smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1OC[C@H](O)Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O ZINC000000625676 210252167 /nfs/dbraw/zinc/25/21/67/210252167.db2.gz LQIAFKQVHWLQLO-LLVKDONJSA-N 0 1 374.401 -0.532 50 0 FBAAMN Cc1ccccc1OC[C@@H](O)Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O ZINC000000625680 483395114 /nfs/dbraw/zinc/39/51/14/483395114.db2.gz LQIAFKQVHWLQLO-NSHDSACASA-N 0 1 374.401 -0.532 50 0 FBAAMN CCc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000000822933 210276413 /nfs/dbraw/zinc/27/64/13/210276413.db2.gz IMBPIUQYWIXNBR-LLVKDONJSA-N 0 1 374.401 -0.289 50 0 FBAAMN CCc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000000822934 210275389 /nfs/dbraw/zinc/27/53/89/210275389.db2.gz IMBPIUQYWIXNBR-NSHDSACASA-N 0 1 374.401 -0.289 50 0 FBAAMN CCOCCn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002533868 483400907 /nfs/dbraw/zinc/40/09/07/483400907.db2.gz UAPMHMSOCAWUER-UHFFFAOYSA-N 0 1 350.423 -0.398 50 0 FBAAMN COCCCNCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O ZINC000003283056 484972342 /nfs/dbraw/zinc/97/23/42/484972342.db2.gz MVEFTGWAQOQCQT-UHFFFAOYSA-N 0 1 360.414 -0.014 50 0 FBAAMN COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)c1 ZINC000004270151 206174430 /nfs/dbraw/zinc/17/44/30/206174430.db2.gz FAEIAQOLTJDQLE-UHFFFAOYSA-N 0 1 355.372 -0.098 50 0 FBAAMN CCc1cccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)c1 ZINC000004370910 484149082 /nfs/dbraw/zinc/14/90/82/484149082.db2.gz OPXDDQKANZUNEK-LLVKDONJSA-N 0 1 374.401 -0.289 50 0 FBAAMN CCc1cccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)c1 ZINC000004370912 206175253 /nfs/dbraw/zinc/17/52/53/206175253.db2.gz OPXDDQKANZUNEK-NSHDSACASA-N 0 1 374.401 -0.289 50 0 FBAAMN O=C(N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F ZINC000004530821 263333699 /nfs/dbraw/zinc/33/36/99/263333699.db2.gz ODWVAEKVYDDEDH-CKIKVBCHSA-N 0 1 365.304 -0.311 50 0 FBAAMN Cc1cccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)c1 ZINC000005458235 204209384 /nfs/dbraw/zinc/20/93/84/204209384.db2.gz UREZUROHLHNNOS-SNVBAGLBSA-N 0 1 360.374 -0.543 50 0 FBAAMN Cc1cccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)c1 ZINC000005458246 484144972 /nfs/dbraw/zinc/14/49/72/484144972.db2.gz UREZUROHLHNNOS-JTQLQIEISA-N 0 1 360.374 -0.543 50 0 FBAAMN Cc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000005458345 207100345 /nfs/dbraw/zinc/10/03/45/207100345.db2.gz IJMCFVOLWOOXFK-LLVKDONJSA-N 0 1 374.401 -0.532 50 0 FBAAMN Cc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000005458359 484144501 /nfs/dbraw/zinc/14/45/01/484144501.db2.gz IJMCFVOLWOOXFK-NSHDSACASA-N 0 1 374.401 -0.532 50 0 FBAAMN CC(=O)NCCNC(=O)C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O ZINC000006022470 207125896 /nfs/dbraw/zinc/12/58/96/207125896.db2.gz LYQNNGGNAMZGFI-GFCCVEGCSA-N 0 1 359.411 -0.003 50 0 FBAAMN CC(=O)NCCNC(=O)C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O ZINC000006022471 483509028 /nfs/dbraw/zinc/50/90/28/483509028.db2.gz LYQNNGGNAMZGFI-LBPRGKRZSA-N 0 1 359.411 -0.003 50 0 FBAAMN CCN1CCN(C(=O)[C@@H](C)NCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000006949197 484272483 /nfs/dbraw/zinc/27/24/83/484272483.db2.gz ZFKSTFSNUBWUNN-CYBMUJFWSA-N 0 1 354.476 -0.024 50 0 FBAAMN CCN1CCN(C(=O)[C@H](C)NCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000006949200 207181271 /nfs/dbraw/zinc/18/12/71/207181271.db2.gz ZFKSTFSNUBWUNN-ZDUSSCGKSA-N 0 1 354.476 -0.024 50 0 FBAAMN NC(=O)C1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000008394748 204329739 /nfs/dbraw/zinc/32/97/39/204329739.db2.gz XRTWAVCVLZSPPB-UHFFFAOYSA-N 0 1 368.459 -0.810 50 0 FBAAMN Cn1c2[nH]c(=NN)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000008642823 219865186 /nfs/dbraw/zinc/86/51/86/219865186.db2.gz GCFSZIOONJEOCR-SNVBAGLBSA-N 0 1 360.374 -0.841 50 0 FBAAMN CCOC(=O)NC(=O)c1cn(NC(=O)c2cccs2)c(=O)[nH]c1=O ZINC000008781456 485071788 /nfs/dbraw/zinc/07/17/88/485071788.db2.gz ZAVTYUOHYLVUJG-UHFFFAOYSA-N 0 1 352.328 -0.132 50 0 FBAAMN Cc1cn2c3c(nc2n1CCO)n(C)c(=O)n(CCN1CCCCC1)c3=O ZINC000008992709 204351406 /nfs/dbraw/zinc/35/14/06/204351406.db2.gz VYKJIQQQQLTYKY-UHFFFAOYSA-N 0 1 374.445 -0.064 50 0 FBAAMN COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2C2CCCC2)CC1 ZINC000011813275 660445717 /nfs/dbraw/zinc/44/57/17/660445717.db2.gz XOJGPPUMXINCJD-MRXNPFEDSA-N 0 1 352.479 -0.090 50 0 FBAAMN COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2C2CCCC2)CC1 ZINC000011813278 660445728 /nfs/dbraw/zinc/44/57/28/660445728.db2.gz XOJGPPUMXINCJD-INIZCTEOSA-N 0 1 352.479 -0.090 50 0 FBAAMN CN(C)CCNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011998367 206287095 /nfs/dbraw/zinc/28/70/95/206287095.db2.gz RMQWBRQFVKQFJL-UHFFFAOYSA-N 0 1 361.445 -0.407 50 0 FBAAMN Cn1c2[nH]c(=NN)n(C[C@@H](O)COCc3ccccc3)c2c(=O)[nH]c1=O ZINC000012437265 484791329 /nfs/dbraw/zinc/79/13/29/484791329.db2.gz UBDNAIJHMSOQBI-LLVKDONJSA-N 0 1 360.374 -0.713 50 0 FBAAMN Cn1c2[nH]c(=NN)n(C[C@H](O)COCc3ccccc3)c2c(=O)[nH]c1=O ZINC000012437266 206290399 /nfs/dbraw/zinc/29/03/99/206290399.db2.gz UBDNAIJHMSOQBI-NSHDSACASA-N 0 1 360.374 -0.713 50 0 FBAAMN O=C(CNC(=O)Cn1cnc2ccccc2c1=O)NCCc1cnc[nH]1 ZINC000012663599 206296006 /nfs/dbraw/zinc/29/60/06/206296006.db2.gz IETNTUZMTCXPJK-UHFFFAOYSA-N 0 1 354.370 -0.405 50 0 FBAAMN CCOC(=O)Cn1c(=O)c2c([nH]c(=NN)n2Cc2ccccc2)n(C)c1=O ZINC000013511428 483462071 /nfs/dbraw/zinc/46/20/71/483462071.db2.gz RRRVAESUODYUCC-UHFFFAOYSA-N 0 1 372.385 -0.206 50 0 FBAAMN Cc1ccccc1OC[C@@H](O)Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000013763846 207486447 /nfs/dbraw/zinc/48/64/47/207486447.db2.gz IULCFNDAJHAVBR-JTQLQIEISA-N 0 1 360.374 -0.543 50 0 FBAAMN Cc1ccccc1OC[C@H](O)Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000013763849 211058395 /nfs/dbraw/zinc/05/83/95/211058395.db2.gz IULCFNDAJHAVBR-SNVBAGLBSA-N 0 1 360.374 -0.543 50 0 FBAAMN Cn1c2[nH]c(=NN)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000013770006 211059009 /nfs/dbraw/zinc/05/90/09/211059009.db2.gz GCFSZIOONJEOCR-JTQLQIEISA-N 0 1 360.374 -0.841 50 0 FBAAMN Cc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000013810733 211062338 /nfs/dbraw/zinc/06/23/38/211062338.db2.gz RKNOAYSBSKMZHC-JTQLQIEISA-N 0 1 360.374 -0.543 50 0 FBAAMN Cc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000013810734 483462467 /nfs/dbraw/zinc/46/24/67/483462467.db2.gz RKNOAYSBSKMZHC-SNVBAGLBSA-N 0 1 360.374 -0.543 50 0 FBAAMN CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1cn(C)nc1C)CC2 ZINC000014746231 204588090 /nfs/dbraw/zinc/58/80/90/204588090.db2.gz ZSKJUOGWXLKDKA-UHFFFAOYSA-N 0 1 362.434 -0.167 50 0 FBAAMN COCCN1CCc2nc3sc(SCC(N)=O)nn3c(=O)c2C1 ZINC000015414185 483475380 /nfs/dbraw/zinc/47/53/80/483475380.db2.gz VZZSKYLIAKZCTQ-UHFFFAOYSA-N 0 1 355.445 -0.267 50 0 FBAAMN COCC[N@H+]1CCc2nc3sc(SCC(N)=O)nn3c(=O)c2C1 ZINC000015414185 483475376 /nfs/dbraw/zinc/47/53/76/483475376.db2.gz VZZSKYLIAKZCTQ-UHFFFAOYSA-N 0 1 355.445 -0.267 50 0 FBAAMN OCCN1CCN(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CC1 ZINC000019771055 483488019 /nfs/dbraw/zinc/48/80/19/483488019.db2.gz KXOIZCPBGCKCLU-HZPDHXFCSA-N 0 1 352.431 -0.186 50 0 FBAAMN OCCN1CCN(C[C@H](O)COC[C@@H]2COc3ccccc3O2)CC1 ZINC000019771056 483488884 /nfs/dbraw/zinc/48/88/84/483488884.db2.gz KXOIZCPBGCKCLU-JKSUJKDBSA-N 0 1 352.431 -0.186 50 0 FBAAMN OCCN1CCN(C[C@@H](O)COC[C@H]2COc3ccccc3O2)CC1 ZINC000019771057 483488408 /nfs/dbraw/zinc/48/84/08/483488408.db2.gz KXOIZCPBGCKCLU-CVEARBPZSA-N 0 1 352.431 -0.186 50 0 FBAAMN OCCN1CCN(C[C@H](O)COC[C@H]2COc3ccccc3O2)CC1 ZINC000019771058 483489108 /nfs/dbraw/zinc/48/91/08/483489108.db2.gz KXOIZCPBGCKCLU-HOTGVXAUSA-N 0 1 352.431 -0.186 50 0 FBAAMN CCN1CCN(Cc2c(C(=O)OC(C)C)nnn2-c2nonc2N)CC1 ZINC000019831000 483488473 /nfs/dbraw/zinc/48/84/73/483488473.db2.gz NBJMWEPKXGBUML-UHFFFAOYSA-N 0 1 364.410 -0.065 50 0 FBAAMN O=C(N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1)C(F)(F)F ZINC000019893404 527086477 /nfs/dbraw/zinc/08/64/77/527086477.db2.gz ODWVAEKVYDDEDH-NZEXEKPDSA-N 0 1 365.304 -0.311 50 0 FBAAMN CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000020026499 483488363 /nfs/dbraw/zinc/48/83/63/483488363.db2.gz BUZSDTKFOVMTKG-UHFFFAOYSA-N 0 1 364.450 -0.403 50 0 FBAAMN CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(CC)CC1 ZINC000020059551 483490466 /nfs/dbraw/zinc/49/04/66/483490466.db2.gz XFLMPOGSLIWARI-UHFFFAOYSA-N 0 1 350.383 -0.453 50 0 FBAAMN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(C)CC1 ZINC000020062063 220310486 /nfs/dbraw/zinc/31/04/86/220310486.db2.gz LZEXLURPNGGLGS-UHFFFAOYSA-N 0 1 359.434 -0.460 50 0 FBAAMN CC[C@@H](NC(=O)Cn1ncc(N2CCN(C)CC2)cc1=O)c1cnn(C)c1 ZINC000020149357 483489988 /nfs/dbraw/zinc/48/99/88/483489988.db2.gz KMZZWQFYRSTGGE-MRXNPFEDSA-N 0 1 373.461 -0.004 50 0 FBAAMN CC[C@H](NC(=O)Cn1ncc(N2CCN(C)CC2)cc1=O)c1cnn(C)c1 ZINC000020149358 483490146 /nfs/dbraw/zinc/49/01/46/483490146.db2.gz KMZZWQFYRSTGGE-INIZCTEOSA-N 0 1 373.461 -0.004 50 0 FBAAMN Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCCN1CCOCC1 ZINC000020312358 220320853 /nfs/dbraw/zinc/32/08/53/220320853.db2.gz WXCDBXRZZFYIIU-UHFFFAOYSA-N 0 1 360.418 -0.283 50 0 FBAAMN Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCN1CCN(C)CC1 ZINC000020647667 483491634 /nfs/dbraw/zinc/49/16/34/483491634.db2.gz ZFQAOXNIBGNCOV-UHFFFAOYSA-N 0 1 373.461 -0.449 50 0 FBAAMN CCCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n[nH]c1=O ZINC000021625495 483855123 /nfs/dbraw/zinc/85/51/23/483855123.db2.gz HOMVFEZWYRTQEO-ZETCQYMHSA-N 0 1 368.419 -0.263 50 0 FBAAMN CCCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n[nH]c1=O ZINC000021625501 483855259 /nfs/dbraw/zinc/85/52/59/483855259.db2.gz HOMVFEZWYRTQEO-SSDOTTSWSA-N 0 1 368.419 -0.263 50 0 FBAAMN CCN1CCN(c2ncc(C(=O)NCCN3CCOCC3)c(C)n2)CC1 ZINC000021638465 483493659 /nfs/dbraw/zinc/49/36/59/483493659.db2.gz DUNCPDNGKUPIGK-UHFFFAOYSA-N 0 1 362.478 -0.011 50 0 FBAAMN COc1cccc(OC[C@@H](O)C[N@@H+](C)C[C@@H](O)CNS(=O)(=O)[O-])c1 ZINC000022590005 657451275 /nfs/dbraw/zinc/45/12/75/657451275.db2.gz DTLRVCAQALYBIY-RYUDHWBXSA-N 0 1 364.420 -0.880 50 0 FBAAMN COc1cccc(OC[C@H](O)C[N@@H+](C)C[C@@H](O)CNS(=O)(=O)[O-])c1 ZINC000022590009 657451090 /nfs/dbraw/zinc/45/10/90/657451090.db2.gz DTLRVCAQALYBIY-NWDGAFQWSA-N 0 1 364.420 -0.880 50 0 FBAAMN COCCNC(=O)C(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1 ZINC000022766180 206393530 /nfs/dbraw/zinc/39/35/30/206393530.db2.gz FIMWBVDVCVGKIL-CQSZACIVSA-N 0 1 354.476 -0.085 50 0 FBAAMN COCCNC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 ZINC000022766183 220396742 /nfs/dbraw/zinc/39/67/42/220396742.db2.gz FIMWBVDVCVGKIL-AWEZNQCLSA-N 0 1 354.476 -0.085 50 0 FBAAMN COCCNC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022795747 220399009 /nfs/dbraw/zinc/39/90/09/220399009.db2.gz LBRYUOHYXGOQBH-INIZCTEOSA-N 0 1 366.437 -0.007 50 0 FBAAMN COCCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022795757 220398321 /nfs/dbraw/zinc/39/83/21/220398321.db2.gz LBRYUOHYXGOQBH-MRXNPFEDSA-N 0 1 366.437 -0.007 50 0 FBAAMN CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCOC)CC1 ZINC000022909994 483495924 /nfs/dbraw/zinc/49/59/24/483495924.db2.gz VJPYWGVWCPVAAF-UHFFFAOYSA-N 0 1 364.450 -0.782 50 0 FBAAMN 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