inchi stringlengths 12 2.63k | inchi_key stringlengths 27 27 | isometric_smiles stringlengths 2 3.5k ⌀ | mol_formula stringlengths 1 26 | canonical_smiles stringlengths 1 1.1k ⌀ | iupac_name stringlengths 5 1.3k ⌀ | jchem_name stringlengths 5 2.25k ⌀ | classyfire_classification stringlengths 185 2.81k ⌀ | patent_count stringlengths 8 804 ⌀ | compound_name stringclasses 485
values |
|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C24H26F2O4S/c1-6-15-12-17(16-7-9-18(10-8-16)30-23(25)26)11-13(2)19(15)20-21(27)14(3)31(29)24(4,5)22(20)28/h7-12,14,23,28H,6H2,1-5H3 | BRPNSLUOAGIAJM-UHFFFAOYSA-N | CCC1=C(C(C)=CC(=C1)C1=CC=C(OC(F)F)C=C1)C1=C(O)C(C)(C)[S](=O)C(C)C1=O | C24H26F2O4S | null | null | 4-[4'-(difluoromethoxy)-3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl]-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione | null | null | null |
InChI=1S/C17H14Cl2N4O/c1-11-3-2-4-13(9-11)22-17(24)21-12-5-7-14(8-6-12)23-10-20-15(18)16(23)19/h2-10H,1H3,(H2,21,22,24) | BRPQCGVIPBBDQP-UHFFFAOYSA-N | CC1=CC=CC(NC(=O)NC2=CC=C(C=C2)N2C=NC(Cl)=C2Cl)=C1 | C17H14Cl2N4O | CC1=CC(=CC=C1)NC(=O)NC2=CC=C(C=C2)N3C=NC(=C3Cl)Cl | 1-[4-(4,5-dichloroimidazol-1-yl)phenyl]-3-(3-methylphenyl)urea | 1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3-(3-methylphenyl)urea | {"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0001091","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents"... | {"jp":1,"wo":1,"ep":1,"ca":1,"us":1} | null |
InChI=1S/C19H19F6N3O3S/c1-3-26-16(29)18(22,32-9-8-17(20,21)19(23,24)25)11(2)15-13-7-5-4-6-12(13)14(10-27-15)28(30)31/h4-7,10-11H,3,8-9H2,1-2H3,(H,26,29) | BRPSXILVNMSKMU-UHFFFAOYSA-N | CCNC(=O)C(F)(SCCC(F)(F)C(F)(F)F)C(C)C1=NC=C(C2=C1C=CC=C2)[N](=O)=O | C19H19F6N3O3S | null | null | N-ethyl-2-fluoro-3-(4-nitroisoquinolin-1-yl)-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]butanamide | null | null | null |
InChI=1S/C17H17F4NO2S/c1-2-9-25(23)16-11-22-8-7-13(16)10-15(18)12-3-5-14(6-4-12)24-17(19,20)21/h3-8,11,15H,2,9-10H2,1H3 | BRPUEZKODBOVNV-UHFFFAOYSA-N | CCC[S](=O)C1=CN=CC=C1CC(F)C1=CC=C(OC(F)(F)F)C=C1 | C17H17F4NO2S | null | null | 4-{2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethyl}-3-(propane-1-sulfinyl)pyridine | null | null | null |
InChI=1S/C19H20F2N2O4S/c1-11(2)6-7-28-19(21)16-13(10-26-17(19)24)14(20)4-5-15(16)27-18-22-8-12(25-3)9-23-18/h4-5,8-9,11H,6-7,10H2,1-3H3 | BRPUXZFHIFHHHW-UHFFFAOYSA-N | COC1=CN=C(OC2=C3C(COC(=O)C3(F)SCCC(C)C)=C(F)C=C2)N=C1 | C19H20F2N2O4S | null | null | 4,8-difluoro-5-[(5-methoxypyrimidin-2-yl)oxy]-4-[(3-methylbutyl)sulfanyl]-3,4-dihydro-1H-2-benzopyran-3-one | null | null | null |
InChI=1S/C10H21NO4/c1-6-13-9(12)10(11(4)5,14-7-2)15-8-3/h6-8H2,1-5H3 | BRQDONZJDPBCSU-UHFFFAOYSA-N | CCOC(=O)C(N(C)C)(OCC)OCC | C10H21NO4 | CCOC(=O)C(N(C)C)(OCC)OCC | ethyl 2-(dimethylamino)-2,2-diethoxyacetate | ethyl 2-(dimethylamino)-2,2-diethoxyacetate | {"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0001667","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Alpha-amino acid or derivatives","Amide acetal","Orthocarboxylic acid derivative","Carboxylic aci... | {"wo":1,"ep":1,"ca":1,"us":1} | null |
InChI=1S/C19H15ClS2/c20-18-14-8-7-13-17(18)19(21-15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,19H | BRQPAEBJDLAUMW-UHFFFAOYSA-N | ClC1=C(C=CC=C1)C(SC1=CC=CC=C1)SC1=CC=CC=C1 | C19H15ClS2 | C1=CC=C(C=C1)SC(C2=CC=CC=C2Cl)SC3=CC=CC=C3 | 1-[bis(phenylsulfanyl)methyl]-2-chlorobenzene | 1-[bis(phenylsulfanyl)methyl]-2-chlorobenzene | null | null | null |
InChI=1S/C133H142BN9/c1-124(2,3)86-35-31-83(32-36-86)121-135-122(84-33-37-87(38-34-84)125(4,5)6)137-123(136-121)85-75-116-118-117(76-85)143-115-74-72-105(139(98-59-43-90(44-60-98)128(13,14)15)99-61-45-91(46-62-99)129(16,17)18)78-109(115)111-80-107(141(102-67-51-94(52-68-102)132(25,26)27)103-69-53-95(54-70-103)133(28,29... | BRQRLGIKGIFZJE-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C(C)(C)C)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC6=C5N(C5=CC=C(C=C65)N(C5=CC=C(C=C5)C(C)(C)C)C5=CC=C(C=C5)C(C)(C)C)C5=C4C3=CC(=C5)C3=NC(=NC(=N3)C3=CC=C(C=C3)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)N(C3=CC=C(C=C3)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)N(C3=CC=C(C=C3)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)C2=C1 | C133H142BN9 | null | null | 16-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N4,N4,N9,N9,N23,N23,N28,N28-octakis(4-tert-butylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.1²,⁶.1¹⁹,²⁶.0⁷,¹².0¹⁴,³¹.0²⁰,²⁵.0¹³,³³.0³⁰,³²]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene-4,9,23,28-tetramine | null | null | null |
InChI=1S/C17H30Cl2N2O5S/c1-4-5-8-6-9(21(2)7-8)16(25)20-10(15(18)19)14-12(23)11(22)13(24)17(26-14)27-3/h8-15,17,22-24H,4-7H2,1-3H3,(H,20,25)/t8-,9+,10+,11+,12-,13-,14-,17-/m1/s1 | BRQVKTGUZJQEEY-MTCXIUOWSA-N | [H][C@@]1(O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)C(Cl)Cl | C17H30Cl2N2O5S | null | null | (2S,4R)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]ethyl]-1-methyl-4-propylpyrrolidine-2-carboxamide | null | null | null |
InChI=1S/4CH4N2O.Mg.2NO3/c4*2-1(3)4;;2*2-1(3)4/h4*(H4,2,3,4);;;/q;;;;+2;2*-1 | BRQWKKNKOXRBEL-UHFFFAOYSA-N | [O-][N](=O)=O.[O-][N](=O)=O.NC(N)=[O][Mg++]([O]=C(N)N)([O]=C(N)N)[O]=C(N)N | C4H16MgN10O10 | null | null | 1,1-diamino-O-{tris[(diaminomethylidene)oxo]magnesiobis(ylium)}methanone dinitrate | null | null | null |
InChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)/t20-,23-,26+,27-/m0/s1 | BRQYDEUIFACDDZ-RMTURSFESA-N | COC(=O)N[C@H]1C[C@@H](C2=CC(F)=CC=C2)[C@@]2(OC3=CC(OC)=CC(OC)=C3[C@]12O)C1=CC=C(Cl)C=C1 | C27H25ClFNO6 | null | null | methyl N-[(2S,3S,5S,6R)-6-(4-chlorophenyl)-5-(3-fluorophenyl)-2-hydroxy-10,12-dimethoxy-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-3-yl]carbamate | null | null | null |
InChI=1S/C24H35N5O/c1-2-3-14-28-17-21(16-20-7-5-4-6-8-20)26-24(30)23-22(28)18-29(27-23)15-11-19-9-12-25-13-10-19/h4-8,18-19,21,25H,2-3,9-17H2,1H3,(H,26,30)/t21-/m1/s1 | BRQYMISQTJQHPD-OAQYLSRUSA-N | CCCCN1C[C@@H](CC2=CC=CC=C2)NC(=O)C2=NN(CCC3CCNCC3)C=C12 | C24H35N5O | null | null | (6R)-6-benzyl-4-butyl-2-[2-(piperidin-4-yl)ethyl]-2H,4H,5H,6H,7H,8H-pyrazolo[4,3-e][1,4]diazepin-8-one | null | null | null |
InChI=1S/C19H18F3N5O3S/c1-11-4-5-12(8-13(11)9-23-18(28)29-2)16-24-10-27(26-16)14-6-7-15(25-17(14)31-3)30-19(20,21)22/h4-8,10H,9H2,1-3H3,(H,23,28) | BRRAPBHOMZTTHW-UHFFFAOYSA-N | COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(SC)N=C(OC(F)(F)F)C=C1 | C19H18F3N5O3S | null | null | methyl N-[(2-methyl-5-{1-[2-(methylsulfanyl)-6-(trifluoromethoxy)pyridin-3-yl]-1H-1,2,4-triazol-3-yl}phenyl)methyl]carbamate | null | null | null |
InChI=1S/C25H25FN4O3S/c1-17-8-10-22-25(27-17)30(24(28-22)18-6-4-3-5-7-18)19-12-14-29(15-13-19)34(31,32)20-9-11-23(33-2)21(26)16-20/h3-11,16,19H,12-15H2,1-2H3 | BRRGNLSUNYPAFI-UHFFFAOYSA-N | COC1=C(F)C=C(C=C1)[S](=O)(=O)N1CCC(CC1)N1C(=NC2=CC=C(C)N=C12)C1=CC=CC=C1 | C25H25FN4O3S | CC1=NC2=C(C=C1)N=C(N2C3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)OC)F)C5=CC=CC=C5 | 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methyl-2-phenylimidazo[4,5-b]pyridine | 1-(3-fluoro-4-methoxybenzenesulfonyl)-4-{5-methyl-2-phenyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine | {"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000328","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0000195","CHEMONTID:0001... | {"wo":1,"us":1} | null |
InChI=1S/C18H13Cl2N5OS/c19-10-4-3-5-11(20)15(10)24-8-25-17(26)14-16(23-18(25)27-9-24)22-13-7-2-1-6-12(13)21-14/h1-7,21-22H,8-9H2 | BRRHOTNFZGSYHH-UHFFFAOYSA-N | ClC1=CC=CC(Cl)=C1N1CSC2=NC3=C(NC4=CC=CC=C4N3)C(=O)N2C1 | C18H13Cl2N5OS | null | null | 3-(2,6-dichlorophenyl)-2,3,4,6,7,12-hexahydro-1-thia-3,5,7,12,13-pentaazatetracen-6-one | null | null | null |
InChI=1S/C12H5BrN8O3/c13-11-10(18-20-19-11)9-8(1-6(2-14)3-15-9)24-12-16-4-7(5-17-12)21(22)23/h1,3-5H,(H,18,19,20) | BRRKCAHXERUNEH-UHFFFAOYSA-N | BrC1=C(NN=N1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=N1)C#N | C12H5BrN8O3 | null | null | 6-(4-bromo-1H-1,2,3-triazol-5-yl)-5-[(5-nitropyrimidin-2-yl)oxy]pyridine-3-carbonitrile | null | null | null |
InChI=1S/C25H19F4N3O4S/c1-3-37(34,35)23-9-8-17(36-22-7-5-4-6-18(22)26)13-21(23)32-15(2)31-20(14-24(32)33)19-12-16(10-11-30-19)25(27,28)29/h4-14H,3H2,1-2H3 | BRRRBRPCCFQDTA-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(C=C(OC2=C(F)C=CC=C2)C=C1)N1C(C)=NC(=CC1=O)C1=CC(=CC=N1)C(F)(F)F | C25H19F4N3O4S | null | null | 3-[2-(ethanesulfonyl)-5-(2-fluorophenoxy)phenyl]-2-methyl-6-[4-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C27H24O/c1-19(28)17-18-23-20(2)26(21-11-5-3-6-12-21)24-15-9-10-16-25(24)27(23)22-13-7-4-8-14-22/h3-16H,17-18H2,1-2H3 | BRRVLEMSGGIZKL-UHFFFAOYSA-N | CC1=C(C2=CC=CC=C2C(=C1CCC(=O)C)C3=CC=CC=C3)C4=CC=CC=C4 | C27H24O | CC1=C(C2=CC=CC=C2C(=C1CCC(=O)C)C3=CC=CC=C3)C4=CC=CC=C4 | 4-(3-methyl-1,4-diphenylnaphthalen-2-yl)butan-2-one | 4-(3-methyl-1,4-diphenylnaphthalen-2-yl)butan-2-one | {"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002279","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001610","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Arylnaphthalene lignan skeleton","... | null | null |
InChI=1S/C18H10ClF7IN3O3S/c1-2-8-6-28-7-11(27)13(8)30-15(31)33-14(29-30)9-3-4-10(19)12(5-9)34(32)18(25,26)16(20,21)17(22,23)24/h3-7H,2H2,1H3 | BRRXPLPHCHCWIF-UHFFFAOYSA-N | CCC1=CN=CC(I)=C1N1N=C(OC1=O)C1=CC(=C(Cl)C=C1)[S](=O)C(F)(F)C(F)(F)C(F)(F)F | C18H10ClF7IN3O3S | null | null | 5-[4-chloro-3-(1,1,2,2,3,3,3-heptafluoropropanesulfinyl)phenyl]-3-(3-ethyl-5-iodopyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C26H29ClN8O3/c1-4-5-11-32(2)15-22(36)33(3)17-7-9-21(30-14-17)34-12-10-18-23(25(29)37)31-35(24(18)26(34)38)16-6-8-19(27)20(28)13-16/h6-10,12-14H,4-5,11,15,28H2,1-3H3,(H2,29,37) | BRRXWCIANSHUSX-UHFFFAOYSA-N | CCCCN(C)CC(=O)N(C)C1=CC=C(N=C1)N1C=CC2=C(N(N=C2C(N)=O)C2=CC(N)=C(Cl)C=C2)C1=O | C26H29ClN8O3 | null | null | 1-(3-amino-4-chlorophenyl)-6-(5-{2-[butyl(methyl)amino]-N-methylacetamido}pyridin-2-yl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide | null | null | null |
InChI=1S/C43H25N3O/c1-3-12-27(13-4-1)41-44-42(28-14-5-2-6-15-28)46-43(45-41)35-25-24-32(40-39(35)33-18-7-8-23-36(33)47-40)31-21-11-20-30-29-19-9-16-26-17-10-22-34(37(26)29)38(30)31/h1-25H | BRRXWLZIXQMYSL-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C5=CC=CC=C5OC4=C(C=C3)C6=CC=CC7=C6C8=CC=CC9=C8C7=CC=C9)C1=CC=CC=C1 | C43H25N3O | C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C5=CC=CC=C5OC4=C(C=C3)C6=CC=CC7=C6C8=CC=CC9=C8C7=CC=C9)C1=CC=CC=C1 | 2-(4-fluoranthen-7-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine | 2-[6-(fluoranthen-7-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/2C8H11N2O3.C2H8N2.Cu/c2*1-3-8(4-2)5(11)9-7(13)10-6(8)12;3-1-2-4;/h2*3-4H2,1-2H3,(H,9,11,13);1-4H2;/q2*-1;;+2 | BRRYIEDGRZJQNE-UHFFFAOYSA-N | CCC1(CC)C(=O)NC2=[O][Cu++]34([NH2]CC[NH2]3)([O]=C3NC(=O)C(CC)(CC)C(=O)[N-]43)[N-]2C1=O | C18H30CuN6O6 | null | null | null | null | null | null |
InChI=1S/C23H19NO2S/c1-17-9-15-21(16-10-17)27(25,26)24-20-13-11-19(12-14-20)23-8-4-6-18-5-2-3-7-22(18)23/h2-16,24H,1H3 | BRRYYHSPQXSGDD-UHFFFAOYSA-N | CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=CC=CC4=CC=CC=C43 | C23H19NO2S | CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=CC=CC4=CC=CC=C43 | 4-methyl-N-(4-naphthalen-1-ylphenyl)benzenesulfonamide | 4-methyl-N-[4-(naphthalen-1-yl)phenyl]benzene-1-sulfonamide | null | null | null |
InChI=1S/C20H12Cl3F3N2O2/c1-10-6-11(19(29)28-15-3-2-14(21)17(22)18(15)23)8-13(7-10)30-12-4-5-27-16(9-12)20(24,25)26/h2-9H,1H3,(H,28,29) | BRRZEUZTKGEYIW-UHFFFAOYSA-N | CC1=CC(OC2=CC=NC(=C2)C(F)(F)F)=CC(=C1)C(=O)NC1=C(Cl)C(Cl)=C(Cl)C=C1 | C20H12Cl3F3N2O2 | null | null | 3-methyl-N-(2,3,4-trichlorophenyl)-5-{[2-(trifluoromethyl)pyridin-4-yl]oxy}benzamide | null | null | null |
InChI=1S/C20H14N2S/c1-2-9-16(10-3-1)21-22-18-12-6-5-11-17(18)20-14-15-8-4-7-13-19(15)23-20/h1-14H/b22-21+ | BRSANKACNCYGMW-QURGRASLSA-N | S1C(=CC2=CC=CC=C12)C1=C(C=CC=C1)\N=N\C1=CC=CC=C1 | C20H14N2S | null | null | (E)-[2-(1-benzothiophen-2-yl)phenyl](phenyl)diazene | null | null | null |
InChI=1S/C18H18F4N8O2/c1-9-5-4-6-12(30-18(31)29(3)27-28-30)11(9)7-32-17(16(21)22)26-25-10(2)13-14(15(19)20)24-8-23-13/h4-6,8,15-16H,7H2,1-3H3,(H,23,24) | BRSGHNPWZLSSLV-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(=NN=C(C)C2=C(N=CN2)C(F)F)C(F)F)C(C)=CC=C1 | C18H18F4N8O2 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{1-[4-(difluoromethyl)-1H-imidazol-5-yl]ethylidene}-2,2-difluoroethanehydrazonate | null | null | null |
InChI=1S/C13H24O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,11-14H,4,6-9H2,1-3H3/t11-,12?,13?/m0/s1 | BRSGMGCILUYMHR-HIFPTAJRSA-N | C[C@@H](CCC=C(C)C)CC1OCC(CO)O1 | C13H24O3 | null | null | {2-[(2S)-2,6-dimethylhept-5-en-1-yl]-1,3-dioxolan-4-yl}methanol | null | null | null |
InChI=1S/C26H20F3N7O4/c27-26(28,29)14-2-3-16-18(10-14)34-21(13-1-4-19-17(9-13)22(30)35-40-19)20(16)24(37)33-15-11-31-23(32-12-15)25(38)36-5-7-39-8-6-36/h1-4,9-12,34H,5-8H2,(H2,30,35)(H,33,37) | BRSLYFZOPBLOLR-UHFFFAOYSA-N | NC1=NOC2=CC=C(C=C12)C1=C(C(=O)NC2=CN=C(N=C2)C(=O)N2CCOCC2)C2=CC=C(C=C2N1)C(F)(F)F | C26H20F3N7O4 | NC1=NOC2=CC=C(C=C12)C1=C(C(=O)NC2=CN=C(N=C2)C(=O)N2CCOCC2)C2=CC=C(C=C2N1)C(F)(F)F | null | 2-(3-amino-1,2-benzoxazol-5-yl)-N-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-6-(trifluoromethyl)-1H-indole-3-carboxamide | null | null | null |
InChI=1S/C43H27NO/c44-28-29-18-20-30(21-19-29)31-22-24-33(25-23-31)45-41-27-26-40(34-12-4-5-13-35(34)41)43-38-16-8-6-14-36(38)42(32-10-2-1-3-11-32)37-15-7-9-17-39(37)43/h1-27H | BRSVWZLTAOEPPK-UHFFFAOYSA-N | N#CC1=CC=C(C=C1)C1=CC=C(OC2=CC=C(C3=C2C=CC=C3)C2=C3C=CC=CC3=C(C3=CC=CC=C3)C3=C2C=CC=C3)C=C1 | C43H27NO | null | null | 4'-{[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]oxy}-[1,1'-biphenyl]-4-carbonitrile | null | null | null |
InChI=1S/C26H28O5S/c1-3-17-10-11-18(21-8-4-5-9-25(21)32(2,29)30)13-22(17)26-23(27)14-20(15-24(26)28)19-7-6-12-31-16-19/h4-5,8-11,13,16,20,27H,3,6-7,12,14-15H2,1-2H3 | BRSXPWHSESYQAT-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=C(C=CC=C1)[S](C)(=O)=O)C1=C(O)CC(CC1=O)C1=COCCC1 | C26H28O5S | null | null | 5-(3,4-dihydro-2H-pyran-5-yl)-2-{4-ethyl-2'-methanesulfonyl-[1,1'-biphenyl]-3-yl}-3-hydroxycyclohex-2-en-1-one | null | null | null |
InChI=1S/C22H26N4O6/c1-6-30-26-21(31-17-10-9-13-23-14-17)16(3)32-24-15(2)18-11-7-8-12-19(18)20(25-29-5)22(27)28-4/h7-14,16H,6H2,1-5H3/b24-15+,25-20+,26-21- | BRSXTGOMHDGCQW-HKSCHSQLSA-N | CCO\N=C(/OC1=CN=CC=C1)C(C)O\N=C(/C)C1=C(C=CC=C1)\C(=N/OC)\C(=O)OC | C22H26N4O6 | null | null | methyl (2E)-2-{2-[(1E)-1-({[(1Z)-1-(ethoxyimino)-1-(pyridin-3-yloxy)propan-2-yl]oxy}imino)ethyl]phenyl}-2-(methoxyimino)acetate | null | null | null |
InChI=1S/C26H44N2O4.2C2H2O4/c1-27-21-9-10-22(27)16-19(15-21)25(29)31-13-7-5-3-4-6-8-14-32-26(30)20-17-23-11-12-24(18-20)28(23)2;2*3-1(4)2(5)6/h19-24H,3-18H2,1-2H3;2*(H,3,4)(H,5,6)/t19-,20-,21-,22+,23-,24+;; | BRSXVRPHFBHWPO-ZGAFMGBUSA-N | OC(=O)C(O)=O.OC(=O)C(O)=O.[H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)OCCCCCCCCOC(=O)[C@H]1C[C@]3([H])CC[C@]([H])(C1)N3C)N2C | C30H48N2O12 | null | null | 8-[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyloxy]octyl (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate; bis(oxalic acid) | null | null | null |
InChI=1S/C24H14F3N5O3S2/c1-36-23-21(30-19-10-9-16(12-31(19)23)15-7-5-14(11-28)6-8-15)32-13-29-20-17(22(32)33)3-2-4-18(20)37(34,35)24(25,26)27/h2-10,12-13H,1H3 | BRSYUBPKMDSJGB-UHFFFAOYSA-N | CSC1=C(N=C2C=CC(=CN12)C1=CC=C(C=C1)C#N)N1C=NC2=C(C=CC=C2C1=O)[S](=O)(=O)C(F)(F)F | C24H14F3N5O3S2 | null | null | 4-[3-(methylsulfanyl)-2-(4-oxo-8-trifluoromethanesulfonyl-3,4-dihydroquinazolin-3-yl)imidazo[1,2-a]pyridin-6-yl]benzonitrile | null | null | null |
InChI=1S/C13H26O5Si/c1-9(12(14)15-4)11(18-19(5,6)7)10-8-16-13(2,3)17-10/h9-11H,8H2,1-7H3/t9-,10-,11+/m1/s1 | BRTBNNRQXAEWJJ-MXWKQRLJSA-N | [H][C@@]1(COC(C)(C)O1)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)OC | C13H26O5Si | [H]C1(COC(C)(C)O1)C(O[Si](C)(C)C)C(C)C(=O)OC | null | methyl (2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[(trimethylsilyl)oxy]propanoate | null | null | null |
InChI=1S/C38H52BF2N3O6S/c1-7-17-38(43-51(47,48)28-15-13-26(14-16-28)25-11-9-8-10-12-25)18-19-44(35(38)46)29(20-24(2)3)34(45)42-32(23-33(40)41)39-49-31-22-27-21-30(36(27,4)5)37(31,6)50-39/h8-16,24,27,29-33,43H,7,17-23H2,1-6H3,(H,42,45)/t27-,29-,30-,31+,32-,37-,38-/m0/s1 | BRTFWKMHNXVBPP-BIJGTOJQSA-N | [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)N1CC[C@](CCC)(N[S](=O)(=O)C2=CC=C(C=C2)C2=CC=CC=C2)C1=O | C38H52BF2N3O6S | [H]C12CC([H])(C1(C)C)C1(C)OB(OC1([H])C2)C(CC(F)F)NC(=O)C(CC(C)C)N1CCC(CCC)(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=CC=C2)C1=O | null | (2S)-2-[(3S)-3-{[1,1'-biphenyl]-4-sulfonamido}-2-oxo-3-propylpyrrolidin-1-yl]-N-[(1R)-3,3-difluoro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]propyl]-4-methylpentanamide | null | null | null |
InChI=1S/C15H14N2O2S/c1-19-13-4-5-14-12(7-13)8-15(17-14)20(18)10-11-3-2-6-16-9-11/h2-9,17H,10H2,1H3 | BRTIGLOLTPOTJS-UHFFFAOYSA-N | COC1=CC=C2NC(=CC2=C1)[S](=O)CC1=CN=CC=C1 | C15H14N2O2S | COC1=CC=C2NC(=CC2=C1)S(=O)CC1=CN=CC=C1 | 5-methoxy-2-(pyridin-3-ylmethylsulfinyl)-1H-indole | 5-methoxy-2-[(pyridin-3-yl)methanesulfinyl]-1H-indole | {"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002497","intermediateNodes":[],"kingdom":"CHEMONT... | {"us":1} | null |
InChI=1S/C5H4ClF3N2/c6-4(7)2-1-3(5(8)9)11-10-2/h1,4-5H,(H,10,11) | BRTQEYURAJQZDZ-UHFFFAOYSA-N | FC(F)C1=CC(=NN1)C(F)Cl | C5H4ClF3N2 | C1=C(NN=C1C(F)F)C(F)Cl | 5-[chloro(fluoro)methyl]-3-(difluoromethyl)-1H-pyrazole | 3-[chloro(fluoro)methyl]-5-(difluoromethyl)-1H-pyrazole | null | null | null |
InChI=1S/C19H24N4O5/c1-25-15-8-7-12(10-14(15)16(24)26-2)13-6-5-9-23(11-13)17-20-18(27-3)22-19(21-17)28-4/h7-8,10,13H,5-6,9,11H2,1-4H3 | BRTRVNKKEWVVJI-UHFFFAOYSA-N | COC(=O)C1=C(OC)C=CC(=C1)C1CCCN(C1)C1=NC(OC)=NC(OC)=N1 | C19H24N4O5 | COC(=O)C1=C(OC)C=CC(=C1)C1CCCN(C1)C1=NC(OC)=NC(OC)=N1 | null | methyl 5-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-3-yl]-2-methoxybenzoate | null | null | null |
InChI=1S/C24H21BrN4O/c1-15-17(20-14-29(3)28-16(20)2)12-13-23(26-15)19-9-5-7-11-22(19)27-24(30)18-8-4-6-10-21(18)25/h4-14H,1-3H3,(H,27,30) | BRTZZSPPIZQQDZ-UHFFFAOYSA-N | CN1C=C(C(C)=N1)C1=CC=C(N=C1C)C1=C(NC(=O)C2=C(Br)C=CC=C2)C=CC=C1 | C24H21BrN4O | null | null | 2-bromo-N-{2-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-6-methylpyridin-2-yl]phenyl}benzamide | null | null | null |
InChI=1S/2Cl.Fe.4H2O/h;;;4*1H2/q2*-1;+3;;;;/i/hD8 | BRUAADVBUDRXKY-KTOHAENGSA-N | [2H][O]([2H])[Fe+3]([Cl-])([Cl-])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H] | Cl2FeH8O4 | null | null | null | null | null | null |
InChI=1S/C11H13F8NO3S/c12-9(13,11(17,18)19)3-2-8(6-20)24(21,22)5-1-4-23-7-10(14,15)16/h8H,1-5,7H2 | BRUBIGFHIAKDRA-UHFFFAOYSA-N | FC(F)(F)COCCC[S](=O)(=O)C(CCC(F)(F)C(F)(F)F)C#N | C11H13F8NO3S | null | null | 5,5,6,6,6-pentafluoro-2-[3-(2,2,2-trifluoroethoxy)propanesulfonyl]hexanenitrile | null | null | null |
InChI=1S/C10H12OS/c1-2-3-10(11)8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3 | BRUBYWVAXBOARN-UHFFFAOYSA-N | CCCC(=O)C1=CC=C(S)C=C1 | C10H12OS | CCCC(=O)C1=CC=C(C=C1)S | 1-(4-sulfanylphenyl)butan-1-one | 1-(4-sulfanylphenyl)butan-1-one | null | null | null |
InChI=1S/C23H26N8O4S/c1-6-30-20(32)17(9-26-22(30)35-13-23(3,4)12-24)19-21(36(33,34)25-5)31-11-16(7-8-18(31)28-19)29-10-15(2)27-14-29/h7-11,14,25H,6,13H2,1-5H3 | BRUCBWBLSVNARA-UHFFFAOYSA-N | CCN1C(=O)C(=CN=C1OCC(C)(C)C#N)C1=C(N2C=C(C=CC2=N1)N1C=NC(C)=C1)[S](=O)(=O)NC | C23H26N8O4S | null | null | 2-[2-(2-cyano-2,2-dimethylethoxy)-1-ethyl-6-oxo-1,6-dihydropyrimidin-5-yl]-N-methyl-6-(4-methyl-1H-imidazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C10H6F3N3O4S3/c11-10(12,13)6-5(7(19)20)22-8(14-6)23-9-16-15-3(21-9)1-2-4(17)18/h1-2H2,(H,17,18)(H,19,20) | BRUGDBCDWDLVIR-UHFFFAOYSA-N | C(CC(=O)O)C1=NN=C(S1)SC2=NC(=C(S2)C(=O)O)C(F)(F)F | C10H6F3N3O4S3 | C(CC(=O)O)C1=NN=C(S1)SC2=NC(=C(S2)C(=O)O)C(F)(F)F | 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid | 2-{[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid | {"alternativeParents":["CHEMONTID:0002007","CHEMONTID:0002637","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"... | {"us":1,"wo":1} | null |
InChI=1S/C20H19ClF3N5O2/c1-20(23,24)9-30-14-4-2-12(17(22)16(14)21)28-19-18-13(26-10-27-19)3-5-15(29-18)31-11-6-7-25-8-11/h2-5,10-11,25H,6-9H2,1H3,(H,26,27,28)/t11-/m0/s1 | BRUKFPLLEQZMFU-NSHDSACASA-N | CC(COC1=C(C(=C(C=C1)NC2=NC=NC3=C2N=C(C=C3)O[C@H]4CCNC4)F)Cl)(F)F | C20H19ClF3N5O2 | CC(COC1=C(C(=C(C=C1)NC2=NC=NC3=C2N=C(C=C3)OC4CCNC4)F)Cl)(F)F | N-[3-chloro-4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine | N-[3-chloro-4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-[(3S)-pyrrolidin-3-yloxy]pyrido[3,2-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C27H35F2NS2/c1-5-9-21(6-2)26(7-3)32-27(30-24-11-8-10-20(4)16-24)14-15-31-25-13-12-22(18-28)23(17-25)19-29/h8,10-17,21,26H,5-7,9,18-19H2,1-4H3/b15-14+,30-27? | BRULRJZCGCNYIA-SKMJJSSCSA-N | CCCC(CC)C(CC)SC(\C=C\SC1=CC(CF)=C(CF)C=C1)=NC1=CC(C)=CC=C1 | C27H35F2NS2 | null | null | (2E)-3-{[3,4-bis(fluoromethyl)phenyl]sulfanyl}-1-[(4-ethylheptan-3-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C33H62N10O11/c1-5-17(2)25(31(51)43-27(19(4)45)33(53)54)41-24(47)16-38-29(49)21(11-7-9-15-35)39-30(50)22(12-13-23(37)46)40-32(52)26(18(3)44)42-28(48)20(36)10-6-8-14-34/h17-22,25-27,44-45H,5-16,34-36H2,1-4H3,(H2,37,46)(H,38,49)(H,39,50)(H,40,52)(H,41,47)(H,42,48)(H,43,51)(H,53,54)/t17-,18+,19+,20-,21-,22-,25-,26... | BRUOXMXMGPRBAM-FBCBEHIUSA-N | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C33H62N10O11 | null | null | (2S,3R)-2-[(2S,3S)-2-{2-[(2S)-6-amino-2-[(2S)-4-carbamoyl-2-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanamido]hexanamido]acetamido}-3-methylpentanamido]-3-hydroxybutanoic acid | null | null | null |
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1/i2D3,3D,4D,5D2,13D,21D | BRUQQQPBMZOVGD-JLSAZRLKSA-N | [H][C@@]12OC3=C(OC([2H])([2H])[2H])C([2H])=C([2H])C4=C3[C@@]11CCN(C)[C@]([2H])(C4)[C@]1(O[2H])CC([2H])([2H])C2=O | C18H21NO4 | [H]C12OC3=C(OC([2H])([2H])[2H])C([2H])=C([2H])C4=C3C11CCN(C)C([2H])(C4)C1(O[2H])CC([2H])([2H])C2=O | null | (1S,5R,13R,17S)-10-(²H₃)methoxy-4-methyl-17-[(²H)oxy](5,8,9,15,15-²H₅)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one | null | null | null |
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16-,17+,18-/m1/s1/i2D3,5D2,9D2,16D | BRUQQQPBMZOVGD-WVIYAVRXSA-N | [H][C@]12N(C)CC[C@]34C5=C(C=CC(OC([2H])([2H])[2H])=C5O[C@@]3([2H])C(=O)C([2H])([2H])C[C@@]14O)C2([2H])[2H] | C18H21NO4 | [H]C12N(C)CCC34C5=C(C=CC(OC([2H])([2H])[2H])=C5OC3([2H])C(=O)C([2H])([2H])CC14O)C2([2H])[2H] | null | (1S,5R,13R,17S)-17-hydroxy-10-(²H₃)methoxy-4-methyl(6,6,13,15,15-²H₅)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one | null | null | null |
InChI=1S/C23H23N5O5/c1-23(2)11-16(21(29)33-23)14-8-9-19(20(10-14)31-4)32-13-17-15(12-24)6-5-7-18(17)28-22(30)27(3)25-26-28/h5-10,16H,11,13H2,1-4H3 | BRUSYMHUNWKHAC-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=CC(=C1)C1CC(C)(C)OC1=O | C23H23N5O5 | null | null | 2-{[4-(5,5-dimethyl-2-oxooxolan-3-yl)-2-methoxyphenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C27H31F6N5O/c1-13(2)20-16(7-10-18(21(20)14(3)4)19-12-38(27(31,32)33)34-15(19)5)11-37(17-8-9-17)26(39)22-23(24(28)29)35-36(6)25(22)30/h7,10,12-14,17,24H,8-9,11H2,1-6H3 | BRVFIXUDSGVCAN-UHFFFAOYSA-N | CC(C)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=CC(C2=CN(N=C2C)C(F)(F)F)=C1C(C)C | C27H31F6N5O | null | null | N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-({4-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-bis(propan-2-yl)phenyl}methyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C25H29ClFN5O3/c1-4-6-24(33)35-12-10-20(16(2)3)30-23-14-17(13-22(26)32(23)34)21-9-11-28-25(31-21)29-19-8-5-7-18(27)15-19/h5,7-9,11,13-16,20,30H,4,6,10,12H2,1-3H3,(H,28,29,31) | BRVGLYOHJSTLIQ-UHFFFAOYSA-N | CCCC(=O)OCCC(NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(F)=CC=C2)=NC=C1)C(C)C | C25H29ClFN5O3 | null | null | 3-[(6-chloro-4-{2-[(3-fluorophenyl)amino]pyrimidin-4-yl}-1-oxo-1λ⁵-pyridin-2-yl)amino]-4-methylpentyl butanoate | null | null | null |
InChI=1S/C19H17FN4O3/c1-25-14-9-23-18(24-10-14)27-16-8-13(20)7-15-17(16)19(11-22,12-26-15)5-3-2-4-6-21/h7-10H,2-5,12H2,1H3 | BRVJIARYEDRINJ-UHFFFAOYSA-N | COC1=CN=C(OC2=C3C(OCC3(CCCCC#N)C#N)=CC(F)=C2)N=C1 | C19H17FN4O3 | null | null | 3-(4-cyanobutyl)-6-fluoro-4-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-3-carbonitrile | null | null | null |
InChI=1S/C15H14Cl2F3NOS/c1-14(17,23(22)7-6-15(18,19)20)8-13-11-5-3-2-4-10(11)12(16)9-21-13/h2-5,9H,6-8H2,1H3 | BRVKJUDXNCXVSK-UHFFFAOYSA-N | CC(Cl)(CC1=NC=C(Cl)C2=C1C=CC=C2)[S](=O)CCC(F)(F)F | C15H14Cl2F3NOS | null | null | 4-chloro-1-[2-chloro-2-(3,3,3-trifluoropropanesulfinyl)propyl]isoquinoline | null | null | null |
InChI=1S/C24H26FN5O2S/c1-6-16-12-17(22-15(4)33-23(25)26-22)10-11-21(16)32-13-19-18(14(2)3)8-7-9-20(19)30-24(31)29(5)27-28-30/h7-12,14H,6,13H2,1-5H3 | BRVOLPSCAHABPK-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(C)SC(F)=N1 | C24H26FN5O2S | CCC1=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(C)SC(F)=N1 | null | 1-(2-{[2-ethyl-4-(2-fluoro-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H8F4N2O2/c16-11-7-8(5-6-10(11)15(17,18)19)14(22)20-13-9-3-1-2-4-12(9)23-21-13/h1-7H,(H,20,21,22) | BRVQDGCUZAFGNE-UHFFFAOYSA-N | C1=CC=C2C(=C1)C(=NO2)NC(=O)C3=CC(=C(C=C3)C(F)(F)F)F | C15H8F4N2O2 | C1=CC=C2C(=C1)C(=NO2)NC(=O)C3=CC(=C(C=C3)C(F)(F)F)F | N-(1,2-benzoxazol-3-yl)-3-fluoro-4-(trifluoromethyl)benzamide | N-(1,2-benzoxazol-3-yl)-3-fluoro-4-(trifluoromethyl)benzamide | {"alternativeParents":["CHEMONTID:0003099","CHEMONTID:0000178","CHEMONTID:0002332","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000151... | {"ca":1,"de":1,"ep":1,"jp":1,"us":1} | null |
InChI=1S/C13H15N3O/c1-8(7-12(14)17)13-9(2)15-10-5-3-4-6-11(10)16-13/h3-6,8H,7H2,1-2H3,(H2,14,17) | BRVWFVVUHQAFSS-UHFFFAOYSA-N | CC1=NC2=CC=CC=C2N=C1C(C)CC(=O)N | C13H15N3O | CC1=NC2=CC=CC=C2N=C1C(C)CC(=O)N | 3-(3-methylquinoxalin-2-yl)butanamide | 3-(3-methylquinoxalin-2-yl)butanamide | null | {"us":1} | null |
InChI=1S/C40H62N8O11/c1-3-5-7-12-18-47(19-13-8-6-4-2)38(55)29-58-28-36(53)43-23-32(49)41-21-33(50)44-25-37(54)48-20-14-17-31(48)40(57)46-24-35(52)42-22-34(51)45-26-39(56)59-27-30-15-10-9-11-16-30/h9-11,15-16,31H,3-8,12-14,17-29H2,1-2H3,(H,41,49)(H,42,52)(H,43,53)(H,44,50)(H,45,51)(H,46,57)/t31-/m0/s1 | BRVXWACSTWWCJR-HKBQPEDESA-N | CCCCCCN(CCCCCC)C(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)OCC2=CC=CC=C2 | C40H62N8O11 | CCCCCCN(CCCCCC)C(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)OCC2=CC=CC=C2 | benzyl 2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[2-[2-(dihexylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetate | null | {"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0001097","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001831","CHEMONTID:000415... | null | null |
InChI=1S/C22H29N5O/c1-17-8-3-4-9-19(17)21(28)26-13-7-12-25(14-15-26)20-16-18(2)23-22(24-20)27-10-5-6-11-27/h3-4,8-9,16H,5-7,10-15H2,1-2H3 | BRVYVWJAHLPWGS-UHFFFAOYSA-N | CC1=CC=CC=C1C(=O)N2CCCN(CC2)C3=NC(=NC(=C3)C)N4CCCC4 | C22H29N5O | CC1=CC=CC=C1C(=O)N2CCCN(CC2)C3=NC(=NC(=C3)C)N4CCCC4 | (2-methylphenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone | 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(2-methylbenzoyl)-1,4-diazepane | null | null | null |
InChI=1S/C30H33N9O6/c1-4-39-23(13-17(2)36-39)27(42)35-30-34-20-14-18(28(43)44-3)7-8-22(20)37(30)9-5-6-10-38-25-21(33-29(38)32)15-19(26(31)41)16-24(25)45-12-11-40/h5-8,13-16,40H,4,9-12H2,1-3H3,(H2,31,41)(H2,32,33)(H,34,35,42)/b6-5+ | BRVZMMOXLJUJAF-AATRIKPKSA-N | CCN1N=C(C)C=C1C(=O)NC1=NC2=CC(=CC=C2N1C\C=C\CN1C(N)=NC2=CC(=CC(OCCO)=C12)C(N)=O)C(=O)OC | C30H33N9O6 | null | null | methyl 1-[(2E)-4-[2-amino-5-carbamoyl-7-(2-hydroxyethoxy)-1H-1,3-benzodiazol-1-yl]but-2-en-1-yl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-1H-1,3-benzodiazole-5-carboxylate | null | null | null |
InChI=1S/C15H11Cl2F2N3O/c16-12-7-21-15(17)14(22-12)8(4-5-23)9(6-20)13-10(18)2-1-3-11(13)19/h1-3,7-9,23H,4-5H2/t8-,9+/m1/s1 | BRWAKDMGQUYUAC-BDAKNGLRSA-N | OCC[C@H]([C@H](C#N)C1=C(F)C=CC=C1F)C1=NC(Cl)=CN=C1Cl | C15H11Cl2F2N3O | null | null | (2S,3R)-3-(3,6-dichloropyrazin-2-yl)-2-(2,6-difluorophenyl)-5-hydroxypentanenitrile | null | null | null |
InChI=1S/C8H16F6NO3PSi/c1-16-19(15-20(2,3)4,17-5-7(9,10)11)18-6-8(12,13)14/h5-6H2,1-4H3 | BRWBKEHPJXRRPP-UHFFFAOYSA-N | CO[P](OCC(F)(F)F)(OCC(F)(F)F)=N[Si](C)(C)C | C8H16F6NO3PSi | null | null | 7,7,7-trifluoro-4-methoxy-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-5-oxa-3-aza-4λ⁵-phospha-2-silahept-3-ene | null | null | null |
InChI=1S/C15H12ClF3N6O2/c1-14(7-20,8-27-6-10-2-3-11(16)25-24-10)23-12(26)9-4-21-13(22-5-9)15(17,18)19/h2-5H,6,8H2,1H3,(H,23,26) | BRWBMSMXPMEPNK-UHFFFAOYSA-N | CC(COCC1=CC=C(Cl)N=N1)(NC(=O)C1=CN=C(N=C1)C(F)(F)F)C#N | C15H12ClF3N6O2 | CC(COCC1=CC=C(Cl)N=N1)(NC(=O)C1=CN=C(N=C1)C(F)(F)F)C#N | null | N-{2-[(6-chloropyridazin-3-yl)methoxy]-1-cyano-1-methylethyl}-2-(trifluoromethyl)pyrimidine-5-carboxamide | null | null | null |
InChI=1S/C20H24Br2FN5/c1-4-6-7-8-9-14-15(21)10-13(11-16(14)22)12(3)25-20-27-18(17(23)5-2)26-19(24)28-20/h10-12,17H,4-7H2,1-3H3,(H3,24,25,26,27,28) | BRWBPFXRLCBITO-UHFFFAOYSA-N | CCCCC#CC1=C(Br)C=C(C=C1Br)C(C)NC1=NC(N)=NC(=N1)C(F)CC | C20H24Br2FN5 | null | null | N2-{1-[3,5-dibromo-4-(hex-1-yn-1-yl)phenyl]ethyl}-6-(1-fluoropropyl)-1,3,5-triazine-2,4-diamine | null | null | null |
InChI=1S/C19H17IN6O3/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)29-15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3 | BRWFVLLIYOLSNR-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NN(OC3=CC=C(I)C=C3)C=C2)C(C)=CC=C1 | C19H17IN6O3 | null | null | 1-[2-({[1-(4-iodophenoxy)-1H-pyrazol-3-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C31H36N4O2.2ClH/c1-36-20-10-12-26-24(18-20)22-14-16-32-28(30(22)34-26)8-6-4-3-5-7-9-29-31-23(15-17-33-29)25-19-21(37-2)11-13-27(25)35-31;;/h10-13,18-19,34-35H,3-9,14-17H2,1-2H3;2*1H | BRWHKRMJSFNAIX-UHFFFAOYSA-N | COC1=CC=C2NC3=C(CCN=C3CCCCCCCC3=NCCC4=C3NC3=CC=C(OC)C=C43)C2=C1.Cl.Cl | C31H38Cl2N4O2 | null | null | 6-methoxy-1-(7-{6-methoxy-3H,4H,9H-pyrido[3,4-b]indol-1-yl}heptyl)-3H,4H,9H-pyrido[3,4-b]indole dihydrochloride | null | null | null |
InChI=1S/C24H20N6O3/c1-16(31)29-23(14-22(26-29)21-11-6-12-25-21)20-15-28(18-8-3-2-4-9-18)27-24(20)17-7-5-10-19(13-17)30(32)33/h2-13,15,23,25H,14H2,1H3 | BRWHWCDBULWMMJ-UHFFFAOYSA-N | CC(=O)N1N=C(CC1C1=CN(N=C1C1=CC(=CC=C1)[N](=O)=O)C1=CC=CC=C1)C1=CC=CN1 | C24H20N6O3 | null | null | 1-[3'-(3-nitrophenyl)-1'-phenyl-5-(1H-pyrrol-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl]ethan-1-one | null | null | null |
InChI=1S/C30H46O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,13,15,19-20,22-23,25H,10-12,14,16-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1 | BRWINZVXYUVQBA-IPQOMUISSA-N | [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C=CC(=O)C(C)(C)[C@]3([H])CC[C@@]12C | C30H46O | [H]C12C(C)C(C)CCC1(C)CCC1(C)C2=CCC2([H])C3(C)C=CC(=O)C(C)(C)C3([H])CCC12C | null | (4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-one | null | null | null |
InChI=1S/C17H23NO3/c1-2-7-13-8-6-11-17(13,12-15(19)20)16(21)18-14-9-4-3-5-10-14/h3-5,9-10,13H,2,6-8,11-12H2,1H3,(H,18,21)(H,19,20) | BRWJAKQWDDPTEW-UHFFFAOYSA-N | CCCC1CCCC1(CC(O)=O)C(=O)NC1=CC=CC=C1 | C17H23NO3 | CCCC1CCCC1(CC(O)=O)C(=O)NC1=CC=CC=C1 | null | 2-[1-(phenylcarbamoyl)-2-propylcyclopentyl]acetic acid | null | null | null |
InChI=1S/C31H24F5N5O5/c1-40-30(42)41(39-38-40)25-7-5-9-27(46-31(34,35)36)23(25)18-44-28-15-12-20(16-24(28)33)29(22-6-3-4-8-26(22)43-2)37-45-17-19-10-13-21(32)14-11-19/h3-16H,17-18H2,1-2H3 | BRWJSFKVENCAEO-UHFFFAOYSA-N | COC1=C(C=CC=C1)C(=NOCC1=CC=C(F)C=C1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1 | C31H24F5N5O5 | null | null | 1-(2-{[2-fluoro-4-({[(4-fluorophenyl)methoxy]imino}(2-methoxyphenyl)methyl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C32H27N3/c1-3-10-30(11-4-1)35(31-12-5-2-6-13-31)32-22-18-27(19-23-32)15-14-26-16-20-28(21-17-26)34-25-29-9-7-8-24-33-29/h1-24,34H,25H2 | BRWJWWPUBPLOHD-UHFFFAOYSA-N | C(NC1=CC=C(C=CC2=CC=C(C=C2)N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C1=CC=CC=N1 | C32H27N3 | null | null | 4-{2-[4-(diphenylamino)phenyl]ethenyl}-N-[(pyridin-2-yl)methyl]aniline | null | null | null |
InChI=1S/C22H33NO4/c1-14(15-6-2-3-7-15)20(24)11-10-17-18-12-16(8-4-5-9-22(26)27)23-19(18)13-21(17)25/h2,6,10-11,14-15,17-21,24-25H,3-5,7-9,12-13H2,1H3,(H,26,27) | BRWMODHSOODRPI-UHFFFAOYSA-N | CC(C(O)C=CC1C(O)CC2N=C(CCCCC(O)=O)CC12)C1CCC=C1 | C22H33NO4 | null | null | 5-{4-[4-(cyclopent-2-en-1-yl)-3-hydroxypent-1-en-1-yl]-5-hydroxy-3H,3aH,4H,5H,6H,6aH-cyclopenta[b]pyrrol-2-yl}pentanoic acid | null | null | null |
InChI=1S/C37H23N/c1-2-12-27-23-28(18-17-24(27)9-1)34-31-15-7-8-16-32(31)36(37-30-14-6-4-11-26(30)21-22-38-37)33-20-19-25-10-3-5-13-29(25)35(33)34/h1-23H | BRWNOPYNDSVXKV-UHFFFAOYSA-N | C1=CC2=CC=C3C(=C4C=CC=CC4=C(C4=CC5=C(C=CC=C5)C=C4)C3=C2C=C1)C1=NC=CC2=C1C=CC=C2 | C37H23N | null | null | 1-[12-(naphthalen-2-yl)tetraphen-7-yl]isoquinoline | null | null | null |
InChI=1S/C19H28NOSi.BF4/c1-19(2,3)22(4,5)21-16-9-8-14-20-15-10-12-17-11-6-7-13-18(17)20;2-1(3,4)5/h6-13,15H,14,16H2,1-5H3;/q+1;-1/b9-8+; | BRWRHBXRRSYTKR-HRNDJLQDSA-N | [F-][B+3]([F-])([F-])[F-].CC(C)(C)[Si](C)(C)OC\C=C\C[N+]1=CC=CC2=C1C=CC=C2 | C19H28BF4NOSi | null | null | 1-[(2E)-4-[(tert-butyldimethylsilyl)oxy]but-2-en-1-yl]quinolin-1-ium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide | null | null | null |
InChI=1S/C32H48F3N3O/c1-3-5-7-8-9-10-13-17-27-19-18-26-22-28(38-30(33)29(26)32(27,34)35)31-36-23-25(24-37-31)16-12-11-15-21-39-20-14-6-4-2/h22-24,27H,3-21H2,1-2H3 | BRWWXVLCDUCADI-UHFFFAOYSA-N | CCCCCCCCCC1CCC2=CC(=NC(=C2C1(F)F)F)C3=NC=C(C=N3)CCCCCOCCCCC | C32H48F3N3O | CCCCCCCCCC1CCC2=CC(=NC(=C2C1(F)F)F)C3=NC=C(C=N3)CCCCCOCCCCC | 1,8,8-trifluoro-7-nonyl-3-[5-(5-pentoxypentyl)pyrimidin-2-yl]-6,7-dihydro-5H-isoquinoline | 1,8,8-trifluoro-7-nonyl-3-{5-[5-(pentyloxy)pentyl]pyrimidin-2-yl}-5,6,7,8-tetrahydroisoquinoline | null | null | null |
InChI=1S/C20H19Cl2F3N6O/c1-10-17(11(2)30(4)19(32)12-5-13(21)7-14(22)6-12)31(29-18(10)26-3)16-8-15(20(23,24)25)27-9-28-16/h5-9,11H,1-4H3,(H,26,29) | BRWYKJWWAYWCGB-UHFFFAOYSA-N | CNC1=NN(C(C(C)N(C)C(=O)C2=CC(Cl)=CC(Cl)=C2)=C1C)C1=NC=NC(=C1)C(F)(F)F | C20H19Cl2F3N6O | null | null | 3,5-dichloro-N-methyl-N-{1-[4-methyl-3-(methylamino)-1-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-5-yl]ethyl}benzamide | null | null | null |
InChI=1S/C64H73BN2/c1-37-27-55-57-56(28-37)67(52-33-49-44(29-38(52)2)62(11,12)36-63(49,13)14)54-35-48-46(59(5,6)24-26-61(48,9)10)32-51(54)65(57)50-31-45-47(60(7,8)25-23-58(45,3)4)34-53(50)66(55)39-21-22-41-40-19-17-18-20-42(40)64(15,16)43(41)30-39/h17-22,27-35H,23-26,36H2,1-16H3 | BRXDYORNIKZYDM-UHFFFAOYSA-N | B12C3=CC4=C(C=C3N(C5=C1C(=CC(=C5)C)N(C6=CC7=C(C=C26)C(CCC7(C)C)(C)C)C8=CC9=C(C=C8C)C(CC9(C)C)(C)C)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C)C(CCC4(C)C)(C)C | C64H73BN2 | B12C3=CC4=C(C=C3N(C5=C1C(=CC(=C5)C)N(C6=CC7=C(C=C26)C(CCC7(C)C)(C)C)C8=CC9=C(C=C8C)C(CC9(C)C)(C)C)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C)C(CCC4(C)C)(C)C | 12-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene | 12-(9,9-dimethyl-9H-fluoren-2-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(1,1,3,3,6-pentamethyl-2,3-dihydro-1H-inden-5-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁹,²⁸.0²¹,²⁶]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene | null | null | null |
InChI=1S/C8H15BrOS/c9-7-1-3-8(4-2-7)11-6-5-10/h7-8,10H,1-6H2 | BRXHNNACTXOMDO-UHFFFAOYSA-N | OCCSC1CCC(Br)CC1 | C8H15BrOS | null | null | 2-[(4-bromocyclohexyl)sulfanyl]ethan-1-ol | null | null | null |
InChI=1S/C31H41N3O5/c35-29(33-39-30-15-6-7-20-37-30)14-3-1-2-10-24(31(36)32-25-18-19-34(21-25)26-16-17-26)22-38-28-13-8-11-23-9-4-5-12-27(23)28/h4-5,8-13,25-26,30H,1-3,6-7,14-22H2,(H,32,36)(H,33,35)/b24-10+ | BRXIXELIQBMVHJ-YSURURNPSA-N | C1CCOC(C1)ONC(=O)CCCC/C=C(\COC2=CC=CC3=CC=CC=C32)/C(=O)NC4CCN(C4)C5CC5 | C31H41N3O5 | C1CCOC(C1)ONC(=O)CCCCC=C(COC2=CC=CC3=CC=CC=C32)C(=O)NC4CCN(C4)C5CC5 | (E)-N-(1-cyclopropylpyrrolidin-3-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide | (2E)-N-(1-cyclopropylpyrrolidin-3-yl)-2-[(naphthalen-1-yloxy)methyl]-N'-(oxan-2-yloxy)oct-2-enediamide | null | {"ca":1,"ep":2,"jp":2,"us":2} | null |
InChI=1S/C22H25N3O8S/c1-12(26)29-11-17-18(31-13(2)27)19(32-14(3)28)22(33-17)25-9-16(20(23)34)21(24-25)30-10-15-7-5-4-6-8-15/h4-9,17-19,22H,10-11H2,1-3H3,(H2,23,34)/t17-,18-,19-,22-/m1/s1 | BRXJWNBGZLECET-JPAWQOSXSA-N | CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=C(C(N)=S)C(OCC2=CC=CC=C2)=N1 | C22H25N3O8S | null | null | [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[3-(benzyloxy)-4-carbamothioyl-1H-pyrazol-1-yl]oxolan-2-yl]methyl acetate | null | null | null |
InChI=1S/C32H33FN6O4/c1-34-28(40)17-37-15-24(14-35-37)20-5-8-26-22(12-20)10-11-32(26)30(42)39(31(43)36-32)18-29(41)38-16-23-4-7-25(33)13-21(23)6-9-27(38)19-2-3-19/h4-5,7-8,12-15,19,27H,2-3,6,9-11,16-18H2,1H3,(H,34,40)(H,36,43)/t27-,32?/m0/s1 | BRXNDTFIFXUFFI-BSXJZHEVSA-N | CNC(=O)CN1C=C(C=N1)C2=CC3=C(C=C2)C4(CC3)C(=O)N(C(=O)N4)CC(=O)N5CC6=C(CC[C@H]5C7CC7)C=C(C=C6)F | C32H33FN6O4 | CNC(=O)CN1C=C(C=N1)C2=CC3=C(C=C2)C4(CC3)C(=O)N(C(=O)N4)CC(=O)N5CC6=C(CCC5C7CC7)C=C(C=C6)F | 2-[4-[1'-[2-[(3S)-3-cyclopropyl-7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide | 2-[4-(1-{2-[(3S)-3-cyclopropyl-7-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl]-2-oxoethyl}-2,5-dioxo-2',3'-dihydrospiro[imidazolidine-4,1'-inden]-5'-yl)-1H-pyrazol-1-yl]-N-methylacetamide | null | null | null |
InChI=1S/C13H13IN2O3S/c1-18-7-9(13(17)19-2)11-12(20-3)16-6-8(14)4-5-10(16)15-11/h4-7H,1-3H3 | BRXPENBEXQWLKH-UHFFFAOYSA-N | COC=C(C(=O)OC)C1=C(SC)N2C=C(I)C=CC2=N1 | C13H13IN2O3S | null | null | methyl 2-[6-iodo-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C46H76N12O14/c1-24(2)36(56-42(67)33(23-59)55-39(64)29(49)22-27-13-15-28(61)16-14-27)43(68)53-30(10-5-7-19-47)40(65)51-25(3)38(63)52-31(11-6-8-20-48)41(66)57-37(26(4)60)44(69)54-32(17-18-35(50)62)45(70)58-21-9-12-34(58)46(71)72/h13-16,24-26,29-34,36-37,59-61H,5-12,17-23,47-49H2,1-4H3,(H2,50,62)(H,51,65)(H,52,63... | BRXQRCCFHMWKQM-CKDIYXRHSA-N | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O | C46H76N12O14 | null | null | (2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-methylbutanamido]hexanamido]propanamido]hexanamido]-3-hydroxybutanamido]-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C18H15Cl2N5/c1-11-5-4-8-24(11)18-15(13-6-2-3-7-14(13)19)16(20)23-17-12(9-21)10-22-25(17)18/h2-3,6-7,10-11H,4-5,8H2,1H3 | BRXRVFKLKNCAIR-UHFFFAOYSA-N | CC1CCCN1C1=C(C(Cl)=NC2=C(C=NN12)C#N)C1=C(Cl)C=CC=C1 | C18H15Cl2N5 | null | null | 5-chloro-6-(2-chlorophenyl)-7-(2-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | null | null | null |
InChI=1S/C20H15ClFN5O4/c1-11-8-17(13(21)9-16(11)26-18(28)6-7-19(26)29)31-10-12-14(22)4-3-5-15(12)27-20(30)25(2)23-24-27/h3-9H,10H2,1-2H3 | BRXURQUFKKGWKP-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(N3C(=O)C=CC3=O)C(C)=C2)C(F)=CC=C1 | C20H15ClFN5O4 | null | null | 1-(5-chloro-4-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione | null | null | null |
InChI=1S/C39H28N2O/c1-39(2)31-18-11-17-29(35(31)37-36(39)30-16-9-10-19-34(30)42-37)33-24-32(40-38(41-33)28-14-7-4-8-15-28)27-22-20-26(21-23-27)25-12-5-3-6-13-25/h3-24H,1-2H3 | BRXWJVKHGWEQKH-UHFFFAOYSA-N | CC1(C)C2=CC=CC(=C2C2=C1C1=CC=CC=C1O2)C1=NC(=NC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C39H28N2O | null | null | 4-{[1,1'-biphenyl]-4-yl}-6-{16,16-dimethyl-8-oxatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(9),2,4,6,10,12,14-heptaen-11-yl}-2-phenylpyrimidine | null | null | null |
InChI=1S/C20H14Cl2F3N3O4/c1-17(9-19(17,21)22)8-18(30)14-11(12(5-26)15(29)32-18)3-2-4-13(14)31-16-27-6-10(7-28-16)20(23,24)25/h2-4,6-7,12,30H,8-9H2,1H3 | BRYCZFYMDNHQAZ-UHFFFAOYSA-N | CC1(CC2(O)OC(=O)C(C#N)C3=CC=CC(OC4=NC=C(C=N4)C(F)(F)F)=C23)CC1(Cl)Cl | C20H14Cl2F3N3O4 | null | null | 1-[(2,2-dichloro-1-methylcyclopropyl)methyl]-1-hydroxy-3-oxo-8-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-4-carbonitrile | null | null | null |
InChI=1S/C74H125N27O19S3/c1-39(2)31-47-65(114)90-44(12-7-24-85-73(80)81)63(112)94-50(67(116)88-43(59(77)108)17-19-58(106)107)34-122-29-21-56(104)98-36-97-37-99(38-98)57(105)22-30-123-35-51(96-61(110)42(75)11-6-23-84-72(78)79)71(120)101-27-10-14-52(101)68(117)91-45(13-8-25-86-74(82)83)62(111)93-48(32-40(3)4)70(119)100-2... | BRYLEPSQLZTVGO-JUNIVEESSA-N | [H][C@@]12CCCN1C(=O)[C@H](CSCCC(=O)N1CN3CN(C1)C(=O)CCSC[C@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N | C74H125N27O19S3 | null | null | (4S)-4-{[(9R,15S,18S,21S,27S,30R,33S,36S,39S,42S,45R)-9-[(2S)-2-amino-5-carbamimidamidopentanamido]-18,42-bis(3-carbamimidamidopropyl)-36-(2-carbamoylethyl)-33-methyl-21,39-bis(2-methylpropyl)-4,10,16,19,22,28,31,34,37,40,43,50,53-tridecaoxo-7,47,56-trithia-1,3,11,17,20,23,29,32,35,38,41,44,51-tridecaazapentacyclo[28.2... | null | null | null |
InChI=1S/C47H50N2O6/c1-32(2)37-19-11-20-38(28-37)36-24-22-34(23-25-36)27-40(45(51)48-44-41-21-10-9-18-39(41)30-43(44)50)29-42(46(52)53)49(26-12-17-33-13-5-3-6-14-33)47(54)55-31-35-15-7-4-8-16-35/h3-11,13-16,18-25,28,32,40,42-44,50H,12,17,26-27,29-31H2,1-2H3,(H,48,51)(H,52,53)/t40-,42+,43-,44+/m1/s1 | BRYPXRSKPZJNBN-HPSXNYODSA-N | CC(C)C1=CC=CC(=C1)C1=CC=C(C[C@H](C[C@H](N(CCCC2=CC=CC=C2)C(=O)OCC2=CC=CC=C2)C(O)=O)C(=O)N[C@@H]2[C@H](O)CC3=CC=CC=C23)C=C1 | C47H50N2O6 | null | null | (2S,4R)-2-{[(benzyloxy)carbonyl](3-phenylpropyl)amino}-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[3'-(propan-2-yl)-[1,1'-biphenyl]-4-yl]pentanoic acid | null | null | null |
InChI=1S/C23H29N5O3/c29-22(26-31)20-7-11-27(15-17-2-1-8-25-14-17)16-21(20)23(30)28-12-5-19(6-13-28)18-3-9-24-10-4-18/h1-4,8-10,14,19-21,31H,5-7,11-13,15-16H2,(H,26,29)/t20-,21-/m0/s1 | BRYQVMNLKQRXRT-SFTDATJTSA-N | ONC(=O)[C@H]1CCN(CC2=CN=CC=C2)C[C@@H]1C(=O)N1CCC(CC1)C1=CC=NC=C1 | C23H29N5O3 | null | null | (3R,4S)-N-hydroxy-1-[(pyridin-3-yl)methyl]-3-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidine-4-carboxamide | null | null | null |
InChI=1S/C25H27N7O2/c1-30(2)25-28-24(32(29-25)19-9-7-17-11-12-26-21(17)15-19)22(33)14-18-8-10-20(16-27-18)31-13-5-3-4-6-23(31)34/h7-12,15-16,26H,3-6,13-14H2,1-2H3 | BRYWMNQQBLUYOH-UHFFFAOYSA-N | CN(C)C1=NN(C(=N1)C(=O)CC1=CC=C(C=N1)N1CCCCCC1=O)C1=CC=C2C=CNC2=C1 | C25H27N7O2 | null | null | 1-(6-{2-[3-(dimethylamino)-1-(1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)azepan-2-one | null | null | null |
InChI=1S/C76H60Br2N8.2Zn/c1-37-29-41(5)65(42(6)30-37)69-49-13-17-57(79-49)73(58-18-14-50(80-58)70(66-43(7)31-38(2)32-44(66)8)54-22-26-62(84-54)75(77)61-25-21-53(69)83-61)74-59-19-15-51(81-59)71(67-45(9)33-39(3)34-46(67)10)55-23-27-63(85-55)76(78)64-28-24-56(86-64)72(52-16-20-60(74)82-52)68-47(11)35-40(4)36-48(68)12;;/h... | BRZAERWPEUUSNM-PSTVSYSOSA-N | CC1=CC(C)=C(C(C)=C1)C1=C2C=CC3=[N]2[Zn++]24[N-]5C(=CC=C15)C(Br)=C1C=CC(C(=C5C=CC([N-]25)=C3C2=C3C=CC5=C(C6=[N]7C(C=C6)=C(Br)C6=CC=C8[N-]6[Zn++]7([N-]35)[N]3=C2C=CC3=C8C2=C(C)C=C(C)C=C2C)C2=C(C)C=C(C)C=C2C)C2=C(C)C=C(C)C=C2C)=[N]41 | C76H60Br2N8Zn2 | null | null | null | null | null | null |
InChI=1S/C33H38N6O4S/c1-4-24(2)31(36-32(40)18-29-19-34-23-38(29)21-26-10-14-28(15-11-26)39(41)42)22-37(20-25-8-6-5-7-9-25)33(44)35-27-12-16-30(43-3)17-13-27/h5-17,19,23-24,31H,4,18,20-22H2,1-3H3,(H,35,44)(H,36,40)/t24-,31+/m0/s1 | BRZDUHRTFQFCGQ-QXNWPYRLSA-N | CC[C@H](C)[C@@H](CN(CC1=CC=CC=C1)C(=S)NC1=CC=C(OC)C=C1)NC(=O)CC1=CN=CN1CC1=CC=C(C=C1)[N](=O)=O | C33H38N6O4S | CCC(C)C(CN(CC1=CC=CC=C1)C(=S)NC1=CC=C(OC)C=C1)NC(=O)CC1=CN=CN1CC1=CC=C(C=C1)N(=O)=O | N-[(2S,3S)-1-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide | N-[(2S,3S)-1-{benzyl[(4-methoxyphenyl)carbamothioyl]amino}-3-methylpentan-2-yl]-2-{1-[(4-nitrophenyl)methyl]-1H-imidazol-5-yl}acetamide | null | null | null |
InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-10H,3-4,11-17H2,1-2H3/b6-5+,8-7+,10-9+ | BRZFQXDLWKVLBY-SUTYWZMXSA-N | CCC\C=C\C=C\C=C\CCCCCCCOC(C)=O | C18H30O2 | CCCC=CC=CC=CCCCCCCCOC(C)=O | null | (8E,10E,12E)-hexadeca-8,10,12-trien-1-yl acetate | null | null | null |
InChI=1S/C15H15NO2/c17-15-11-13(16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,11H,7-10H2 | BRZQGJQEEMGWLF-UHFFFAOYSA-N | O=C1C=C(C=CC2=CC=CC=C12)N1CCOCC1 | C15H15NO2 | null | null | 7-(morpholin-4-yl)-5H-benzo[7]annulen-5-one | null | null | null |
InChI=1S/C19H19BrF2N6O3S/c1-4-32(30,31)13-5-6-15(26-8-14(20)23-10-26)24-17(13)28-18(29)12-7-11(16(21)22)25-27(12)9-19(28,2)3/h5-8,10,16H,4,9H2,1-3H3 | BRZXRUQXUQDCFP-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=NC(Br)=C1)N1C(=O)C2=CC(=NN2CC1(C)C)C(F)F | C19H19BrF2N6O3S | null | null | 5-[6-(4-bromo-1H-imidazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-2-(difluoromethyl)-6,6-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one | null | null | null |
InChI=1S/C20H20F5N7O4S/c1-4-34-16(12-8-36-28-17(12)35-9-15(21)22)26-27-18(20(23,24)25)37-10-13-11(2)6-5-7-14(13)32-19(33)31(3)29-30-32/h5-8,15H,4,9-10H2,1-3H3 | BRZYJEWCEHBPQS-UHFFFAOYSA-N | CCOC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1=CON=C1OCC(F)F | C20H20F5N7O4S | null | null | ethyl 3-(2,2-difluoroethoxy)-N-[2,2,2-trifluoro-1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)ethylidene]-1,2-oxazole-4-carbohydrazonate | null | null | null |
InChI=1S/C23H28N2O4S/c1-6-15(7-2)25-13-19(22(26)24-12-16-9-8-14(3)30-16)17-10-20(28-4)21(29-5)11-18(17)23(25)27/h8-11,13,15H,6-7,12H2,1-5H3,(H,24,26) | BSAAOPMHCXYQBC-UHFFFAOYSA-N | CCC(CC)N1C=C(C(=O)NCC2=CC=C(C)S2)C2=CC(OC)=C(OC)C=C2C1=O | C23H28N2O4S | CCC(CC)N1C=C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NCC3=CC=C(S3)C | 6,7-dimethoxy-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide | 6,7-dimethoxy-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-2-(pentan-3-yl)-1,2-dihydroisoquinoline-4-carboxamide | {"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0000138","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0003481","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002054","... | {"cn":1,"jp":1,"us":1} | null |
InChI=1S/C26H27NO2/c1-20(28)21-14-16-22(17-15-21)29-19-9-3-2-8-18-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-17H,2-3,8-9,18-19H2,1H3 | BSAIAYYPQBFFTF-UHFFFAOYSA-N | CC(=O)C1=CC=C(OCCCCCCN2C3=CC=CC=C3C3=CC=CC=C23)C=C1 | C26H27NO2 | null | null | 1-(4-{[6-(9H-carbazol-9-yl)hexyl]oxy}phenyl)ethan-1-one | null | null | null |
InChI=1S/C19H19NOS/c1-11-9-12(2)17(13(3)10-11)20-14(4)19-18(21)15-7-5-6-8-16(15)22-19/h5-10,20H,1-4H3/b19-14+ | BSAJFYDWQXOFGX-XMHGGMMESA-N | C\C(NC1=C(C)C=C(C)C=C1C)=C1/SC2=CC=CC=C2C1=O | C19H19NOS | CC(NC1=C(C)C=C(C)C=C1C)=C1SC2=CC=CC=C2C1=O | null | (2E)-2-{1-[(2,4,6-trimethylphenyl)amino]ethylidene}-2,3-dihydro-1-benzothiophen-3-one | null | null | null |
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