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](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000049756961 562675331 /nfs/dbraw/zinc/67/53/31/562675331.db2.gz GTFNWKGTDKFPAU-WSRJKRBPSA-N 2 3 514.672 -2.177 1 0 KAAFHP CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000049767504 562677585 /nfs/dbraw/zinc/67/75/85/562677585.db2.gz RKGMLVCVQDHHAG-DNCCFGNJSA-N 2 3 542.686 -3.043 1 0 KAAFHP N[C@@H](CCCC[NH3+])C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](N)CCCC[NH3+] ZINC000072142474 562729513 /nfs/dbraw/zinc/72/95/13/562729513.db2.gz HXVCGAPFPTUWLW-SMLCLMEVSA-N 2 3 502.544 -1.669 1 0 KAAFHP NC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072175966 562731460 /nfs/dbraw/zinc/73/14/60/562731460.db2.gz RZQYFYSKAMJUAA-SDHOMARFSA-N 3 3 637.790 -1.365 1 0 KAAFHP NC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072176059 562731499 /nfs/dbraw/zinc/73/14/99/562731499.db2.gz SXIHHQGHZRMNGH-HJOGWXRNSA-N 3 3 665.804 -2.231 1 0 KAAFHP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc21)C(N)=O ZINC000084603847 562744234 /nfs/dbraw/zinc/74/42/34/562744234.db2.gz ILPGUIBQVHEQQT-WOJBJXKFSA-N 2 3 634.768 -2.526 1 0 KAAFHP NC1=[NH+]CC[C@H]([C@H]2NC(=O)C(=CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000095542507 562756791 /nfs/dbraw/zinc/75/67/91/562756791.db2.gz KCMBXVAHMRRKAQ-DMEZAXOMSA-N 2 3 787.663 -5.480 1 0 KAAFHP NC1=[NH+][C@H](O)C[C@@H]([C@@H]2NC(=O)[C@@H](CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000095613601 562786410 /nfs/dbraw/zinc/78/64/10/562786410.db2.gz ZPNGIRXIKBEKBF-IWPFTGEPSA-N 2 3 805.678 -6.634 1 0 KAAFHP NC1=[NH+][C@H](O)C[C@@H]([C@@H]2NC(=O)[C@H](CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000095613602 562786395 /nfs/dbraw/zinc/78/63/95/562786395.db2.gz ZPNGIRXIKBEKBF-LBKIVCCUSA-N 2 3 805.678 -6.634 1 0 KAAFHP NC1=[NH+][C@H](O)C[C@@H]([C@@H]2NC(=O)[C@@H](CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000095613603 562786404 /nfs/dbraw/zinc/78/64/04/562786404.db2.gz ZPNGIRXIKBEKBF-DBFGYCOTSA-N 2 3 805.678 -6.634 1 0 KAAFHP NC1=[NH+][C@H](O)C[C@@H]([C@@H]2NC(=O)[C@H](CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000095613604 562786401 /nfs/dbraw/zinc/78/64/01/562786401.db2.gz ZPNGIRXIKBEKBF-MJEBYUQRSA-N 2 3 805.678 -6.634 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000169291448 562851927 /nfs/dbraw/zinc/85/19/27/562851927.db2.gz HPWIIERXAFODPP-GHBBWTPBSA-N 2 3 685.700 -9.021 1 0 world KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3ccccc3)N=C(N)N2)NC1=O ZINC000169300995 562852864 /nfs/dbraw/zinc/85/28/64/562852864.db2.gz RQSADZBKEHQRGI-VTAAADCWSA-N 2 3 818.850 -6.949 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3ccccc3)N=C(N)N2)NC1=O ZINC000169300997 562852857 /nfs/dbraw/zinc/85/28/57/562852857.db2.gz RQSADZBKEHQRGI-KMHOAZHYSA-N 2 3 818.850 -6.949 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3ccccc3)N=C(N)N2)NC1=O ZINC000169300998 562852869 /nfs/dbraw/zinc/85/28/69/562852869.db2.gz RQSADZBKEHQRGI-AHSSNMRYSA-N 2 3 818.850 -6.949 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3ccccc3)N=C(N)N2)NC1=O ZINC000169300999 562852854 /nfs/dbraw/zinc/85/28/54/562852854.db2.gz RQSADZBKEHQRGI-CXDFKPEWSA-N 2 3 818.850 -6.949 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341627 562860830 /nfs/dbraw/zinc/86/08/30/562860830.db2.gz LDCPYLFLEGZPIQ-UFYCRDLUSA-N 2 3 556.676 -1.908 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341627 562860829 /nfs/dbraw/zinc/86/08/29/562860829.db2.gz LDCPYLFLEGZPIQ-UFYCRDLUSA-N 2 3 556.676 -1.908 1 0 KAAFHP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccccc2)[nH]1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000169341652 562860918 /nfs/dbraw/zinc/86/09/18/562860918.db2.gz CSPKTHBGRFPTGP-FHWLQOOXSA-N 2 3 557.660 -1.384 1 0 KAAFHP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccc(C)cc2)[nH]1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000169341653 562860872 /nfs/dbraw/zinc/86/08/72/562860872.db2.gz KNHAVVOWNJXQHI-UFYCRDLUSA-N 2 3 571.687 -1.076 1 0 KAAFHP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccc(OC)cc2)[nH]1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000169341654 562860895 /nfs/dbraw/zinc/86/08/95/562860895.db2.gz KNRHTFQATQXTTM-UFYCRDLUSA-N 2 3 587.686 -1.376 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3ccc(I)cc3)N=C(N)N2)NC1=O ZINC000169359217 562864042 /nfs/dbraw/zinc/86/40/42/562864042.db2.gz ASTZFWRDKUITHY-RJFQLUAPSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3ccc(I)cc3)N=C(N)N2)NC1=O ZINC000169359218 562864046 /nfs/dbraw/zinc/86/40/46/562864046.db2.gz ASTZFWRDKUITHY-KRCPOMMRSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3ccc(I)cc3)N=C(N)N2)NC1=O ZINC000169359220 562864044 /nfs/dbraw/zinc/86/40/44/562864044.db2.gz ASTZFWRDKUITHY-HAYXHKQBSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3ccc(I)cc3)N=C(N)N2)NC1=O ZINC000169359221 562864049 /nfs/dbraw/zinc/86/40/49/562864049.db2.gz ASTZFWRDKUITHY-HELABARUSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC1=[NH+]CC[C@@H]([C@H]2NC(=O)C(=CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000169360538 562864149 /nfs/dbraw/zinc/86/41/49/562864149.db2.gz KCMBXVAHMRRKAQ-NTHUWBFWSA-N 2 3 787.663 -5.480 1 0 KAAFHP NC1=[NH+]CC[C@@H]([C@H]2NC(=O)C(=CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000169360539 562864145 /nfs/dbraw/zinc/86/41/45/562864145.db2.gz KCMBXVAHMRRKAQ-XSPMJMJESA-N 2 3 787.663 -5.480 1 0 KAAFHP NC1=[NH+]CC[C@H]([C@H]2NC(=O)C(=CNc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H](N)[C@H](O)CC[NH3+])CNC2=O)N1 ZINC000169360540 562864151 /nfs/dbraw/zinc/86/41/51/562864151.db2.gz KCMBXVAHMRRKAQ-QEURKALUSA-N 2 3 787.663 -5.480 1 0 KAAFHP Cc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]([C@H]3NC(=O)C(=CNC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC3=O)NC(N)=N2)cc1 ZINC000169360697 562864158 /nfs/dbraw/zinc/86/41/58/562864158.db2.gz WXARDJTYBVAKJC-ZHKNKMHKSA-N 2 3 838.906 -7.588 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC1=O ZINC000169366230 562864477 /nfs/dbraw/zinc/86/44/77/562864477.db2.gz AGAYQICOWAMMBZ-LVSOXWSFSA-N 2 3 872.729 -5.747 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC1=O ZINC000169366231 562864481 /nfs/dbraw/zinc/86/44/81/562864481.db2.gz AGAYQICOWAMMBZ-BEIRGHRSSA-N 2 3 872.729 -5.747 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC1=O ZINC000169366232 562864475 /nfs/dbraw/zinc/86/44/75/562864475.db2.gz AGAYQICOWAMMBZ-LJDTTWBDSA-N 2 3 872.729 -5.747 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC1=O ZINC000169366234 562864479 /nfs/dbraw/zinc/86/44/79/562864479.db2.gz AGAYQICOWAMMBZ-RTWWHBPZSA-N 2 3 872.729 -5.747 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3cccc(I)c3)N=C(N)N2)NC1=O ZINC000169366366 562864488 /nfs/dbraw/zinc/86/44/88/562864488.db2.gz DOGCYWMQCHQGHN-RJFQLUAPSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](NC(=O)OCc3cccc(I)c3)N=C(N)N2)NC1=O ZINC000169366367 562864485 /nfs/dbraw/zinc/86/44/85/562864485.db2.gz DOGCYWMQCHQGHN-KRCPOMMRSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3cccc(I)c3)N=C(N)N2)NC1=O ZINC000169366368 562864491 /nfs/dbraw/zinc/86/44/91/562864491.db2.gz DOGCYWMQCHQGHN-HAYXHKQBSA-N 2 3 944.746 -6.344 1 0 KAAFHP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](NC(=O)OCc3cccc(I)c3)N=C(N)N2)NC1=O ZINC000169366369 562864493 /nfs/dbraw/zinc/86/44/93/562864493.db2.gz DOGCYWMQCHQGHN-HELABARUSA-N 2 3 944.746 -6.344 1 0 KAAFHP C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000299840927 562888678 /nfs/dbraw/zinc/88/86/78/562888678.db2.gz WUVZRGBAJWADEI-LAQRGFTBSA-N 2 3 604.738 -1.452 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCOCCCCOCCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] ZINC000653700307 562907326 /nfs/dbraw/zinc/90/73/26/562907326.db2.gz XAKHOSTWTLRJLD-ROUUACIJSA-N 3 3 516.692 -2.006 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCOCCCCOCCCNC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000653700307 562907325 /nfs/dbraw/zinc/90/73/25/562907325.db2.gz XAKHOSTWTLRJLD-ROUUACIJSA-N 2 3 516.692 -2.006 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCn1cc(-c2cccc(-c3cn(CCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])nn3)c2)nn1 ZINC000653725614 562909071 /nfs/dbraw/zinc/90/90/71/562909071.db2.gz ZCJRUFYUBFQBSK-VXKWHMMOSA-N 3 3 638.786 -1.603 1 0 KAAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCn1cc(-c2cccc(-c3cn(CCCNC(=O)[C@@H](N)CCCNC(N)=[NH2+])nn3)c2)nn1 ZINC000653725614 562909070 /nfs/dbraw/zinc/90/90/70/562909070.db2.gz ZCJRUFYUBFQBSK-VXKWHMMOSA-N 2 3 638.786 -1.603 1 0 KAAFHP