smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(-c2nnc(N)o2)ccc1OCc1ccccc1C ZINC000216823464 241213094 /nfs/dbraw/zinc/21/30/94/241213094.db2.gz AJCQOFWIIIRUKH-UHFFFAOYSA-N 0 0 325.368 3.605 40 70 EHIBRN COc1ccc(OC[C@@H](C)NC(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000218178143 241303199 /nfs/dbraw/zinc/30/31/99/241303199.db2.gz CFBMJUZUPRDBMR-WDBUWWRISA-N 0 0 325.408 3.601 40 70 EHIBRN COc1ccc(OCCCC(=O)NCCCc2ccc(F)cc2)cc1 ZINC000218739929 241341806 /nfs/dbraw/zinc/34/18/06/241341806.db2.gz RAVIUOUUGIEROB-UHFFFAOYSA-N 0 0 345.414 3.742 40 70 EHIBRN COc1ccccc1CCCNC(=O)CSCc1ccc(C)cc1 ZINC000218020992 537029870 /nfs/dbraw/zinc/02/98/70/537029870.db2.gz NJVMEAZGJDLYJT-UHFFFAOYSA-N 0 0 343.492 3.986 40 70 EHIBRN Cc1ccccc1-c1nnc([C@@H]2CCCN(C(=O)c3ccco3)C2)o1 ZINC000216647643 241202085 /nfs/dbraw/zinc/20/20/85/241202085.db2.gz CEIZUZXCPLZYKV-CQSZACIVSA-N 0 0 337.379 3.658 40 70 EHIBRN Cc1ccccc1OCC(=O)NCCCc1cccc(OC(C)C)c1 ZINC000217826091 241277632 /nfs/dbraw/zinc/27/76/32/241277632.db2.gz LJXRPEIXZZLVSD-UHFFFAOYSA-N 0 0 341.451 3.910 40 70 EHIBRN O=C(NCCCN1CCCc2ccccc21)c1cccc(Cl)c1 ZINC000217854603 241279932 /nfs/dbraw/zinc/27/99/32/241279932.db2.gz RRVMQLFYNOJTOF-UHFFFAOYSA-N 0 0 328.843 3.913 40 70 EHIBRN C[C@@H](Sc1ccccc1)C(=O)NCc1nc(-c2ccccc2)no1 ZINC000218061809 241293056 /nfs/dbraw/zinc/29/30/56/241293056.db2.gz OYYHQYJEHDNCSU-CYBMUJFWSA-N 0 0 339.420 3.534 40 70 EHIBRN Cc1ccc(OCC(=O)N[C@@H](C)COc2ccccc2C)cc1C ZINC000218721330 241341648 /nfs/dbraw/zinc/34/16/48/241341648.db2.gz LZQAXFGHHWBASB-KRWDZBQOSA-N 0 0 327.424 3.574 40 70 EHIBRN CCCOc1ccccc1CCCNC(=O)c1ccc(OC)cc1 ZINC000217843713 241279126 /nfs/dbraw/zinc/27/91/26/241279126.db2.gz DJMXWUPOOYZZMV-UHFFFAOYSA-N 0 0 327.424 3.847 40 70 EHIBRN CCCOc1ccccc1CCCNC(=O)c1cccc(OC)c1 ZINC000217938600 241284931 /nfs/dbraw/zinc/28/49/31/241284931.db2.gz AHNQYYIBJSCAIV-UHFFFAOYSA-N 0 0 327.424 3.847 40 70 EHIBRN Cc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 ZINC000218686718 241338732 /nfs/dbraw/zinc/33/87/32/241338732.db2.gz BEWGCEPHHNKHRZ-IAGOWNOFSA-N 0 0 327.424 3.654 40 70 EHIBRN Cc1ccc(OC[C@H](C)NC(=O)COc2ccc(C)c(C)c2)cc1 ZINC000218721495 241341440 /nfs/dbraw/zinc/34/14/40/241341440.db2.gz VAXUCCOQLMACEK-KRWDZBQOSA-N 0 0 327.424 3.574 40 70 EHIBRN COc1ccc(OC[C@H](C)NC(=O)CCc2ccc(C)cc2)cc1 ZINC000218533278 241330887 /nfs/dbraw/zinc/33/08/87/241330887.db2.gz ZTMZAOYWBSJQPW-INIZCTEOSA-N 0 0 327.424 3.520 40 70 EHIBRN CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 ZINC000218700243 241338435 /nfs/dbraw/zinc/33/84/35/241338435.db2.gz RDCXQYPROGGBPI-OAHLLOKOSA-N 0 0 345.414 3.741 40 70 EHIBRN CCOc1ccc(CCCNC(=O)COc2cc(C)cc(C)c2)cc1 ZINC000218693402 241338937 /nfs/dbraw/zinc/33/89/37/241338937.db2.gz FHCLEWMGXYABLJ-UHFFFAOYSA-N 0 0 341.451 3.830 40 70 EHIBRN COc1ccc(CCCNC(=O)CCCOc2ccc(C)cc2)cc1 ZINC000218729928 241340537 /nfs/dbraw/zinc/34/05/37/241340537.db2.gz QSSPTGNYOHKRTE-UHFFFAOYSA-N 0 0 341.451 3.912 40 70 EHIBRN CN(CCNC(=O)CSCc1ccccc1Cl)c1ccccc1 ZINC000218028967 536376321 /nfs/dbraw/zinc/37/63/21/536376321.db2.gz QTYXHEJSEWYPGL-UHFFFAOYSA-N 0 0 348.899 3.826 40 70 EHIBRN CC[C@@H](NC(=O)COc1ccccc1OC)c1ccc(C)c(C)c1 ZINC000217947648 241285679 /nfs/dbraw/zinc/28/56/79/241285679.db2.gz SAIXHBRIOUGIJZ-QGZVFWFLSA-N 0 0 327.424 3.958 40 70 EHIBRN Cc1ccccc1OC[C@H](C)NC(=O)CSCc1ccccc1 ZINC000218009601 241289158 /nfs/dbraw/zinc/28/91/58/241289158.db2.gz LLJYHHRFDBZORS-INIZCTEOSA-N 0 0 329.465 3.812 40 70 EHIBRN Cc1ccccc1OC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 ZINC000218676166 241336217 /nfs/dbraw/zinc/33/62/17/241336217.db2.gz XDVNCZUFONTVTJ-LSDHHAIUSA-N 0 0 347.842 3.999 40 70 EHIBRN COc1cccc(CCCNC(=O)[C@H](C)Oc2cccc(C)c2)c1 ZINC000218684463 241339811 /nfs/dbraw/zinc/33/98/11/241339811.db2.gz PEXBZSMLIMTZDX-INIZCTEOSA-N 0 0 327.424 3.520 40 70 EHIBRN CCc1ccc(N2CCO[C@@H]2c2cn(Cc3cccc(C)c3)nn2)cc1 ZINC000216768142 536184724 /nfs/dbraw/zinc/18/47/24/536184724.db2.gz OMZGGTAUGFOCJN-OAQYLSRUSA-N 0 0 348.450 3.733 40 70 EHIBRN COc1ccccc1CCCNC(=O)CSc1ccc(C)cc1 ZINC000217975490 537029773 /nfs/dbraw/zinc/02/97/73/537029773.db2.gz OLSAHUFNRCILTM-UHFFFAOYSA-N 0 0 329.465 3.845 40 70 EHIBRN COc1cc(CNC(=O)CSc2ccccc2)ccc1OC(C)C ZINC000217970444 241288069 /nfs/dbraw/zinc/28/80/69/241288069.db2.gz VGKDTRZRKKOWNJ-UHFFFAOYSA-N 0 0 345.464 3.891 40 70 EHIBRN Cc1ccc(SCCC(=O)NCCN(C)c2ccccc2)cc1 ZINC000218147949 241301996 /nfs/dbraw/zinc/30/19/96/241301996.db2.gz SGDMVBOOBWHSNC-UHFFFAOYSA-N 0 0 328.481 3.730 40 70 EHIBRN CC[C@H](NC(=O)COc1ccccc1C)c1ccc(OC)c(OC)c1 ZINC000217828500 241277131 /nfs/dbraw/zinc/27/71/31/241277131.db2.gz FQDGCGSBSFXRDB-INIZCTEOSA-N 0 0 343.423 3.659 40 70 EHIBRN COC(=O)c1c(C)n(C(=O)COc2ccc(C)cc2)c2ccccc21 ZINC000216722614 241206368 /nfs/dbraw/zinc/20/63/68/241206368.db2.gz NRHTZHZHQRIYBT-UHFFFAOYSA-N 0 0 337.375 3.764 40 70 EHIBRN COc1ccc(CCCNC(=O)CSCc2ccccc2C)cc1 ZINC000218014604 241291313 /nfs/dbraw/zinc/29/13/13/241291313.db2.gz YKJNYCNJWBTPOX-UHFFFAOYSA-N 0 0 343.492 3.986 40 70 EHIBRN COc1ccc2c(c1)[C@@H](NC(=O)c1ccccc1OC)CC(C)(C)O2 ZINC000218168956 241304266 /nfs/dbraw/zinc/30/42/66/241304266.db2.gz NHNFKZVRZNPPBV-INIZCTEOSA-N 0 0 341.407 3.736 40 70 EHIBRN COc1ccc(CCCNC(=O)CSc2ccc(C)cc2)cc1 ZINC000217975674 241288596 /nfs/dbraw/zinc/28/85/96/241288596.db2.gz IBCLOAJWAVTXFT-UHFFFAOYSA-N 0 0 329.465 3.845 40 70 EHIBRN NC(=O)c1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1 ZINC000218101107 241298467 /nfs/dbraw/zinc/29/84/67/241298467.db2.gz QSKNJPYVYUNBAF-GHRIWEEISA-N 0 0 332.359 3.558 40 70 EHIBRN O=C1CS[C@H](c2ccn(-c3cccc(F)c3)c2)N1Cc1ccco1 ZINC000216677701 241204187 /nfs/dbraw/zinc/20/41/87/241204187.db2.gz CBCZXVXDIMFKED-GOSISDBHSA-N 0 0 342.395 3.984 40 70 EHIBRN COc1cc(/C=C/c2nnc(N)o2)ccc1OCc1ccccc1F ZINC000216893770 241218340 /nfs/dbraw/zinc/21/83/40/241218340.db2.gz ZQCIGHQNMMKMPL-VQHVLOKHSA-N 0 0 341.342 3.549 40 70 EHIBRN CCOc1cc(C)c2cc(S(=O)(=O)Cc3ccccc3)ccc2n1 ZINC000217428953 241248116 /nfs/dbraw/zinc/24/81/16/241248116.db2.gz ZOJZJUBSLONMQC-UHFFFAOYSA-N 0 0 341.432 3.916 40 70 EHIBRN COc1ccccc1/C=C/C(=O)NCc1cccc(OC(C)C)c1 ZINC000217964323 241288770 /nfs/dbraw/zinc/28/87/70/241288770.db2.gz FVKMYKXSRLRXDH-VAWYXSNFSA-N 0 0 325.408 3.812 40 70 EHIBRN COC(=O)c1c(C)n(C(=O)COc2ccccc2F)c2ccccc21 ZINC000218742335 241344039 /nfs/dbraw/zinc/34/40/39/241344039.db2.gz FEHSJLNOSVMLON-UHFFFAOYSA-N 0 0 341.338 3.595 40 70 EHIBRN CCCCc1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1 ZINC000216850363 535094195 /nfs/dbraw/zinc/09/41/95/535094195.db2.gz MLOCVFGYPWUFTG-UHFFFAOYSA-N 0 0 339.487 3.623 40 70 EHIBRN COc1ccccc1CCCNC(=O)[C@H](C)Sc1ccccc1 ZINC000218056054 537031005 /nfs/dbraw/zinc/03/10/05/537031005.db2.gz UOXHHNFHGYWBLQ-HNNXBMFYSA-N 0 0 329.465 3.925 40 70 EHIBRN COC(=O)c1cn(C(=O)COc2cccc(C)c2C)c2ccccc12 ZINC000216724896 241207568 /nfs/dbraw/zinc/20/75/68/241207568.db2.gz UGOMHGHFRNFNJL-UHFFFAOYSA-N 0 0 337.375 3.764 40 70 EHIBRN COc1cccc(CCCNC(=O)CSCc2ccccc2)c1 ZINC000218008235 241290605 /nfs/dbraw/zinc/29/06/05/241290605.db2.gz AURYLHWIPXTFBY-UHFFFAOYSA-N 0 0 329.465 3.677 40 70 EHIBRN Cc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000218676650 241336016 /nfs/dbraw/zinc/33/60/16/241336016.db2.gz BEIREXHKGBINOS-GJZGRUSLSA-N 0 0 347.842 3.999 40 70 EHIBRN C[C@@H](Oc1ccc(F)cc1)C(=O)NCCCc1ccc(Cl)cc1 ZINC000218698107 241338695 /nfs/dbraw/zinc/33/86/95/241338695.db2.gz GUHICWZHRISYQN-CYBMUJFWSA-N 0 0 335.806 3.995 40 70 EHIBRN COc1cc(CNC(=O)Cc2ccc(Cl)cc2)ccc1OC(C)C ZINC000218528217 536780690 /nfs/dbraw/zinc/78/06/90/536780690.db2.gz WVSHAFVREJDOKC-UHFFFAOYSA-N 0 0 347.842 3.995 40 70 EHIBRN COc1ccccc1CCCNC(=O)[C@H](C)Oc1cccc(C)c1 ZINC000218684284 537030334 /nfs/dbraw/zinc/03/03/34/537030334.db2.gz MCIITWAFFVONEA-INIZCTEOSA-N 0 0 327.424 3.520 40 70 EHIBRN CN1C(=O)CS[C@H]1c1ccn(-c2ccccc2C(F)(F)F)c1 ZINC000216706063 241204697 /nfs/dbraw/zinc/20/46/97/241204697.db2.gz ZXLSDAMEXFFWCW-AWEZNQCLSA-N 0 0 326.343 3.700 40 70 EHIBRN Cc1ccccc1-c1nnc([C@H]2CCCN(C(=O)c3ccco3)C2)o1 ZINC000216647685 241201696 /nfs/dbraw/zinc/20/16/96/241201696.db2.gz CEIZUZXCPLZYKV-AWEZNQCLSA-N 0 0 337.379 3.658 40 70 EHIBRN COc1cc(/C=C/c2nnc(N)o2)ccc1OCc1ccc(C)cc1 ZINC000216893491 241217630 /nfs/dbraw/zinc/21/76/30/241217630.db2.gz XBYBCJUFWFQNOS-CSKARUKUSA-N 0 0 337.379 3.718 40 70 EHIBRN CC[C@@H](NC(=O)COc1ccccc1OC)c1ccc(C)cc1C ZINC000217947828 241285691 /nfs/dbraw/zinc/28/56/91/241285691.db2.gz COGHJBUQAAHKGF-QGZVFWFLSA-N 0 0 327.424 3.958 40 70 EHIBRN COc1cccc(CCCNC(=O)CSCc2ccccc2C)c1 ZINC000218014479 241292676 /nfs/dbraw/zinc/29/26/76/241292676.db2.gz TZADIBCHADVWFH-UHFFFAOYSA-N 0 0 343.492 3.986 40 70 EHIBRN CCOc1ccc(CCCNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 ZINC000218700322 241338416 /nfs/dbraw/zinc/33/84/16/241338416.db2.gz RDCXQYPROGGBPI-HNNXBMFYSA-N 0 0 345.414 3.741 40 70 EHIBRN Cc1ccc(OC[C@H](C)NC(=O)COc2cc(C)cc(C)c2)cc1 ZINC000218693785 241338544 /nfs/dbraw/zinc/33/85/44/241338544.db2.gz YMNDSGXQJOQHEI-KRWDZBQOSA-N 0 0 327.424 3.574 40 70 EHIBRN CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 ZINC000217845382 535877612 /nfs/dbraw/zinc/87/76/12/535877612.db2.gz FTBRUCGFKIVGTK-INIZCTEOSA-N 0 0 329.396 3.594 40 70 EHIBRN CCc1ccc(OCC(=O)Nc2cc3sc(N)nc3c(C)c2)cc1 ZINC000216787070 536191427 /nfs/dbraw/zinc/19/14/27/536191427.db2.gz VERUOQALCXQGKA-UHFFFAOYSA-N 0 0 341.436 3.767 40 70 EHIBRN COc1ccccc1CCCNC(=O)[C@@H](C)Sc1ccccc1 ZINC000218055998 537029756 /nfs/dbraw/zinc/02/97/56/537029756.db2.gz UOXHHNFHGYWBLQ-OAHLLOKOSA-N 0 0 329.465 3.925 40 70 EHIBRN CC[C@H](NC(=O)COc1ccc(OC)cc1)c1ccc(C)cc1C ZINC000217841949 241279817 /nfs/dbraw/zinc/27/98/17/241279817.db2.gz OEJJLTKNTHESSM-IBGZPJMESA-N 0 0 327.424 3.958 40 70 EHIBRN CC[C@H](NC(=O)CCc1ccccc1)c1ccc(OC)c(OC)c1 ZINC000218173470 536156715 /nfs/dbraw/zinc/15/67/15/536156715.db2.gz QRLOOHAJVKQMGF-KRWDZBQOSA-N 0 0 327.424 3.904 40 70 EHIBRN COc1cc(CNC(=O)/C=C/c2ccccc2)ccc1OC(C)C ZINC000217882337 536776187 /nfs/dbraw/zinc/77/61/87/536776187.db2.gz BGCWZYKXXSCFSX-ZRDIBKRKSA-N 0 0 325.408 3.812 40 70 EHIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc2ccccc2c1 ZINC000216951145 241226668 /nfs/dbraw/zinc/22/66/68/241226668.db2.gz PSTYUBUYYMEVOX-UHFFFAOYSA-N 0 0 328.371 3.890 40 70 EHIBRN CC[C@@H](NC(=O)COc1ccc(OC)cc1)c1ccc(C)cc1C ZINC000217841866 241278598 /nfs/dbraw/zinc/27/85/98/241278598.db2.gz OEJJLTKNTHESSM-LJQANCHMSA-N 0 0 327.424 3.958 40 70 EHIBRN O=C(/C=C/c1ccc2c(c1)OCO2)NCCCc1ccccc1Cl ZINC000217927839 241283721 /nfs/dbraw/zinc/28/37/21/241283721.db2.gz UREFNEQOACULHP-CSKARUKUSA-N 0 0 343.810 3.831 40 70 EHIBRN C[C@@H](SCc1ccccc1)C(=O)NCCCN(C)c1ccccc1 ZINC000218076010 241295486 /nfs/dbraw/zinc/29/54/86/241295486.db2.gz IVSVQJKFVMHIAU-QGZVFWFLSA-N 0 0 342.508 3.951 40 70 EHIBRN Cc1ccc(OCCNC(=O)[C@H](C)SCc2ccccc2)cc1 ZINC000218067223 241295573 /nfs/dbraw/zinc/29/55/73/241295573.db2.gz NIUKLURGACLONA-INIZCTEOSA-N 0 0 329.465 3.812 40 70 EHIBRN CC[C@H](NC(=S)Nc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000217937801 535893553 /nfs/dbraw/zinc/89/35/53/535893553.db2.gz QVNJJQXXOXKBNM-INIZCTEOSA-N 0 0 348.493 3.528 40 70 EHIBRN COc1ccccc1CCCNC(=O)CCCOc1ccc(C)cc1 ZINC000218729774 537030397 /nfs/dbraw/zinc/03/03/97/537030397.db2.gz GSUHIAACVOEMAL-UHFFFAOYSA-N 0 0 341.451 3.912 40 70 EHIBRN COc1ccccc1CCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 ZINC000218673821 537030578 /nfs/dbraw/zinc/03/05/78/537030578.db2.gz ABOHHCGOXOQTMR-CQSZACIVSA-N 0 0 347.842 3.865 40 70 EHIBRN Cc1cccc(OCC(=O)Nc2ccc3nc(N)sc3c2)c1C ZINC000216786075 241210528 /nfs/dbraw/zinc/21/05/28/241210528.db2.gz NPMXINIYSCTZSL-UHFFFAOYSA-N 0 0 327.409 3.513 40 70 EHIBRN CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1 ZINC000217885616 241280834 /nfs/dbraw/zinc/28/08/34/241280834.db2.gz WMTBGJCEZFOSRN-JIIJFUIFSA-N 0 0 325.408 3.985 40 70 EHIBRN Cc1ccc(OC[C@H](C)NC(=O)CSCc2ccccc2)cc1 ZINC000218009784 241290873 /nfs/dbraw/zinc/29/08/73/241290873.db2.gz HFITUDVLZGDEBK-INIZCTEOSA-N 0 0 329.465 3.812 40 70 EHIBRN COc1ccccc1CCCNC(=O)CCCOc1ccccc1 ZINC000218725156 537030449 /nfs/dbraw/zinc/03/04/49/537030449.db2.gz ZJFKOQPUELEFIG-UHFFFAOYSA-N 0 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