smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[N@H+](Cc3ccccc3)C4)CC2)cc1 ZINC000022824662 553752351 /nfs/dbraw/zinc/75/23/51/553752351.db2.gz NJSIILNXSNHVLB-UHFFFAOYSA-N 1 1 501.656 3.947 40 30 KHEBMO COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[N@@H+](Cc3ccccc3)C4)CC2)cc1 ZINC000022824662 553752349 /nfs/dbraw/zinc/75/23/49/553752349.db2.gz NJSIILNXSNHVLB-UHFFFAOYSA-N 1 1 501.656 3.947 40 30 KHEBMO N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022861212 553763190 /nfs/dbraw/zinc/76/31/90/553763190.db2.gz PRTSISGLNRIIDV-UHFFFAOYSA-N 1 1 529.666 3.663 40 30 KHEBMO N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022861212 553763187 /nfs/dbraw/zinc/76/31/87/553763187.db2.gz PRTSISGLNRIIDV-UHFFFAOYSA-N 1 1 529.666 3.663 40 30 KHEBMO COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(CC[NH+](C)C)S(=O)(=O)c3ccccc32)cc1 ZINC000036612655 554225998 /nfs/dbraw/zinc/22/59/98/554225998.db2.gz TWXYIHJDLNJJKO-UHFFFAOYSA-N 1 1 506.580 3.670 40 30 KHEBMO CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)cc2)CC1 ZINC000036627810 554227868 /nfs/dbraw/zinc/22/78/68/554227868.db2.gz GJBOCAXENDPYQG-UHFFFAOYSA-N 1 1 505.644 3.956 40 30 KHEBMO C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)cc2)C1 ZINC000036627885 554227902 /nfs/dbraw/zinc/22/79/02/554227902.db2.gz OEUCNRVIPAPYJA-OAQYLSRUSA-N 1 1 505.644 3.956 40 30 KHEBMO C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)cc2)C1 ZINC000036627889 554227884 /nfs/dbraw/zinc/22/78/84/554227884.db2.gz OEUCNRVIPAPYJA-NRFANRHFSA-N 1 1 505.644 3.956 40 30 KHEBMO C[N@@H+](CCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000076945656 553654620 /nfs/dbraw/zinc/65/46/20/553654620.db2.gz BRLRJZRHRJEWJY-DWLFOUALSA-N 1 1 533.659 3.503 40 30 in-vitro KHEBMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cc(OC)c(OC)c(OC)c1)C[N@H+](C)[C@@]21c2cc(OCC)ccc2N(C)C1=O ZINC000100230771 554256779 /nfs/dbraw/zinc/25/67/79/554256779.db2.gz LBCRDIKURWARII-FXAGJUNHSA-N 1 1 583.732 3.797 40 30 KHEBMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cc(OC)c(OC)c(OC)c1)C[N@@H+](C)[C@@]21c2cc(OCC)ccc2N(C)C1=O ZINC000100230771 554256778 /nfs/dbraw/zinc/25/67/78/554256778.db2.gz LBCRDIKURWARII-FXAGJUNHSA-N 1 1 583.732 3.797 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319128 554726688 /nfs/dbraw/zinc/72/66/88/554726688.db2.gz DAZNAAGYPNKDRS-LPIXQNDASA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319132 554726698 /nfs/dbraw/zinc/72/66/98/554726698.db2.gz DAZNAAGYPNKDRS-SDMCOGSRSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319135 554726676 /nfs/dbraw/zinc/72/66/76/554726676.db2.gz DAZNAAGYPNKDRS-OZKCNIJVSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319136 554726650 /nfs/dbraw/zinc/72/66/50/554726650.db2.gz DAZNAAGYPNKDRS-ILHTVEFGSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319349 554726907 /nfs/dbraw/zinc/72/69/07/554726907.db2.gz ZBTNMCCXLYGVAW-HOZRQXEUSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319353 554726962 /nfs/dbraw/zinc/72/69/62/554726962.db2.gz ZBTNMCCXLYGVAW-CMIOCKJXSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319357 554726923 /nfs/dbraw/zinc/72/69/23/554726923.db2.gz ZBTNMCCXLYGVAW-AYPLHMSZSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319359 554726928 /nfs/dbraw/zinc/72/69/28/554726928.db2.gz ZBTNMCCXLYGVAW-HNIQLQTOSA-N 1 1 501.674 3.694 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319361 554726941 /nfs/dbraw/zinc/72/69/41/554726941.db2.gz XBZXAUNCMNTJET-AYJCIYROSA-N 1 1 531.700 3.703 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319362 554726936 /nfs/dbraw/zinc/72/69/36/554726936.db2.gz XBZXAUNCMNTJET-ZSZMVQPKSA-N 1 1 531.700 3.703 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319365 554726947 /nfs/dbraw/zinc/72/69/47/554726947.db2.gz XBZXAUNCMNTJET-UCSVRSBZSA-N 1 1 531.700 3.703 40 30 KHEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319367 554726951 /nfs/dbraw/zinc/72/69/51/554726951.db2.gz XBZXAUNCMNTJET-WJUCFZIWSA-N 1 1 531.700 3.703 40 30 KHEBMO COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(CC[NH+](C)C)S(=O)(=O)c3ccccc32)cc1OC ZINC000101572361 554798132 /nfs/dbraw/zinc/79/81/32/554798132.db2.gz YDFLURSPOWODDC-UHFFFAOYSA-N 1 1 536.606 3.678 40 30 KHEBMO CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CC[N@@H+]1[C@H]42 ZINC000169737646 571559929 /nfs/dbraw/zinc/55/99/29/571559929.db2.gz QZRIMAMDGWAHPQ-WGOGSPBCSA-N 1 1 794.902 3.997 40 30 KHEBMO CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CC[N@@H+](C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CC[NH+]1[C@H]42 ZINC000169737646 571559928 /nfs/dbraw/zinc/55/99/28/571559928.db2.gz QZRIMAMDGWAHPQ-WGOGSPBCSA-N 1 1 794.902 3.997 40 30 KHEBMO CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC([N@@H+](C)CCOC)CC1 ZINC000207506284 571573213 /nfs/dbraw/zinc/57/32/13/571573213.db2.gz XQFINGFCBFHOPE-UHFFFAOYSA-N 1 1 605.824 3.630 40 30 in-vitro KHEBMO COc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C ZINC000214697838 571580569 /nfs/dbraw/zinc/58/05/69/571580569.db2.gz IWEQFKMYHIRURS-JOCHJYFZSA-N 1 1 576.716 3.630 40 30 KHEBMO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NN5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000263596227 572127836 /nfs/dbraw/zinc/12/78/36/572127836.db2.gz FKKVFHDDYXJFFL-DTJXGFOMSA-N 1 1 808.926 3.993 40 30 KHEBMO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NN5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000263596228 572127788 /nfs/dbraw/zinc/12/77/88/572127788.db2.gz FKKVFHDDYXJFFL-IKNWDNSMSA-N 1 1 808.926 3.993 40 30 KHEBMO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NN5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000263596229 572127824 /nfs/dbraw/zinc/12/78/24/572127824.db2.gz FKKVFHDDYXJFFL-PHNBRTQHSA-N 1 1 808.926 3.993 40 30 KHEBMO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NN5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000263596230 572127810 /nfs/dbraw/zinc/12/78/10/572127810.db2.gz FKKVFHDDYXJFFL-XUAWDALZSA-N 1 1 808.926 3.993 40 30 KHEBMO N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCc4cccc(C[NH+]5CCOCC5)c4)cs3)n2)CC1 ZINC000585293469 1066318080 /nfs/dbraw/zinc/31/80/80/1066318080.db2.gz HUCQUESXFXSAPK-UHFFFAOYSA-N 1 1 531.686 3.747 40 30 KHEBMO N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4cccc(C[NH+]5CCOCC5)c4)cs3)n2)C1 ZINC000585294280 1066319009 /nfs/dbraw/zinc/31/90/09/1066319009.db2.gz PFRMKOQJKYCJRY-HSZRJFAPSA-N 1 1 531.686 3.747 40 30 KHEBMO N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4cccc(C[NH+]5CCOCC5)c4)cs3)n2)C1 ZINC000585294286 1066319117 /nfs/dbraw/zinc/31/91/17/1066319117.db2.gz PFRMKOQJKYCJRY-QHCPKHFHSA-N 1 1 531.686 3.747 40 30 KHEBMO N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCc3cccc(C[NH+]4CCOCC4)c3)cs2)n1 ZINC000585295096 1066491454 /nfs/dbraw/zinc/49/14/54/1066491454.db2.gz ZWIJEQQXXYWRCC-DEOSSOPVSA-N 1 1 517.659 3.704 40 30 KHEBMO N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3cccc(C[NH+]4CCOCC4)c3)cs2)n1 ZINC000585295097 1066318975 /nfs/dbraw/zinc/31/89/75/1066318975.db2.gz ZWIJEQQXXYWRCC-XMMPIXPASA-N 1 1 517.659 3.704 40 30 KHEBMO COc1ccc(N2CCN(C(=O)ON3C(=O)[C@H]4C[N@@H+](Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1 ZINC000601032720 1066192935 /nfs/dbraw/zinc/19/29/35/1066192935.db2.gz JJXNIRULKJQOCI-MUUNZHRXSA-N 1 1 571.634 3.810 40 30 in-vitro KHEBMO COc1ccc(N2CCN(C(=O)ON3C(=O)[C@H]4C[N@H+](Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1 ZINC000601032720 1066192926 /nfs/dbraw/zinc/19/29/26/1066192926.db2.gz JJXNIRULKJQOCI-MUUNZHRXSA-N 1 1 571.634 3.810 40 30 in-vitro KHEBMO COc1ccc(N2CCN(C(=O)ON3C(=O)[C@@H]4C[N@@H+](Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1 ZINC000601032721 1066192837 /nfs/dbraw/zinc/19/28/37/1066192837.db2.gz JJXNIRULKJQOCI-NDEPHWFRSA-N 1 1 571.634 3.810 40 30 in-vitro KHEBMO COc1ccc(N2CCN(C(=O)ON3C(=O)[C@@H]4C[N@H+](Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1 ZINC000601032721 1066192830 /nfs/dbraw/zinc/19/28/30/1066192830.db2.gz JJXNIRULKJQOCI-NDEPHWFRSA-N 1 1 571.634 3.810 40 30 in-vitro KHEBMO COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CC[NH+](CCOCCOCCOCCNC(=O)OC(C)(C)C)CC1 ZINC000685939948 1066839920 /nfs/dbraw/zinc/83/99/20/1066839920.db2.gz OEGAPZZXMCGEOI-UHFFFAOYSA-N 1 1 719.844 3.639 40 30 KHEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCC[NH+](C)C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547208881 1066876618 /nfs/dbraw/zinc/87/66/18/1066876618.db2.gz SYWMOTFQMITDQT-IGWBVUALSA-N 1 1 601.052 3.673 40 30 KHEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCC[NH+](C)C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547208882 1066876581 /nfs/dbraw/zinc/87/65/81/1066876581.db2.gz SYWMOTFQMITDQT-UUJYQVMHSA-N 1 1 601.052 3.673 40 30 KHEBMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(CCCOS(=O)(=O)c2cccc(C)c2)cc(OC)c1OC ZINC001570009235 1066879665 /nfs/dbraw/zinc/87/96/65/1066879665.db2.gz OFJHSIJDXZCXRY-NRFANRHFSA-N 1 1 504.649 3.564 40 30 KHEBMO