smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])cs1)C(C)C ZINC000042589872 362105085 /nfs/dbraw/zinc/10/50/85/362105085.db2.gz GSZINDKZTUWQSA-SECBINFHSA-N -2 3 291.394 2.159 10 0 CEAEHL CC(C)[C@](C)(CC(=O)[N-]OCc1ccccc1)C(=O)[O-] ZINC000086435762 179292886 /nfs/dbraw/zinc/29/28/86/179292886.db2.gz BGCGTXDWCVQNGQ-HNNXBMFYSA-N -2 3 279.336 2.371 10 0 CEAEHL CCCOc1ccc([C@H](C)N(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774269 179326691 /nfs/dbraw/zinc/32/66/91/179326691.db2.gz PFXWSIKAOXVKSZ-NSHDSACASA-N -2 3 295.335 2.008 10 0 CEAEHL C[C@H]1CN(Cc2ccc([O-])c(Cl)c2)C[C@@H]1C(=O)[O-] ZINC000086774455 179326865 /nfs/dbraw/zinc/32/68/65/179326865.db2.gz NMLSFHHHPZXNGW-WPRPVWTQSA-N -2 3 269.728 2.198 10 0 CEAEHL O=C([O-])c1cc([O-])c(Br)cc1OC(F)F ZINC000575682203 366327202 /nfs/dbraw/zinc/32/72/02/366327202.db2.gz OWCAZLUMQPXHMK-UHFFFAOYSA-N -2 3 283.024 2.454 10 0 CEAEHL O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc([O-])c1 ZINC000021960057 171342243 /nfs/dbraw/zinc/34/22/43/171342243.db2.gz DSEMXXBKSWZSGK-DDTOSNHZSA-N -2 3 289.331 2.250 10 0 CEAEHL CCc1c([O-])nc(-c2ccc(OC(C)C)cc2)[n-]c1=O ZINC000035288336 172105771 /nfs/dbraw/zinc/10/57/71/172105771.db2.gz JUZLFUQQKFSGFV-UHFFFAOYSA-N -2 3 274.320 2.492 10 0 CEAEHL C[C@@H]1CCCN(C(=O)Nc2ccc(C(=O)[O-])cc2[O-])C1 ZINC000040531075 174317133 /nfs/dbraw/zinc/31/71/33/174317133.db2.gz JXYGXEUBOSUTDG-SECBINFHSA-N -2 3 278.308 2.354 10 0 CEAEHL CCN(C(=O)c1cccc(C)c1[O-])[C@H](C)CC(=O)[O-] ZINC000061178573 520096660 /nfs/dbraw/zinc/09/66/60/520096660.db2.gz AEYWFGREWYWCSX-SNVBAGLBSA-N -2 3 265.309 2.026 10 0 CEAEHL O=c1cc([O-])nc(-c2ccc(F)c(Br)c2)[n-]1 ZINC000082589169 178125460 /nfs/dbraw/zinc/12/54/60/178125460.db2.gz RJFLYIIJHDJORF-UHFFFAOYSA-N -2 3 285.072 2.044 10 0 CEAEHL CCCc1c([O-])c(C(C)=O)c(OC)c(C(C)=O)c1[O-] ZINC000584603633 344963725 /nfs/dbraw/zinc/96/37/25/344963725.db2.gz 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/nfs/dbraw/zinc/33/63/96/174336396.db2.gz ZPRHJWGVHNDLAS-QMMMGPOBSA-N -2 3 266.297 2.353 10 0 CEAEHL CC[C@H]1CCCN1C(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000040604570 174352234 /nfs/dbraw/zinc/35/22/34/174352234.db2.gz YQNJTENMKGMKOW-JTQLQIEISA-N -2 3 278.308 2.497 10 0 CEAEHL O=c1[n-]c(Cc2ccccc2)nc([O-])c1-c1ccccc1 ZINC000616220322 348461676 /nfs/dbraw/zinc/46/16/76/348461676.db2.gz ZSDVEOWXSGHRAD-UHFFFAOYSA-N -2 3 278.311 2.068 10 0 CEAEHL Cc1ccc([O-])c(CNc2ccccc2C(=O)[O-])n1 ZINC000091993645 180301591 /nfs/dbraw/zinc/30/15/91/180301591.db2.gz SXDOPXFZIZGARN-UHFFFAOYSA-N -2 3 258.277 2.406 10 0 CEAEHL Cc1ccc([O-])c(CN(C)Cc2ccc(C(=O)[O-])cc2)n1 ZINC000091996612 180302300 /nfs/dbraw/zinc/30/23/00/180302300.db2.gz DNMMQISOKWIGAD-UHFFFAOYSA-N -2 3 286.331 2.426 10 0 CEAEHL O=S(=O)([N-]c1nc2ccccc2[nH]1)c1ccc([O-])cc1 ZINC000110538718 186302752 /nfs/dbraw/zinc/30/27/52/186302752.db2.gz OOXKIXSZFTUZGG-UHFFFAOYSA-N -2 3 289.316 2.069 10 0 CEAEHL CCc1c([O-])nc(Cc2cc(C)cc(C)c2)[n-]c1=O 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CCS(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCCC2 ZINC000037326506 173127509 /nfs/dbraw/zinc/12/75/09/173127509.db2.gz SOHQKSCVLOSCND-UHFFFAOYSA-N -2 3 289.378 2.087 10 0 CEAEHL CC(C)[C@H](C)NC(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000040548465 174326264 /nfs/dbraw/zinc/32/62/64/174326264.db2.gz USAZZRPECFFIFO-QMMMGPOBSA-N -2 3 266.297 2.256 10 0 CEAEHL Cc1cccc(C(=O)N[C@]2(C(=O)[O-])CCC[C@@H](C)C2)c1[O-] ZINC000041034058 174457543 /nfs/dbraw/zinc/45/75/43/174457543.db2.gz ULCLAWNENAQYNQ-QLJPJBMISA-N -2 3 291.347 2.464 10 0 CEAEHL CC[C@H](CCNC(=O)c1ccc(O)cc1[O-])CCC(=O)[O-] ZINC000079197142 177443254 /nfs/dbraw/zinc/44/32/54/177443254.db2.gz ZESWXYMMWIABBE-JTQLQIEISA-N -2 3 295.335 2.109 10 0 CEAEHL CC(C)n1c(=O)[n-]nc1S[C@@H](C(=O)[O-])c1ccccc1 ZINC000061593721 519919483 /nfs/dbraw/zinc/91/94/83/519919483.db2.gz ZCLZMEZWXJMGFY-SNVBAGLBSA-N -2 3 293.348 2.070 10 0 CEAEHL O=Cc1c([O-])cc([O-])c(C(=O)CCc2ccccc2)c1O ZINC000000899664 560179396 /nfs/dbraw/zinc/17/93/96/560179396.db2.gz 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CCC[C@@](C)(NC(=O)c1cccc(C)c1[O-])C(=O)[O-] ZINC000036337723 172622100 /nfs/dbraw/zinc/62/21/00/172622100.db2.gz RSUBGKWEXIUBET-CQSZACIVSA-N -2 3 265.309 2.074 10 0 CEAEHL CCCCCNC(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000040533610 174318747 /nfs/dbraw/zinc/31/87/47/174318747.db2.gz CRNSFVJAZUNSQS-UHFFFAOYSA-N -2 3 266.297 2.402 10 0 CEAEHL CC[C@@H]1CCCN1C(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000040604568 174352264 /nfs/dbraw/zinc/35/22/64/174352264.db2.gz YQNJTENMKGMKOW-SNVBAGLBSA-N -2 3 278.308 2.497 10 0 CEAEHL CCN(C(=O)c1cc(C)ccc1[O-])C(C)(C)C(=O)[O-] ZINC000061149078 520064180 /nfs/dbraw/zinc/06/41/80/520064180.db2.gz USHBFHXKEWLRRV-UHFFFAOYSA-N -2 3 265.309 2.026 10 0 CEAEHL O=C([O-])c1ccc(CNc2ccc(-c3nnn[n-]3)cc2)cc1 ZINC000115662393 344284030 /nfs/dbraw/zinc/28/40/30/344284030.db2.gz NRAAAJIBFCEFOD-UHFFFAOYSA-N -2 3 295.302 2.177 10 0 CEAEHL O=C([O-])c1ccc(CNc2ccc(-c3nn[n-]n3)cc2)cc1 ZINC000115662393 344284032 /nfs/dbraw/zinc/28/40/32/344284032.db2.gz NRAAAJIBFCEFOD-UHFFFAOYSA-N -2 3 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