smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2sc3c(c2c1=O)CCCC3 ZINC000514290767 1059196509 /nfs/dbraw/zinc/19/65/09/1059196509.db2.gz AWBMWZMYCGMKBW-UHFFFAOYSA-N 0 0 574.729 2.795 20 30 KFEDRN C=CCn1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291347 1059204275 /nfs/dbraw/zinc/20/42/75/1059204275.db2.gz FIDXDCYOEDUNSU-UHFFFAOYSA-N 0 0 598.751 2.924 20 30 KFEDRN C=CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nnc1[C@H]1COc2ccccc2O1 ZINC000514291512 1059203203 /nfs/dbraw/zinc/20/32/03/1059203203.db2.gz GUGOPNHHDSLLGS-FXAWDEMLSA-N 0 0 506.650 2.740 20 30 KFEDRN C=CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nnc1[C@@H]1COc2ccccc2O1 ZINC000514291518 1059203103 /nfs/dbraw/zinc/20/31/03/1059203103.db2.gz GUGOPNHHDSLLGS-PXNSSMCTSA-N 0 0 506.650 2.740 20 30 KFEDRN C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@H]1COc2ccccc2O1 ZINC000514291520 1059203739 /nfs/dbraw/zinc/20/37/39/1059203739.db2.gz GUGOPNHHDSLLGS-XLIONFOSSA-N 0 0 506.650 2.740 20 30 KFEDRN C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H]1COc2ccccc2O1 ZINC000514291521 1059203716 /nfs/dbraw/zinc/20/37/16/1059203716.db2.gz GUGOPNHHDSLLGS-YLJYHZDGSA-N 0 0 506.650 2.740 20 30 KFEDRN C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291855 1059199597 /nfs/dbraw/zinc/19/95/97/1059199597.db2.gz JPJKGJWLWNQFLN-UHFFFAOYSA-N 0 0 632.790 2.667 20 30 KFEDRN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291905 1059199584 /nfs/dbraw/zinc/19/95/84/1059199584.db2.gz JYXDRTCLKLMNRG-UHFFFAOYSA-N 0 0 559.670 2.859 20 30 KFEDRN C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514291950 1059198599 /nfs/dbraw/zinc/19/85/99/1059198599.db2.gz JSVDEPDKCDMQEK-UHFFFAOYSA-N 0 0 535.692 2.665 20 30 KFEDRN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(CCOC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514292072 1059196561 /nfs/dbraw/zinc/19/65/61/1059196561.db2.gz KPGDYKLEFFCKDC-UHFFFAOYSA-N 0 0 561.640 2.599 20 30 KFEDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CC2)cc1 ZINC000514292352 1059080590 /nfs/dbraw/zinc/08/05/90/1059080590.db2.gz KJWQANVDOMPKRC-UHFFFAOYSA-N 0 0 514.551 2.914 20 30 KFEDRN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)nnc1C1CC1 ZINC000514292613 1059085001 /nfs/dbraw/zinc/08/50/01/1059085001.db2.gz OLNQNFQBDOBQJR-UHFFFAOYSA-N 0 0 534.708 2.939 20 30 KFEDRN C=CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc2c1=O ZINC000514292890 1059082883 /nfs/dbraw/zinc/08/28/83/1059082883.db2.gz OZQCVOPOEPFNMV-UHFFFAOYSA-N 0 0 512.636 2.864 20 30 KFEDRN C=CCn1c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)n2c2ccccc2c1=O ZINC000514292985 1059082921 /nfs/dbraw/zinc/08/29/21/1059082921.db2.gz OFMKMLCKOPQYND-UHFFFAOYSA-N 0 0 609.734 2.582 20 30 KFEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293092 1059081853 /nfs/dbraw/zinc/08/18/53/1059081853.db2.gz RRGJBTSSARMDPE-FQEVSTJZSA-N 0 0 634.806 2.958 20 30 KFEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293094 1059081831 /nfs/dbraw/zinc/08/18/31/1059081831.db2.gz RRGJBTSSARMDPE-HXUWFJFHSA-N 0 0 634.806 2.958 20 30 KFEDRN C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514293114 1059082278 /nfs/dbraw/zinc/08/22/78/1059082278.db2.gz RSIVTHKJTANHJU-UHFFFAOYSA-N 0 0 618.807 2.787 20 30 KFEDRN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293266 1059081343 /nfs/dbraw/zinc/08/13/43/1059081343.db2.gz SZYXGKLBUHCEQV-GOSISDBHSA-N 0 0 562.718 2.791 20 30 KFEDRN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293267 1059081365 /nfs/dbraw/zinc/08/13/65/1059081365.db2.gz SZYXGKLBUHCEQV-SFHVURJKSA-N 0 0 562.718 2.791 20 30 KFEDRN C=CCn1c(SCC(=O)Nc2sc(C(=O)NC)c(C)c2C(=O)OCC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293956 1059091223 /nfs/dbraw/zinc/09/12/23/1059091223.db2.gz YCJWTPACMUEHGR-UHFFFAOYSA-N 0 0 648.789 2.789 20 30 KFEDRN N#Cc1c2c(sc1NC(=O)C1CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC1)CCC2 ZINC000514294144 1059090922 /nfs/dbraw/zinc/09/09/22/1059090922.db2.gz WQTYHLYZJMZYDH-UHFFFAOYSA-N 0 0 545.643 2.893 20 30 KFEDRN Cc1c(NC(=O)[C@H](C)SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000514294896 1059096715 /nfs/dbraw/zinc/09/67/15/1059096715.db2.gz DCJWOMYWWBNLDS-NRFANRHFSA-N 0 0 532.670 2.761 20 30 KFEDRN Cc1c(NC(=O)[C@@H](C)SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000514294899 1059096821 /nfs/dbraw/zinc/09/68/21/1059096821.db2.gz DCJWOMYWWBNLDS-OAQYLSRUSA-N 0 0 532.670 2.761 20 30 KFEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc32)c(=O)n1CCCOCC ZINC000514295519 1059110783 /nfs/dbraw/zinc/11/07/83/1059110783.db2.gz CAIVOCZXWPYFHI-UHFFFAOYSA-N 0 0 523.655 2.544 20 30 KFEDRN C=CCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000514295714 1059108331 /nfs/dbraw/zinc/10/83/31/1059108331.db2.gz DBCYTDAUYAESHH-CRAIPNDOSA-N 0 0 503.571 2.904 20 30 KFEDRN C=CCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)sc1=C(C#N)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000514295717 1059108324 /nfs/dbraw/zinc/10/83/24/1059108324.db2.gz DBCYTDAUYAESHH-MAUKXSAKSA-N 0 0 503.571 2.904 20 30 KFEDRN C=CCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@H]1C ZINC000514295718 1059108300 /nfs/dbraw/zinc/10/83/00/1059108300.db2.gz DBCYTDAUYAESHH-QAPCUYQASA-N 0 0 503.571 2.904 20 30 KFEDRN C=CCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)sc1=C(C#N)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000514295719 1059109000 /nfs/dbraw/zinc/10/90/00/1059109000.db2.gz DBCYTDAUYAESHH-YJBOKZPZSA-N 0 0 503.571 2.904 20 30 KFEDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1 ZINC000514295841 1059106401 /nfs/dbraw/zinc/10/64/01/1059106401.db2.gz LFYRIDXJGSLFAC-UHFFFAOYSA-N 0 0 511.604 2.520 20 30 KFEDRN C=CCNC(=O)Cn1c(=O)c(=Cc2cc(Br)c(OC)c(OCC)c2)sc1=CC(=O)C(C)(C)C ZINC000514296019 1059103460 /nfs/dbraw/zinc/10/34/60/1059103460.db2.gz FFSMTMFWVQGHRV-UHFFFAOYSA-N 0 0 537.476 2.606 20 30 KFEDRN CCCn1c(=O)c(=Cc2cc(OC)c(OC)c(OC)c2)sc1=C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000514296036 1059103326 /nfs/dbraw/zinc/10/33/26/1059103326.db2.gz FLNNPJQXKAJYFR-UHFFFAOYSA-N 0 0 626.757 2.662 20 30 KFEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(NC(=O)c3ccc(OC)cc3)c2)c(=O)n1CCCOCC ZINC000514296066 1059104490 /nfs/dbraw/zinc/10/44/90/1059104490.db2.gz FTGNZFJCMGPJTE-UHFFFAOYSA-N 0 0 592.718 2.643 20 30 KFEDRN CCCCCN(C(=O)CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514296347 1059128942 /nfs/dbraw/zinc/12/89/42/1059128942.db2.gz OSMNUGXESKOXJO-UHFFFAOYSA-N 0 0 551.692 2.851 20 30 KFEDRN CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1CCN1CCOCC1 ZINC000514296677 1059122828 /nfs/dbraw/zinc/12/28/28/1059122828.db2.gz KASHEAHUBJPJHL-UHFFFAOYSA-N 0 0 641.588 2.985 20 30 KFEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCCC4)n(C[C@@H]4CCCO4)c3=O)cc2OC)cc1 ZINC000514296839 1059121662 /nfs/dbraw/zinc/12/16/62/1059121662.db2.gz LDEFWMCZXBLJJJ-DEOSSOPVSA-N 0 0 603.697 2.588 20 30 KFEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCCC4)n(C[C@H]4CCCO4)c3=O)cc2OC)cc1 ZINC000514296844 1059121587 /nfs/dbraw/zinc/12/15/87/1059121587.db2.gz LDEFWMCZXBLJJJ-XMMPIXPASA-N 0 0 603.697 2.588 20 30 KFEDRN CCOCCCn1c(=O)c(=Cc2cccc(Br)c2)sc1=C(C#N)c1nnc2n1CCCCC2 ZINC000514296967 1059119127 /nfs/dbraw/zinc/11/91/27/1059119127.db2.gz LPEUOWJNWCWURJ-UHFFFAOYSA-N 0 0 528.476 2.968 20 30 KFEDRN CCOCCCn1c(=O)c(=Cc2ccc(OC)c(OCc3ccccc3)c2)sc1=C(C#N)C(=O)NCCCOC ZINC000514297009 1059119118 /nfs/dbraw/zinc/11/91/18/1059119118.db2.gz MBCKTVPGWDQWOJ-UHFFFAOYSA-N 0 0 565.692 2.580 20 30 KFEDRN COc1ccc2ccccc2c1C=c1sc(=C(C#N)C(=O)C(C)(C)C)n(CCN2CCOCC2)c1=O ZINC000514297025 1059116966 /nfs/dbraw/zinc/11/69/66/1059116966.db2.gz MINZWVJBGSFPNP-UHFFFAOYSA-N 0 0 505.640 2.522 20 30 KFEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)ccc2OC)sc1=C(C#N)c1nnc2n1CCCCC2 ZINC000514297118 1059115957 /nfs/dbraw/zinc/11/59/57/1059115957.db2.gz NKSWHROLMGRFST-UHFFFAOYSA-N 0 0 558.502 2.977 20 30 KFEDRN COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(=O)n1C[C@H]1CCCO1 ZINC000514297154 1059116948 /nfs/dbraw/zinc/11/69/48/1059116948.db2.gz NZHLODNDAJFKCU-HSZRJFAPSA-N 0 0 598.121 2.986 20 30 KFEDRN COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000514297158 1059116999 /nfs/dbraw/zinc/11/69/99/1059116999.db2.gz NZHLODNDAJFKCU-QHCPKHFHSA-N 0 0 598.121 2.986 20 30 KFEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2c(Cl)cccc2Cl)c(=O)n1CCCOCC ZINC000514297177 1059114989 /nfs/dbraw/zinc/11/49/89/1059114989.db2.gz OGDWPSVYLZMXTQ-UHFFFAOYSA-N 0 0 512.459 2.689 20 30 KFEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514297255 1059129006 /nfs/dbraw/zinc/12/90/06/1059129006.db2.gz PCQTVPXERFKGTQ-RUZDIDTESA-N 0 0 606.148 2.662 20 30 KFEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514297259 1059128974 /nfs/dbraw/zinc/12/89/74/1059128974.db2.gz PCQTVPXERFKGTQ-VWLOTQADSA-N 0 0 606.148 2.662 20 30 KFEDRN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F ZINC000514297326 1059130896 /nfs/dbraw/zinc/13/08/96/1059130896.db2.gz UWSZEJLXOMPOLQ-HNNXBMFYSA-N 0 0 513.494 2.926 20 30 KFEDRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F ZINC000514297328 1059130806 /nfs/dbraw/zinc/13/08/06/1059130806.db2.gz UWSZEJLXOMPOLQ-OAHLLOKOSA-N 0 0 513.494 2.926 20 30 KFEDRN CCOCCCn1c(=O)c(=Cc2cccc(NC(=O)c3ccccc3Cl)c2)sc1=C(C#N)C(=O)N1CCN(CC)CC1 ZINC000514297598 1059145246 /nfs/dbraw/zinc/14/52/46/1059145246.db2.gz PSOBJOCBQFSSDH-UHFFFAOYSA-N 0 0 608.164 2.909 20 30 KFEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCc3ccccc3)c2)c(=O)n1CCCOCC ZINC000514297610 1059145921 /nfs/dbraw/zinc/14/59/21/1059145921.db2.gz PXKMGPGWODGGJE-UHFFFAOYSA-N 0 0 549.693 2.961 20 30 KFEDRN N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(C(F)(F)F)cc2)c(=O)n1C[C@H]1CCCO1 ZINC000514297617 1059145834 /nfs/dbraw/zinc/14/58/34/1059145834.db2.gz PZRCKOMCERSEKY-GOSISDBHSA-N 0 0 515.561 2.977 20 30 KFEDRN N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(C(F)(F)F)cc2)c(=O)n1C[C@@H]1CCCO1 ZINC000514297620 1059145798 /nfs/dbraw/zinc/14/57/98/1059145798.db2.gz PZRCKOMCERSEKY-SFHVURJKSA-N 0 0 515.561 2.977 20 30 KFEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)C(C)(C)C)n(CCN4CCOCC4)c3=O)cc2)cc1 ZINC000514297774 1059134165 /nfs/dbraw/zinc/13/41/65/1059134165.db2.gz SCAXEPZZEHPNOF-UHFFFAOYSA-N 0 0 589.714 2.726 20 30 KFEDRN Cc1ccsc1C=c1sc(=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n(C[C@@H]2CCCO2)c1=O ZINC000514297808 1059135401 /nfs/dbraw/zinc/13/54/01/1059135401.db2.gz SMIHZYGOCBQMIR-NRFANRHFSA-N 0 0 598.772 2.775 20 30 KFEDRN 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