mol_id stringlengths 2 19 | smiles stringlengths 4 2.49k | safe stringlengths 7 2.49k | source stringclasses 2
values |
|---|---|---|---|
ZINC000264049738_1 | CCOc1cc(ccc1NC(=O)N[C@@H]2CCCC[C@@H]2O)F | c16cc(F)ccc17.[C@@H]18CCCC[C@@H]1O.C34=O.CC5.O56.N37.N48 | zinc20 |
ZINC001024972441_1 | Cc1c(cn[nH]1)C(=O)N[C@@H]2CN(C[C@H]2O)C(=O)c3cccc4c3ccnc4 | c19cccc2cnccc12.[C@@H]17CN6C[C@H]1O.Cc1[nH]ncc18.C58=O.C69=O.N57 | zinc20 |
ZINC001804967123_1 | CC(C)(C(=O)N1CCCC2(C1)CCN(CC2)C(=O)[C@@H]3[C@H]4[C@H]3SC=C4)OC | N15CCCC2(CCN6CC2)C1.CC7(C)C5=O.[C@@H]18[C@@H]2C=CS[C@@H]12.C68=O.O7C | zinc20 |
ZINC000529532622_1 | Cn1cnnc1[C@@H]2CCC[NH+]2Cc3ccc4cc[nH]c4c3 | c16ccc2cc[nH]c2c1.Cn1cnnc17.[C@@H]17CCC[NH+]15.C56 | zinc20 |
94302326 | Cc1nn(C)c2ncc(N=C(O)c3ccccc3OCc3cscn3)cc12 | Cc1nn(C)c2ncc(N=C(O)c3ccccc35)cc12.c16cscn1.O45.C46 | unichem |
ZINC001444474814_1 | CCC(=O)NC[C@H]1C[NH+](CCO1)CC(=C)Br | [C@H]15C[NH+]4CCO1.CCC2=O.C4C(=C)Br.N23.C35 | zinc20 |
ZINC000299501854_1 | CCCCCCNC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(c2)OCC#N | [C@H]1%10CCCN4C1.c19cccc7c1.CCCCCC8.C3%10=O.C45=O.C6C#N.N38.N59.O67 | zinc20 |
ZINC001313502727_1 | CCCOc1ccc(cc1OC)c2nnc(n2CCCC(C)C)N3CCN4[C@H](C3)CNC4=O | N18CCN2C(=O)NC[C@H]2C1.c16ccc%10cc17.c1%10nnc8n19.C9CCC(C)C.CCC5.O56.O7C | zinc20 |
ZINC000191409634_1 | Cc1cccc2c1OCC[C@H]2NC(=O)N[C@H](C)[C@H]3CCC[NH+](C3)C4CCC4 | Cc1cccc2c1OCC[C@H]2N5.[C@H]19CCC[NH+]8C1.C18CCC1.C56=O.[C@H]79C.N67 | zinc20 |
ZINC000962263125_1 | CC(C)n1cc(nn1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)[C@@H]4C[C@H]5CC[C@@H]4O5 | N16C[C@@H]2CN7C[C@@H]2C1.[C@@H]19C[C@H]2CC[C@@H]1O2.n1%10cc8nn1.CC%10C.C68=O.C79=O | zinc20 |
ZINC000754869733_1 | CCOC(=O)c1c(cc(s1)NC(=O)COC(=O)C(C)(C)[NH+](C)C2CCCC2)C | c1%11sc9cc1C.C4(=O)C8(C)C.C1%10CCCC1.C5(=O)C7.C3%11=O.[NH+]8%10C.CC6.O36.N59.O47 | zinc20 |
ZINC001798229617_1 | CCc1c(c(n[nH]1)C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c4cc(n(n4)CC)C)F | N15C[C@H]2COC[C@@H](C1)[C@H]27.c1%11[nH]nc8c1F.c19cc(C)n%10n1.C58=O.C69=O.CC%11.N67.C%10C | zinc20 |
ZINC000944905447_1 | Cc1cc(n[nH]1)CC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCCO4 | N15CCC2(CC1)CN6C2.Cc1cc8n[nH]1.[C@@H]17CCCO1.C8C5=O.C67=O | zinc20 |
ZINC001315665790_1 | C[C@@H]1CN(CCCO1)c2nnc(n2CCC(=O)N3CCCCC3)CSc4ccccc4OC | C[C@@H]1CN8CCCO1.c18nnc%10n19.c1%11ccccc16.N15CCCCC1.C9CC5=O.C7%10.S7%11.O6C | zinc20 |
ZINC000469697686_1 | CC[C@@H](C(=O)OCC)[NH+](Cc1csc(n1)N(c2ccc(cc2C)C)C(=O)C)C3CC3 | c1%10ccc(C)cc1C.CC[C@H]7C4=O.c1%12csc9n1.[NH+]78%11.N59%10.C5(C)=O.C1%11CC1.O46.C6C.C8%12 | zinc20 |
ZINC000523180847_1 | Cc1cc(ccc1/C=c\2/c(=O)n(/c(=C(/C#N)\C(=O)NC)/s2)CCc3ccccn3)F | Cc1cc(F)ccc1/C=c1\s/c(=C(\C#N)C4=O)n5c1=O.c16ccccn1.C5C6.N4C | zinc20 |
ZINC001544872909_1 | C[C@H]1CCN(CC[NH+]1Cc2ccccc2)C(=O)[C@@H]3C[C@H]3c4ccc(cc4F)F | C[C@H]1CCN5CC[NH+]16.c19ccc(F)cc1F.c18ccccc1.[C@@H]17C[C@H]19.C57=O.C68 | zinc20 |
53409038 | Cc1ccc(C(=O)/C=C/c2cccc(F)c2)s1 | C=4c1cccc(F)c1.Cc1ccc3s1.C3(=O)C=4 | unichem |
ZINC001000975514_1 | CCn1cc(cn1)CC[NH2+][C@@H]2CCCN(C2)C(=O)Cc3ccc[nH]3 | [C@@H]16CCCN4C1.n17cc9cn1.c18ccc[nH]1.C4(=O)C8.C9C5.CC7.[NH2+]56 | zinc20 |
ZINC001198455054_1 | CCOC(=O)c1c2cccc(n2cn1)NC(=O)c3ccc(nc3)N4CCCNC4=O | c19ncn2c8cccc12.c1%10ccc%11nc1.N1%11CCCNC1=O.C59=O.C6%10=O.CC7.O57.N68 | zinc20 |
ZINC000022414234_1 | CC[C@H](C)C(=O)NCc1ccc(cc1)S(=O)(=O)N2CCOCC2 | c16ccc(S5(=O)=O)cc1.CC[C@H](C)C3=O.N15CCOCC1.N34.C46 | zinc20 |
ZINC001576837343_1 | C[C@H]1CN(CC[NH2+]1)c2nnc(n2CCSCC(F)(F)F)[C@H]3CCOC3 | C[C@H]1CN6CC[NH2+]1.c16nnc8n17.C5C(F)(F)F.[C@H]18CCOC1.C7C4.S45 | zinc20 |
ZINC000941309527_1 | COc1ccnc(c1)C(=O)N2CC[C@H](C2)NC(=O)Cn3ccnc3 | c16ccnc8c1.N14CC[C@@H]7C1.n19ccnc1.C5(=O)C9.C48=O.CO6.N57 | zinc20 |
173331683 | C=C/C=C\C=C(/C)C1COc2nccn21 | C=4(C)C1COc2nccn21.C=CC=3.C=3C=4 | unichem |
ZINC001575198193_1 | CC(C)(C)OC(=O)N1CC[C@H](C1)NC(=O)N2CCC[C@]3(C2)CC[NH2+]C3 | N17CCC[C@@]2(CC[NH2+]C2)C1.N15CC[C@@H]9C1.CC8(C)C.C45=O.C67=O.O48.N69 | zinc20 |
ZINC001805655048_1 | Cn1cc(cn1)C(=O)NC[C@@H]2CCN([C@H]2c3cccnc3)C(=O)c4ccn[nH]c4=O | [C@@H]1%10CCN6[C@H]1%11.c19ccn[nH]c1=O.Cn1cc8cn1.c1%11cccnc1.C58=O.C69=O.N57.C7%10 | zinc20 |
ZINC001207737967_1 | Cc1c(oc(n1)C)C(=O)N2CCC[C@@H](C2)[NH2+][C@@H](C)C(=O)NCC=C | Cc1nc(C)oc18.N13CCC[C@H]7C1.[C@H]5(C)C4=O.C38=O.C6C=C.[NH2+]57.N46 | zinc20 |
ZINC001414071177_1 | CCOc1cccc(n1)C[NH2+]Cc2ccc(cc2)CN3CCCC3=O | c15cccc9n1.c1%10ccc%11cc1.N18CCCC1=O.CC4.O45.C69.[NH2+]67.C7%10.C8%11 | zinc20 |
ZINC001230386974_1 | C[C@H](CC(=O)NC1CC[NH+](CC1)Cc2nc(on2)C3CCC3)C4CC4 | C17CC[NH+]6CC1.C[C@@H]9CC5=O.c18noc%10n1.C1%10CCC1.C19CC1.N57.C68 | zinc20 |
ZINC000815306176_1 | C[C@H](C(=O)NC(=O)N)OC(=O)C1(CC1)c2ccc(cc2)N(C)C | c19ccc7cc1.C[C@@H]6C4=O.C189CC1.C5(N)=O.C38=O.N7(C)C.N45.O36 | zinc20 |
ZINC000747673152_1 | c1cc(ccc1C(=O)OCC(=O)N2CCN(CC2)[C@@H]3CCS(=O)(=O)C3)S(=O)(=O)N4CCCC4 | c1cc(S8(=O)=O)ccc1%10.N16CCN9CC1.[C@@H]19CCS(=O)(=O)C1.N18CCCC1.C7C6=O.C5%10=O.O57 | zinc20 |
ZINC001821960983_1 | COc1cc(cc(c1)C(F)(F)F)C(=O)N2CCCC[C@H]2c3cc(n[nH]3)NC(=O)[C@@H]4CC(=O)NC4 | c17cc%10cc%11c1.N15CCCC[C@H]1%12.c1%12cc8n[nH]1.[C@H]19CNC(=O)C1.C%11(F)(F)F.C5%10=O.C69=O.CO7.N68 | zinc20 |
27627444 | CC(N=C(O)OC(C)(C)C)C(=O)c1ccc(OC(C(=O)O)C2CCOCC2)cc1 | CC(N=C(O)O3)C6=O.c16ccc5cc1.C17CCOCC1.C47C(=O)O.C3(C)(C)C.O45 | unichem |
81247269 | CC(c1nnc(-c2cccs2)o1)N(C)CCCC1CC(c2ccc(F)cc2)NN1 | c17ccc(F)cc1.c16nnc8o1.C15CC7NN1.c18cccs1.C4CC5.CC36.N34C | unichem |
167069956 | Cc1cccc(-c2cnc(N=C(O)CN3CCC(CO)CC3)s2)c1 | c16cnc(N=C(O)C4)s1.Cc1cccc6c1.N14CCC5CC1.C5O | unichem |
ZINC000441146621_1 | COC(=O)c1ccc(cc1)C(=O)NCc2ccncc2OCC(F)F | c18ccc9cc1.c1%10ccncc16.C5C(F)F.C38=O.C49=O.CO3.N47.C7%10.O56 | zinc20 |
139741247 | CCC1(CN=C(O)N2CCC(OCCc3ccccc3)CC2)CCC1 | C7N=C(O)N1CCC5CC1.c18ccccc1.C167CCC1.C4C8.CC6.O45 | unichem |
ZINC001848036334_1 | c1ccc2c(c1)C=C(CC(=O)N2)C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)C[C@@H]5CCCCO5 | c1ccc2c(c1)C=C(C6=O)CC(=O)N2.N16CC[C@H]2[C@@H]1CCN27.[C@@H]18CCCCO1.C7(=O)C8 | zinc20 |
ZINC001549577574_1 | CCc1nc(sn1)NC[C@H]2CCCO[C@H]2c3nccn3C | [C@H]17CCCO[C@H]18.c16nsc5n1.c18nccn1C.CC6.N45.C47 | zinc20 |
ZINC000614639443_1 | c1cc(ccc1C[C@H]2CCCN2S(=O)(=O)c3ccc(c(c3)F)F)F | S4(=O)(=O)c1ccc(F)c(F)c1.c1cc(F)ccc16.[C@H]15CCCN14.C56 | zinc20 |
189962523 | CCCCCCCCCCCCOCCOCCOCCOCC(C)S(=O)(=O)[O-].[Na+] | CCCCCCCCCCCC1.C8C(C)S(=O)(=O)[O-].C2C3.C4C5.C6C7.O12.O34.O56.O78.[Na+] | unichem |
ZINC000773556358_1 | C#C[C@@H]([C@@H]1CCCO1)NC(=O)N2CCC[C@H](CC2)c3ccccc3 | N15CCC[C@@H]8CC1.c18ccccc1.[C@@H]17CCCO1.C#C[C@H]67.C45=O.N46 | zinc20 |
ZINC001045815306_1 | c1c(c[nH]c1C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3CC4CC4)F | N15CC[C@H]2CC[C@@H](C1)[NH+]26.c1c(F)c[nH]c17.C57=O.C18CC1.C68 | zinc20 |
ZINC001089602404_1 | CCN(c1cc(ncn1)OCC)[C@H](C)CNC(=O)c2cn(nc2C)C | c19cc5ncn1.c1%10cn(C)nc1C.[C@@H]7(C)C8.N679.C3%10=O.CC6.O45.C4C.N38 | zinc20 |
ZINC000678795567_1 | CC(C)[C@H](c1ccc(cc1F)F)[NH2+]CCCO[C@H]2CCOC2 | c17ccc(F)cc1F.CC(C)[C@@H]57.[C@H]14CCOC1.C6CC3.[NH2+]56.O34 | zinc20 |
8817182 | C[C@@](O)(CN=C(O)[C@@H]1CCC(=O)N1c1ccccc1)c1ccc(Cl)cc1 | C[C@@]2(O)CN=C(O)[C@@H]1CCC(=O)N13.c12ccc(Cl)cc1.c13ccccc1 | unichem |
ZINC001474771127_1 | CC[NH+]1CCC[C@H]1CNS(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl | S8(=O)(=O)c1ccc4cc1.c15ccccc1Cl.[NH+]16CCC[C@H]19.CC6.C79.N78.O45 | zinc20 |
ZINC000308243962_1 | CCCC(=O)N(C)[C@@H](C)C1(CC1)C | CCCC2=O.C14(C)CC1.N23C.[C@@H]34C | zinc20 |
ZINC001415844844_1 | Cc1cnn(c1)CC(=O)NCCN(C2CC2)C(=O)[C@@H]3CC[C@H](C3)C | Cc1cnn%10c1.[C@@H]19CC[C@@H](C)C1.C%10C4=O.C6C7.N578.C18CC1.C59=O.N46 | zinc20 |
ZINC000089160149_1 | c1csc2n1cc([nH+]2)CC(=O)NC[C@@H]3CCC[C@H]3O | c1csc2[nH+]c6cn12.[C@@H]17CCC[C@H]1O.C6C4=O.N45.C57 | zinc20 |
ZINC000828136112_1 | CC1=C([C@@H](NC(=O)N1Cc2cccs2)c3ccc(s3)C#N)C(=O)[O-] | CC1=C(C(=O)[O-])[C@H]6NC(=O)N14.c16ccc(C#N)s1.c15cccs1.C45 | zinc20 |
ZINC000802253469_1 | Cn1cc(cn1)Oc2ccccc2C(=O)OC[C@@H]3CCCc4c3nccc4 | C6[C@@H]1CCCc2cccnc21.c18ccccc19.Cn1cc7cn1.C59=O.O78.O56 | zinc20 |
ZINC000288049121_1 | CCn1c(nc(c1N[C@@H]2CCN(C2=O)Cc3ccc(cc3)OC)N(=O)=O)C | n17c(C)nc([N+](=O)[O-])c15.[C@@H]16CCN8C1=O.c19ccc4cc1.CC7.N56.C89.O4C | zinc20 |
ZINC001778849008_1 | C=C(C(=O)N1CCO[C@@]2(C1)CCN(C2)C(=O)CCc3[nH]nc(n3)N)Oc4ccccc4O | N15CCO[C@]2(CCN6C2)C1.c17ccccc1O.C=C(O7)C5=O.c18nc(N)n[nH]1.C6(=O)CC8 | zinc20 |
ZINC000906840676_1 | C[C@H](CCS(=O)C)NC(=O)[C@@H](c1ccccc1)N2Cc3ccccc3C2=O | N16Cc2ccccc2C1=O.C[C@@H]5CCS(C)=O.c17ccccc1.C4(=O)[C@H]67.N45 | zinc20 |
ZINC000529960613_1 | COC[C@]1(Cc2ccccc2OC1)NC(=O)[C@H]3CC34CCCC4 | [C@]179COc2ccccc2C1.[C@H]18CC12CCCC2.C58=O.CO6.C69.N57 | zinc20 |
ZINC000429490407_1 | C[C@H](c1ccc(cc1)CNC(=O)[C@H]2CCCN2c3nccs3)[NH3+] | c18ccc9cc1.[C@H]17CCCN16.c16nccs1.C[C@H]8[NH3+].C47=O.C59.N45 | zinc20 |
ZINC001642751875_1 | CC(C)(C)OC(=O)NC[C@@H](C1CC1)[NH+](C)Cc2cccc(c2OC(F)F)Br | c1%11cccc(Br)c16.CC5(C)C.C7[C@H]8%10.O6C(F)F.C34=O.C1%10CC1.[NH+]89C.O35.N47.C9%11 | zinc20 |
ZINC001098633201_1 | CC(=C)C[NH2+]Cc1cn(nn1)[C@H]2CCN(C2)C(=O)/C=C\C(C)(C)C | c17cn8nn1.[C@H]18CCN3C1.C=6C(C)(C)C.CC(=C)C4.C3(=O)C=6.[NH2+]45.C57 | zinc20 |
ZINC001338371498_1 | Cc1ccc(cc1)C[C@@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C(=O)[O-] | S5(=O)(=O)c1ccc2c(c1)CCC(=O)N2.Cc1ccc6cc1.C6[C@@H](C4)C(=O)[O-].N45 | zinc20 |
ZINC001597698091_1 | c1cc(cc(c1)OCC[NH+]2CCOCC2)CNC(=O)C3(CCOCC3)CO | c1cc6cc%11c1.C19%10CCOCC1.[NH+]17CCOCC1.C5C7.C49=O.O56.C8%11.N48.C%10O | zinc20 |
ZINC001019759630_1 | Cn1nc(nn1)C(=O)N(C)C[C@H]2CCCCN2C(=O)[C@H]3CC[NH+](C3)C | [C@H]19CCCCN15.Cn1nnc7n1.[C@H]18CC[NH+](C)C1.C47=O.N46C.C58=O.C69 | zinc20 |
29067225 | CN1CCCCC1Cn1cc(-c2ccc(F)c(C(F)F)c2)nc1C1CCNCC1 | c17ccc(F)c5c1.CN1CCCCC14.n13cc7nc16.C16CCNCC1.C5(F)F.C34 | unichem |
ZINC000048542025_1 | C[C@H](CO)NC(=O)NC[C@@H](c1ccccc1)[NH+]2CCc3c(ccs3)C2 | [NH+]18CCc2sccc2C1.c19ccccc1.C[C@@H]6CO.C7[C@H]89.C45=O.N46.N57 | zinc20 |
ZINC000853934605_1 | CC(C)(CCC=C)NC(=O)NCc1ccn(n1)C | CC4(C)CCC=C.c16ccn(C)n1.C23=O.N24.N35.C56 | zinc20 |
92892616 | Cc1cc(Cl)c(-c2cccc(CNC(C)C)c2)cc1C | Cc1cc(Cl)c6cc1C.c16cccc5c1.C4(C)C.C35.N34 | unichem |
ZINC000593729868_1 | Cc1c(c(n2c(n1)ccn2)C)CCC(=O)Nc3ccc(cc3)CNC(=O)c4ccc(cc4)C(F)(F)F | Cc1nc2ccnn2c(C)c1%10.c18ccc%11cc1.c19ccc%12cc1.C%10CC5=O.C%12(F)(F)F.C69=O.N58.C7%11.N67 | zinc20 |
ZINC000374876955_1 | CC[C@@H](C)NC(=O)C[NH+]1CC[C@](C1)(c2ccc(cc2)F)O | [NH+]15CC[C@]6(O)C1.c16ccc(F)cc1.CC[C@H]4C.C3(=O)C5.N34 | zinc20 |
ZINC000681733270_1 | C[C@H]1CN(CC[C@@H]1O)C(=O)C(=O)Nc2ccnc(c2)OC(C)C | C[C@H]1CN3CC[C@@H]1O.c17ccnc6c1.C3(=O)C4=O.C5(C)C.N47.O56 | zinc20 |
161945107 | CC(O)=NCc1cc2c(c(-c3ccccc3C#N)c1)CN(C(=O)OC(C)(C)C)C2 | c17cc8c2c(c1)CN5C2.c18ccccc1C#N.CC(O)=NC7.C6(C)(C)C.C45=O.O46 | unichem |
ZINC001050244535_1 | C[NH+](Cc1ccccc1CNC(=O)c2c[nH]nc2)Cc3ccon3 | c1%10ccccc1%11.c18cn[nH]c1.c19ccon1.C[NH+]57.C48=O.C5%10.C6%11.N46.C79 | zinc20 |
97573864 | CCCCC/C=C/C[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+] | CCCCCC=4.C2C(C)C(=O)[O-].C3C(C)C(=O)O.[N+]123CO.C=4C1.[Na+] | unichem |
ZINC001086707528_1 | Cn1ccc(n1)C[NH2+][C@@H]2CC[C@@H](C2)CNC(=O)c3cc4c(nc3)nc[nH]4 | c19cnc2nc[nH]c2c1.Cn1ccc%10n1.[C@@H]18CC[C@H]%11C1.C59=O.C6%10.[NH2+]68.C7%11.N57 | zinc20 |
ZINC001658080936_1 | CC1([C@@H](C[C@@H]1Oc2ccccc2)[NH2+]Cc3ccnc(c3)OC(F)F)C | CC1(C)[C@H]8C[C@@H]15.c19ccnc4c1.c16ccccc1.O4C(F)F.O56.[NH2+]78.C79 | zinc20 |
ZINC000445802918_1 | CCC1(CCCC1)c2nc(on2)c3cnc(s3)c4ncccn4 | C158CCCC1.c18noc6n1.c16cnc7s1.c17ncccn1.CC5 | zinc20 |
ZINC000343439949_1 | C[C@@H](c1c(cccc1F)OC)NC(=O)[C@H]2CCNCC2(F)F | c17c4cccc1F.[C@H]16CCNCC1(F)F.C[C@H]57.C36=O.O4C.N35 | zinc20 |
ZINC000817185498_1 | CC[C@@H]1C[C@H](CCO1)C(=O)OCc2ccc(cc2)C[NH+]3CCOCC3 | [C@@H]18C[C@@H]7CCO1.c19ccc%10cc1.[NH+]16CCOCC1.C47=O.CC8.O45.C59.C6%10 | zinc20 |
83892409 | COc1ccc(C)cc1N1CC(C(=O)OCC(O)=NNC(=O)c2ccco2)CC1=O | c15ccc(C)cc18.C4C(O)=NNC6=O.N18CC7CC1=O.c16ccco1.C37=O.CO5.O34 | unichem |
ZINC001252674400_1 | CC(C)OC[C@@H](C[NH+]1CCC[C@H](C1)OCc2ccc(cc2)Cl)O | [NH+]17CCC[C@@H]6C1.c18ccc(Cl)cc1.C4[C@H](O)C7.CC3C.O34.O56.C58 | zinc20 |
ZINC000727330175_1 | C[C@H](C(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N(=O)=O)OCC3CC3 | c17ccc([N+](=O)[O-])cc19.N14CCN7CC1.C[C@@H]5C4=O.C9(F)(F)F.C18CC1.O56.C68 | zinc20 |
ZINC000963572669_1 | Cc1nccn1CC(=O)N[C@@H]2CN(C[C@@H]2O)C(=O)[C@@H]3C[C@H]3c4ccncc4 | [C@@H]17CN6C[C@@H]1O.Cc1nccn19.c1%10ccncc1.C9C5=O.[C@@H]18C[C@H]1%10.C68=O.N57 | zinc20 |
ZINC001219645203_1 | c1ccc(cc1)CCCC[NH+]2C[C@H]([C@H](C2)O)NC(=O)CCOCC(F)F | [NH+]16C[C@@H]7[C@@H](O)C1.c1ccc8cc1.C8CCC6.C3(=O)CC4.C5C(F)F.N37.O45 | zinc20 |
ZINC001046380550_1 | Cc1cc(c(nc1)C(=O)N[C@@]2(CC[NH+](C2)Cc3ncc(o3)C)C)OC | Cc1cnc8c5c1.[C@@]16(C)CC[NH+]7C1.c19ncc(C)o1.C48=O.N46.C79.O5C | zinc20 |
ZINC000846038287_1 | c1cc(sc1S(=O)(=O)N2C[C@@H]3[C@H](C2)C3(F)F)Cl | c1cc(Cl)sc1S4(=O)=O.N14C[C@@H]2[C@H](C1)C2(F)F | zinc20 |
118124127 | CCN=C(NCCCN1CCCCC1C)NCCN1C(=O)c2ccccc2C1=O.I | N16C(=O)c2ccccc2C1=O.CCN=C(N3)N5.N14CCCCC1C.C3CC4.C5C6.I | unichem |
44813649 | O=C(O)c1ccc(Br)cc1Oc1nncs1 | c14ccc(Br)cc13.c12nncs1.O=C4O.O23 | unichem |
ZINC001688908071_1 | CC(C[NH2+][C@H]1C[C@H](C1)CNC(=O)Cc2oc3c(c2)cccc3)C | c18cc2ccccc2o1.[C@H]17C[C@@H]9C1.CC(C)C5.C4(=O)C8.[NH2+]57.C69.N46 | zinc20 |
ZINC000952801507_1 | C[C@@H]1CCC[NH+]1CC(=O)N2C[C@H]3CCC[C@@H](C2)N3C(=O)C(F)F | N14C[C@H]2CCC[C@@H](C1)N25.C[C@@H]1CCC[NH+]16.C5(=O)C(F)F.C6C4=O | zinc20 |
ZINC001238248431_1 | CCOc1cc(cc(c1)Br)C[NH+]2CCC[C@H](C2)CF | c14cc7cc(Br)c1.[NH+]15CCC[C@@H]6C1.CC3.O34.C57.C6F | zinc20 |
ZINC000591544196_1 | C[C@H]1CC[C@@H](N1CC[NH+]2CCN(CC2)C(=O)NCCc3ccco3)C | C[C@H]1CC[C@H](C)N16.[NH+]17CCN4CC1.c19ccco1.C6C7.C45=O.C8C9.N58 | zinc20 |
ZINC000363109713_1 | c1cc(ccc1C(=O)CSCC(=O)Nc2cnn(c2)C[C@@H]3CCCO3)Cl | c1cc(Cl)ccc18.c17cnn9c1.[C@@H]1%10CCCO1.C8(=O)C5.C6C4=O.S56.N47.C9%10 | zinc20 |
ZINC001436341745_1 | C1CO[C@H](C1)CC(=O)NC[C@H]2C[C@H](C2)[NH2+]CCN3C(=O)NCC3 | N18CCNC1=O.C1CO[C@@H]9C1.[C@H]1%10C[C@@H]7C1.C9C4=O.C6C8.N45.C5%10.[NH2+]67 | zinc20 |
ZINC001822013229_1 | Cc1ccccc1C(=O)Nc2nc3c(s2)C[C@H](CC3)NC(=O)[C@H]4C[C@]45c6ccccc6NC5=O | [C@H]1%11C[C@@]12C(=O)Nc1ccccc12.c19nc2c(s1)C[C@@H]%10CC2.Cc1ccccc1%12.C7%12=O.C8%11=O.N79.N8%10 | zinc20 |
ZINC001313821600_1 | CCN(CCn1c(nnc1N2CC[C@@H](C2)C3CCOCC3)CN4CCCC4=O)C(=O)OC(C)(C)C | N1%10CC[C@H](C2CCOCC2)C1.n1%11c%10nnc1%13.N1%12CCCC1=O.C7(C)(C)C.N689.C9C%11.C56=O.CC8.C%12%13.O57 | zinc20 |
ZINC001659836075_1 | Cn1c(c(c(n1)C(F)(F)F)CNc2cc(cc(c2)F)C#N)Cl | c14cc(F)cc(C#N)c1.Cn1nc5c6c1Cl.C5(F)(F)F.C36.N34 | zinc20 |
ZINC000866165977_1 | CCC(NC(=O)[C@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C)(C(=O)OC)CC | CCC7(CC)C3=O.[C@H]19CC[C@@H]8CC1.C6(C)(C)C.C49=O.C25=O.N47.N58.O26.O3C | zinc20 |
32273788 | CN(CC(=O)O)C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1 | c18ccc2c(c1)CN=C2N.N1%11CCO[C@H]%10C1=O.c19cccc%11c1.[C@H]%10(O)C6=O.C7C(=O)O.CN57.C59=O.N68 | unichem |
ZINC001215068473_1 | CSc1ccc(cc1Cl)n2cc(c(=N)cc2N)Br | n13cc(Br)c(=N)cc1N.c14ccc3cc1Cl.CS4 | zinc20 |
ZINC001459734773_1 | CC(C)Cc1ccc(cc1)C(=O)Nc2nc(nn2C)c3cccs3 | c17ccc6cc1.c15nc8nn1C.c18cccs1.CC(C)C7.C46=O.N45 | zinc20 |
ZINC000901534945_1 | C[C@](C[NH2+][C@H]1C[C@@H]2C[C@@H](C[C@@H]2C1)OC)(c3ccccc3)C(=O)[O-] | [C@@H]16C[C@H]2C[C@@H]4C[C@H]2C1.C[C@@]7(C5)C(=O)[O-].c17ccccc1.[NH2+]56.O4C | zinc20 |
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