20 30 DGEDRL O=C([O-])c1ccc(C(=O)/C=C/c2nc(Cl)cs2)c([O-])c1 ZINC000806558406 626720592 /nfs/dbraw/zinc/72/05/92/626720592.db2.gz BMGQQUOOEABKBY-ONEGZZNKSA-N -2 0 309.730 3.096 20 30 DGEDRL CC(N=Nc1ccc(C(=O)[O-])cc1)[C@H](C)CCCCC(=O)[O-] ZINC000814680928 627583397 /nfs/dbraw/zinc/58/33/97/627583397.db2.gz OVCWHJYCZHEORK-LLVKDONJSA-N -2 0 306.362 3.454 20 30 DGEDRL C[C@H]1C(N=Nc2ccc(Cl)c(C(=O)[O-])c2)CC[C@@H]1CC(=O)[O-] ZINC000814690034 627584085 /nfs/dbraw/zinc/58/40/85/627584085.db2.gz QXFTXJZDGVQWAH-RKDXNWHRSA-N -2 0 324.764 3.327 20 30 DGEDRL C[C@H]1C(N=Nc2ccc(Cl)c(C(=O)[O-])c2)CC[C@H]1CC(=O)[O-] ZINC000814690031 627584104 /nfs/dbraw/zinc/58/41/04/627584104.db2.gz QXFTXJZDGVQWAH-BDAKNGLRSA-N -2 0 324.764 3.327 20 30 DGEDRL O=C([O-])c1cc(/C=C/C(=O)c2ccc3ccccc3c2[O-])c[nH]1 ZINC000833298538 629579932 /nfs/dbraw/zinc/57/99/32/629579932.db2.gz YQAYWDYSSOTCLX-VMPITWQZSA-N -2 0 307.305 3.468 20 30 DGEDRL O=C(/C=C\c1cc([O-])ccc1[N+](=O)[O-])c1ccc(F)cc1[O-] ZINC000255135167 655608591 /nfs/dbraw/zinc/60/85/91/655608591.db2.gz DCZGLOQHSDJPNU-BHQIHCQQSA-N -2 0 303.245 3.041 20 30 DGEDRL O=C([O-])CCOc1cccc(C=CC(=O)c2sccc2[O-])c1 ZINC000184516599 656119562 /nfs/dbraw/zinc/11/95/62/656119562.db2.gz RNTWOFHYTWMURY-SNAWJCMRSA-N -2 0 318.350 3.203 20 30 DGEDRL O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1cc(F)ccc1[O-] ZINC000156668381 658933346 /nfs/dbraw/zinc/93/33/46/658933346.db2.gz FUWIEMRKFPCXNJ-DAFODLJHSA-N -2 0 303.245 3.041 20 30 DGEDRL C[C@@H]1C(N=Nc2ccc(C(=O)[O-])c(Cl)c2)CC[C@@H]1CC(=O)[O-] ZINC001604618065 1193084960 /nfs/dbraw/zinc/08/49/60/1193084960.db2.gz KUDPCNMJVLNVDA-DTWKUNHWSA-N -2 0 324.764 3.327 20 30 DGEDRL CC(C)c1csc(C(C#N)=C([O-])c2cc(C(=O)[O-])co2)n1 ZINC001592008355 976675973 /nfs/dbraw/zinc/67/59/73/976675973.db2.gz JCYUDDIGXFWGHJ-SECBINFHSA-N -2 0 304.327 3.048 20 30 DGEDRL C=C[C@@H](C)Oc1cc(O)cc2oc3c(O)ccc(O)c3c(=O)c12 ZINC001234122909 1098499248 /nfs/dbraw/zinc/49/92/48/1098499248.db2.gz BYEWNKZUZPZRMW-MRVPVSSYSA-N -2 0 314.293 3.016 20 30 DGEDRL C=C[C@@H](C)Oc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12 ZINC001234748461 1098658627 /nfs/dbraw/zinc/65/86/27/1098658627.db2.gz IMWJWEAQCBHQME-MRVPVSSYSA-N -2 0 314.293 3.016 20 30 DGEDRL C=C[C@@H](C)Oc1c(O)ccc2c1oc1cc(O)cc(O)c1c2=O ZINC001234752125 1098659756 /nfs/dbraw/zinc/65/97/56/1098659756.db2.gz FESOERLYAWVTGD-MRVPVSSYSA-N -2 0 314.293 3.016 20 30 DGEDRL O=C([O-])c1cncc(-c2cc(/C=N/[O-])cc(C(F)(F)F)c2)c1 ZINC001241804205 1101715287 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