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-])/C=C/c1ccccc1CSc1nccs1 ZINC000049628103 527548591 /nfs/dbraw/zinc/54/85/91/527548591.db2.gz RFFMZZINANZIBH-AATRIKPKSA-N -1 0 277.370 3.533 10 10 CHCERM CCN(Cc1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000020368967 171166761 /nfs/dbraw/zinc/16/67/61/171166761.db2.gz UCYAIOVTVNSXFP-JLHYYAGUSA-N -1 0 281.355 3.811 10 10 CHCERM CC[C@@H](C)CN(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000050546353 521974502 /nfs/dbraw/zinc/97/45/02/521974502.db2.gz WJBINRIGZMCJAL-YPUOHESYSA-N -1 0 261.365 3.575 10 10 CHCERM O=C([O-])c1ccc2c3c1C1=CCC[C@H]1CN3C[C@H]1CC=C[C@H]21 ZINC000108508670 136378615 /nfs/dbraw/zinc/37/86/15/136378615.db2.gz TTXQBZXACGKOAT-AGIUHOORSA-N -1 0 293.366 3.672 10 10 CHCERM O=C([O-])/C=C/c1ccc(CSc2nccs2)cc1 ZINC000049628104 527546771 /nfs/dbraw/zinc/54/67/71/527546771.db2.gz MJRBZSBUQDFLIB-AATRIKPKSA-N -1 0 277.370 3.533 10 10 CHCERM Cc1cc(C(=O)[O-])c(C)n1-c1cc(Cl)ccc1F ZINC000021952977 171340678 /nfs/dbraw/zinc/34/06/78/171340678.db2.gz IJXOERLMZHJQMT-UHFFFAOYSA-N -1 0 267.687 3.585 10 10 CHCERM O=C([O-])c1ccc2c3c1C1=CCC[C@H]1CN3C[C@H]1CC=C[C@@H]21 ZINC000216507706 570305491 /nfs/dbraw/zinc/30/54/91/570305491.db2.gz TTXQBZXACGKOAT-FRRDWIJNSA-N -1 0 293.366 3.672 10 10 CHCERM CN(C)c1ccc(/N=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000005208062 170076152 /nfs/dbraw/zinc/07/61/52/170076152.db2.gz JAMPLPMVLCTBSB-WUKNDPDISA-N -1 0 269.304 3.866 10 10 CHCERM Cc1oc(C(=O)[O-])cc1COc1ccccc1C(C)C ZINC000011860687 170449207 /nfs/dbraw/zinc/44/92/07/170449207.db2.gz XQVBZYBZFTXVBC-UHFFFAOYSA-N -1 0 274.316 3.989 10 10 CHCERM O=C([O-])/C=C/c1ccc(N2CCCCCCC2)cc1 ZINC000020527174 171240275 /nfs/dbraw/zinc/24/02/75/171240275.db2.gz YQUYJPBOABJBEB-DHZHZOJOSA-N -1 0 259.349 3.555 10 10 CHCERM Cc1cc(C(=O)[O-])c(C)n1-c1c(C)cc(C)cc1C ZINC000021041211 171293351 /nfs/dbraw/zinc/29/33/51/171293351.db2.gz SYIAIYCSTVBKFE-UHFFFAOYSA-N -1 0 257.333 3.718 10 10 CHCERM CC[C@@H](C)CN(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050577888 521975602 /nfs/dbraw/zinc/97/56/02/521975602.db2.gz FZGZJTKEAZWOOY-YPUOHESYSA-N -1 0 261.365 3.575 10 10 CHCERM CC[C@H]1CC[C@@H](C(=O)[O-])[C@H](Sc2nccs2)C1 ZINC000062766773 523180719 /nfs/dbraw/zinc/18/07/19/523180719.db2.gz KPYYCVPAZCSXDR-IVZWLZJFSA-N -1 0 271.407 3.515 10 10 CHCERM CN(Cc1ccccc1)/N=N/c1ccc(C(=O)[O-])cc1 ZINC000001559455 169713873 /nfs/dbraw/zinc/71/38/73/169713873.db2.gz MBZDFRQDGNXUKS-WUKNDPDISA-N -1 0 269.304 3.516 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cc(C)cc(C)c1 ZINC000021952549 171340271 /nfs/dbraw/zinc/34/02/71/171340271.db2.gz CBACPNAJQDSLLF-AATRIKPKSA-N -1 0 269.344 3.809 10 10 CHCERM O=C([O-])c1ccc2c3c1C1=CCC[C@H]1CN3C[C@@H]1CC=C[C@H]21 ZINC000216507796 570305615 /nfs/dbraw/zinc/30/56/15/570305615.db2.gz TTXQBZXACGKOAT-AVGNSLFASA-N -1 0 293.366 3.672 10 10 CHCERM Cc1cc2c(n1-c1ccc(C(=O)[O-])cc1)CC[C@@H](C)C2 ZINC000006751328 170240182 /nfs/dbraw/zinc/24/01/82/170240182.db2.gz SMYRCVGDPSTXLQ-LLVKDONJSA-N -1 0 269.344 3.609 10 10 CHCERM CCc1cccc(CC)c1-n1c(C)cc(C(=O)[O-])c1C ZINC000020551756 171247533 /nfs/dbraw/zinc/24/75/33/171247533.db2.gz NFZWAKDGNQDVCC-UHFFFAOYSA-N -1 0 271.360 3.917 10 10 CHCERM Cc1ccc(C)n1-c1cc2ccccc2cc1C(=O)[O-] ZINC000020560486 171251786 /nfs/dbraw/zinc/25/17/86/171251786.db2.gz BQLSAWNNPBBTGC-UHFFFAOYSA-N -1 0 265.312 3.946 10 10 CHCERM CCC[C@@H](C)N(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000050546398 520647810 /nfs/dbraw/zinc/64/78/10/520647810.db2.gz NPFCFOKMVQBQCZ-AORWBKJGSA-N -1 0 261.365 3.718 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])ccc1N(C)CCC(C)C ZINC000050558455 526082645 /nfs/dbraw/zinc/08/26/45/526082645.db2.gz YBDSICWIMNFBNZ-SOFGYWHQSA-N -1 0 261.365 3.575 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(C)c(F)c1 ZINC000021951789 171340010 /nfs/dbraw/zinc/34/00/10/171340010.db2.gz ZHFZJMSWHNQDDN-FNORWQNLSA-N -1 0 273.307 3.639 10 10 CHCERM O=C([O-])/C=C/c1cccc(CSc2nccs2)c1 ZINC000049628108 527547577 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COc1cc(Cl)c(C)cc1-n1c(C)cc(C(=O)[O-])c1C ZINC000021049318 171294785 /nfs/dbraw/zinc/29/47/85/171294785.db2.gz TYNNJKHFEYIMMQ-UHFFFAOYSA-N -1 0 293.750 3.763 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cccc(Cl)c1 ZINC000021952198 171340007 /nfs/dbraw/zinc/34/00/07/171340007.db2.gz UAPJTJHUKKEWRE-VOTSOKGWSA-N -1 0 275.735 3.845 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(Cl)cc1F ZINC000021952294 171340106 /nfs/dbraw/zinc/34/01/06/171340106.db2.gz ZPDMRBGQLFWUDB-ZZXKWVIFSA-N -1 0 293.725 3.984 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000002643738 169817807 /nfs/dbraw/zinc/81/78/07/169817807.db2.gz ZIMRAYYIFLTDOM-FPYGCLRLSA-N -1 0 275.735 3.845 10 10 CHCERM O=C([O-])c1cnc2ccccc2c1Sc1nccs1 ZINC000041719743 174617074 /nfs/dbraw/zinc/61/70/74/174617074.db2.gz DFAIXBZBUJLBPX-UHFFFAOYSA-N -1 0 288.353 3.541 10 10 CHCERM Cc1cc2c(n1-c1ccc(C(=O)[O-])cc1)CC[C@H](C)C2 ZINC000006751327 170240285 /nfs/dbraw/zinc/24/02/85/170240285.db2.gz SMYRCVGDPSTXLQ-NSHDSACASA-N -1 0 269.344 3.609 10 10 CHCERM CCCCN(CC)c1ccc(/C=C/C(=O)[O-])cc1F ZINC000020527033 171240112 /nfs/dbraw/zinc/24/01/12/171240112.db2.gz JNUCZJHMOLPMDS-VQHVLOKHSA-N -1 0 265.328 3.550 10 10 CHCERM CSc1cccc(-n2c(C)cc(/C=C/C(=O)[O-])c2C)c1 ZINC000021952732 171339976 /nfs/dbraw/zinc/33/99/76/171339976.db2.gz FJGOUEFOHSATGV-BQYQJAHWSA-N -1 0 287.384 3.914 10 10 CHCERM CCCCCCN(C)/N=N/c1ccc(C(=O)[O-])cc1 ZINC000026001070 171469955 /nfs/dbraw/zinc/46/99/55/171469955.db2.gz RLOOWKRHNNTPQK-FOCLMDBBSA-N -1 0 263.341 3.896 10 10 CHCERM Cc1cc(C(=O)[O-])c(C)n1-c1cccc(Cl)c1F ZINC000020472034 171215060 /nfs/dbraw/zinc/21/50/60/171215060.db2.gz OUTCYDDETDPEQB-UHFFFAOYSA-N -1 0 267.687 3.585 10 10 CHCERM CC[C@H](C)CN(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000050546354 523871221 /nfs/dbraw/zinc/87/12/21/523871221.db2.gz WJBINRIGZMCJAL-CRALRDPISA-N -1 0 261.365 3.575 10 10 CHCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(F)cc1Cl ZINC000021952534 171340050 /nfs/dbraw/zinc/34/00/50/171340050.db2.gz RQIMQXLQDKHIRN-ZZXKWVIFSA-N -1 0 293.725 3.984 10 10 CHCERM CCN(CC)c1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1 ZINC000071643100 176239599 /nfs/dbraw/zinc/23/95/99/176239599.db2.gz HNPMAXMBNIXDCY-UHFFFAOYSA-N -1 0 286.375 3.639 10 10 CHCERM CC[C@H](C)CN(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050577891 523871608 /nfs/dbraw/zinc/87/16/08/523871608.db2.gz FZGZJTKEAZWOOY-CRALRDPISA-N -1 0 261.365 3.575 10 10 CHCERM CN(c1ccc(/C=C/C(=O)[O-])cc1)C1CCCCC1 ZINC000020527047 171240158 /nfs/dbraw/zinc/24/01/58/171240158.db2.gz HYYXZKMNNAWYOC-FMIVXFBMSA-N -1 0 259.349 3.553 10 10 CHCERM Cc1cc(C(=O)[O-])c(C)n1-c1cccc2c1CCCC2 ZINC000020547916 171245622 /nfs/dbraw/zinc/24/56/22/171245622.db2.gz AMDZWIQUBWRYNX-UHFFFAOYSA-N -1 0 269.344 3.671 10 10 CHCERM Cc1cc(C(=O)[O-])c(C)n1-c1cccc(OC(F)(F)F)c1 ZINC000021811465 171329304 /nfs/dbraw/zinc/32/93/04/171329304.db2.gz YHBRVIGRYNTHFG-UHFFFAOYSA-N -1 0 299.248 3.691 10 10 CHCERM CCCc1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1 ZINC000021952702 171340278 /nfs/dbraw/zinc/34/02/78/171340278.db2.gz GFZYVYHMVSPRLV-UHFFFAOYSA-N -1 0 257.333 3.745 10 10 CHCERM O=C([O-])c1ccc2c3c1C1=CCC[C@H]1CN3C[C@@H]1CC=C[C@@H]21 ZINC000216507750 570305591 /nfs/dbraw/zinc/30/55/91/570305591.db2.gz TTXQBZXACGKOAT-RWMBFGLXSA-N -1 0 293.366 3.672 10 10 CHCERM CCC[C@H](C)N(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050577965 521036361 /nfs/dbraw/zinc/03/63/61/521036361.db2.gz PAVXSWOHFYAYEM-FROQITRMSA-N -1 0 261.365 3.718 10 10 CHCERM O=C([O-])[C@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@H]21 ZINC000013918913 170607370 /nfs/dbraw/zinc/60/73/70/170607370.db2.gz CBCFDRNSQSSDPC-RWYTXXIDSA-N -1 0 284.142 3.532 10 10 CHCERM CC[C@H]1CC[C@H](C(=O)[O-])[C@H](Sc2nccs2)C1 ZINC000062766771 523201502 /nfs/dbraw/zinc/20/15/02/523201502.db2.gz KPYYCVPAZCSXDR-LPEHRKFASA-N -1 0 271.407 3.515 10 10 CHCERM CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H](Sc2nccs2)C1 ZINC000062766772 523347832 /nfs/dbraw/zinc/34/78/32/523347832.db2.gz KPYYCVPAZCSXDR-OPRDCNLKSA-N -1 0 271.407 3.515 10 10 CHCERM