smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1[O-] ZINC000001776027 551697520 /nfs/dbraw/zinc/69/75/20/551697520.db2.gz DNTSJKCBWBWVLS-CCEZHUSRSA-N -1 3 506.359 3.032 50 10 KGCAHM COc1cc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1[O-] ZINC000001776029 551697527 /nfs/dbraw/zinc/69/75/27/551697527.db2.gz DNTSJKCBWBWVLS-PFONDFGASA-N -1 3 506.359 3.032 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002075681 551749910 /nfs/dbraw/zinc/74/99/10/551749910.db2.gz SZXHGJQBPROBJA-VZIOXZNFSA-N -1 3 512.031 3.418 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002075683 551749922 /nfs/dbraw/zinc/74/99/22/551749922.db2.gz SZXHGJQBPROBJA-QCHPHUCNSA-N -1 3 512.031 3.418 50 10 KGCAHM COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4cc(Br)ccc43)SC2=S)ccc1[O-] ZINC000002299172 551807413 /nfs/dbraw/zinc/80/74/13/551807413.db2.gz UQNWKUFWMYEWIJ-CCEZHUSRSA-N -1 3 506.359 3.032 50 10 KGCAHM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002304081 551808598 /nfs/dbraw/zinc/80/85/98/551808598.db2.gz XFPHBSLNSAYIQN-XSFVSMFZSA-N -1 3 530.366 3.012 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000003663534 552407863 /nfs/dbraw/zinc/40/78/63/552407863.db2.gz NAPBMVHUBYICIE-WLJFKGHSSA-N -1 3 542.455 3.332 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000003663536 552407871 /nfs/dbraw/zinc/40/78/71/552407871.db2.gz NAPBMVHUBYICIE-VLOXRPPESA-N -1 3 542.455 3.332 50 10 KGCAHM CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(OC(=O)c3ccccc3)[C@@H]2O1 ZINC000008431425 553023272 /nfs/dbraw/zinc/02/32/72/553023272.db2.gz LDWUBQRGQNCFCG-HAWBCRNUSA-N -1 3 546.528 3.399 50 10 KGCAHM CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@]2(C)OC(=O)c2ccccc2)O1 ZINC000008431426 553023303 /nfs/dbraw/zinc/02/33/03/553023303.db2.gz LDWUBQRGQNCFCG-WHHOFLGZSA-N -1 3 546.528 3.399 50 10 KGCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000008867936 553170786 /nfs/dbraw/zinc/17/07/86/553170786.db2.gz NKDHDPSFJYFXGY-MSCBGTKOSA-N -1 3 511.534 3.398 50 10 KGCAHM CCOc1ccc(N2C(=O)C(=CNc3ccc(C(=O)OCCN(CC)CC)cc3)C(=O)[N-]C2=S)cc1 ZINC000009355058 553246325 /nfs/dbraw/zinc/24/63/25/553246325.db2.gz ICWTXCRJDPHLMH-OQKWZONESA-N -1 3 510.616 3.328 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(Cl)cc3)CC2)cc1 ZINC000009490150 553273613 /nfs/dbraw/zinc/27/36/13/553273613.db2.gz NDDYJPMXXHESHP-UHFFFAOYSA-N -1 3 511.007 3.212 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(Cl)cc3)CC2)cc1 ZINC000009490150 553273612 /nfs/dbraw/zinc/27/36/12/553273612.db2.gz NDDYJPMXXHESHP-UHFFFAOYSA-N -1 3 511.007 3.212 50 10 KGCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c1 ZINC000009972651 553323303 /nfs/dbraw/zinc/32/33/03/553323303.db2.gz RFMPMXLEPCZBKD-XHOYROJHSA-N -1 3 517.376 3.483 50 10 KGCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000015240112 553530055 /nfs/dbraw/zinc/53/00/55/553530055.db2.gz GQPHXLZRRROWND-FBAVSBLXSA-N -1 3 505.390 3.181 50 10 KGCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000015276180 553530267 /nfs/dbraw/zinc/53/02/67/553530267.db2.gz NKDHDPSFJYFXGY-UITIVDIESA-N -1 3 511.534 3.398 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1 ZINC000017357207 553594488 /nfs/dbraw/zinc/59/44/88/553594488.db2.gz BDMXOUYFGASXSX-UHFFFAOYSA-N -1 3 555.458 3.321 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1 ZINC000017357207 553594486 /nfs/dbraw/zinc/59/44/86/553594486.db2.gz BDMXOUYFGASXSX-UHFFFAOYSA-N -1 3 555.458 3.321 50 10 KGCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c1 ZINC000019848979 553623864 /nfs/dbraw/zinc/62/38/64/553623864.db2.gz RFMPMXLEPCZBKD-VKDGWMQASA-N -1 3 517.376 3.483 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000020547620 553671340 /nfs/dbraw/zinc/67/13/40/553671340.db2.gz PICRDHODHPRNLG-VVEDBRRQSA-N -1 3 511.534 3.398 50 10 KGCAHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097960813 553873629 /nfs/dbraw/zinc/87/36/29/553873629.db2.gz QWSRYZQHIQAKSY-LICLKQGHSA-N -1 3 572.402 3.482 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(F)c(Cl)c3)CC2)cc1 ZINC000097985318 554022777 /nfs/dbraw/zinc/02/27/77/554022777.db2.gz RNBYBFBEMCSYMD-UHFFFAOYSA-N -1 3 528.997 3.351 50 10 KGCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(F)c(Cl)c3)CC2)cc1 ZINC000097985318 554022775 /nfs/dbraw/zinc/02/27/75/554022775.db2.gz RNBYBFBEMCSYMD-UHFFFAOYSA-N -1 3 528.997 3.351 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000100057339 554197072 /nfs/dbraw/zinc/19/70/72/554197072.db2.gz NAPBMVHUBYICIE-WVWKGNOCSA-N -1 3 542.455 3.332 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000100057342 554197052 /nfs/dbraw/zinc/19/70/52/554197052.db2.gz NAPBMVHUBYICIE-IMEWXKHHSA-N -1 3 542.455 3.332 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000100122686 554224700 /nfs/dbraw/zinc/22/47/00/554224700.db2.gz ZVRUMTQJJQRPJD-DNHJLFCISA-N -1 3 541.560 3.407 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000100533445 554411131 /nfs/dbraw/zinc/41/11/31/554411131.db2.gz KIWHMHFVLXGYPS-VLOXRPPESA-N -1 3 572.481 3.341 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000100533449 554411184 /nfs/dbraw/zinc/41/11/84/554411184.db2.gz KIWHMHFVLXGYPS-WLJFKGHSSA-N -1 3 572.481 3.341 50 10 KGCAHM O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3O)C2=O)SC1=S)Nc1ccccc1[O-] ZINC000102277894 554906310 /nfs/dbraw/zinc/90/63/10/554906310.db2.gz XLWIFMILXUEGDQ-FMQUCBEESA-N -1 3 588.714 3.387 50 10 KGCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000103001498 555201453 /nfs/dbraw/zinc/20/14/53/555201453.db2.gz NKDHDPSFJYFXGY-MVPDCNEZSA-N -1 3 511.534 3.398 50 10 KGCAHM CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(OC)cc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000103139052 555308893 /nfs/dbraw/zinc/30/88/93/555308893.db2.gz JSZHSMUSZLXHLF-UHFFFAOYSA-N -1 3 544.700 3.406 50 10 KGCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)c1 ZINC000169712864 571559245 /nfs/dbraw/zinc/55/92/45/571559245.db2.gz RFMPMXLEPCZBKD-XUJKJYMVSA-N -1 3 517.376 3.483 50 10 KGCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000217488810 571601630 /nfs/dbraw/zinc/60/16/30/571601630.db2.gz GQPHXLZRRROWND-IDVKNYFZSA-N -1 3 505.390 3.181 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000229886483 572165162 /nfs/dbraw/zinc/16/51/62/572165162.db2.gz PICRDHODHPRNLG-MGQBIDJDSA-N -1 3 511.534 3.398 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000230007348 572178597 /nfs/dbraw/zinc/17/85/97/572178597.db2.gz ZVRUMTQJJQRPJD-XZSZPMDUSA-N -1 3 541.560 3.407 50 10 KGCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)c1 ZINC000245236255 572210637 /nfs/dbraw/zinc/21/06/37/572210637.db2.gz RFMPMXLEPCZBKD-FDGPYGQJSA-N -1 3 517.376 3.483 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245257452 572222496 /nfs/dbraw/zinc/22/24/96/572222496.db2.gz ZVRUMTQJJQRPJD-SODQHWRNSA-N -1 3 541.560 3.407 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245257455 572222507 /nfs/dbraw/zinc/22/25/07/572222507.db2.gz ZVRUMTQJJQRPJD-YDXRHMNESA-N -1 3 541.560 3.407 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327389 572233972 /nfs/dbraw/zinc/23/39/72/572233972.db2.gz PICRDHODHPRNLG-APSVEGKFSA-N -1 3 511.534 3.398 50 10 KGCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327390 572234107 /nfs/dbraw/zinc/23/41/07/572234107.db2.gz PICRDHODHPRNLG-JLMYGFKKSA-N -1 3 511.534 3.398 50 10 KGCAHM O=C([N-]c1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)[n+]([O-])c1ccccc1[n+]2[O-])c1ccc2c(c1)OCO2 ZINC000247366086 572242208 /nfs/dbraw/zinc/24/22/08/572242208.db2.gz FXPCNIYYTPFTRE-UHFFFAOYSA-N -1 3 538.472 3.222 50 10 KGCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000247504935 572242953 /nfs/dbraw/zinc/24/29/53/572242953.db2.gz GQPHXLZRRROWND-AYMMHLMVSA-N -1 3 505.390 3.181 50 10 KGCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000247504949 572242982 /nfs/dbraw/zinc/24/29/82/572242982.db2.gz GQPHXLZRRROWND-FOUBCARRSA-N -1 3 505.390 3.181 50 10 KGCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000247919040 572249694 /nfs/dbraw/zinc/24/96/94/572249694.db2.gz NKDHDPSFJYFXGY-CHCBTGSZSA-N -1 3 511.534 3.398 50 10 KGCAHM CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@](C)(OC(=O)c3ccccc3)[C@@H]2O1 ZINC000247953601 572250685 /nfs/dbraw/zinc/25/06/85/572250685.db2.gz LDWUBQRGQNCFCG-DSFNTNILSA-N -1 3 546.528 3.399 50 10 KGCAHM CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@]2(C)OC(=O)c2ccccc2)O1 ZINC000247953604 572250688 /nfs/dbraw/zinc/25/06/88/572250688.db2.gz LDWUBQRGQNCFCG-VQKLJVDOSA-N -1 3 546.528 3.399 50 10 KGCAHM CCN1CCN(C2CCN(Cc3cc(I)cc(I)c3[O-])CC2)CC1 ZINC000252536602 572262766 /nfs/dbraw/zinc/26/27/66/572262766.db2.gz IYJCAONWMLHATI-UHFFFAOYSA-N -1 3 555.242 3.203 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2sc(=CCc3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252675321 572279007 /nfs/dbraw/zinc/27/90/07/572279007.db2.gz SZXHGJQBPROBJA-HSZRJFAPSA-N -1 3 512.031 3.418 50 10 KGCAHM CCOC(=O)C1=C(C)N=c2sc(=CCc3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252675322 572278971 /nfs/dbraw/zinc/27/89/71/572278971.db2.gz SZXHGJQBPROBJA-QHCPKHFHSA-N -1 3 512.031 3.418 50 10 KGCAHM [O-]c1c(I)cc(I)cc1CN1CCC(CN2CCOCC2)CC1 ZINC000253397247 572284303 /nfs/dbraw/zinc/28/43/03/572284303.db2.gz VLAOLFHJQRVMGQ-UHFFFAOYSA-N -1 3 542.199 3.146 50 10 KGCAHM COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401867 572285436 /nfs/dbraw/zinc/28/54/36/572285436.db2.gz FXFWLNGBYMHBQB-HSZRJFAPSA-N -1 3 566.607 3.151 50 10 KGCAHM COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401872 572285275 /nfs/dbraw/zinc/28/52/75/572285275.db2.gz FXFWLNGBYMHBQB-QHCPKHFHSA-N -1 3 566.607 3.151 50 10 KGCAHM COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253403621 572285768 /nfs/dbraw/zinc/28/57/68/572285768.db2.gz HGVBUDYXQXTHQL-DEOSSOPVSA-N -1 3 536.581 3.158 50 10 KGCAHM COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253403622 572285712 /nfs/dbraw/zinc/28/57/12/572285712.db2.gz HGVBUDYXQXTHQL-XMMPIXPASA-N -1 3 536.581 3.158 50 10 KGCAHM COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253414132 572288769 /nfs/dbraw/zinc/28/87/69/572288769.db2.gz WOPGMISEYPKDDF-JOCHJYFZSA-N -1 3 552.580 3.109 50 10 KGCAHM COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253414133 572288732 /nfs/dbraw/zinc/28/87/32/572288732.db2.gz WOPGMISEYPKDDF-QFIPXVFZSA-N -1 3 552.580 3.109 50 10 KGCAHM COC(=O)C[C@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253414929 572289160 /nfs/dbraw/zinc/28/91/60/572289160.db2.gz ZBZRYSIQUGETMU-RUZDIDTESA-N -1 3 623.684 3.279 50 10 KGCAHM COC(=O)C[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253414930 572289221 /nfs/dbraw/zinc/28/92/21/572289221.db2.gz ZBZRYSIQUGETMU-VWLOTQADSA-N -1 3 623.684 3.279 50 10 KGCAHM