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/C36H31Cl2N9O5/c1-34(16-20-2-4-21(17-39)5-3-20)32(52)46(25-14-23(37)13-24(38)15-25)33-43-18-26(47(33)34)30(50)44-36(9-10-36)31(51)45-35(7-8-35)27-12-22(6-11-41-27)29(49)42-19-28(40)48/h2-6,11-15,18H,7-10,16,19H2,1H3,(H2,40,48)(H,42,49)(H,44,50)(H,45,51)/t34-/m1/s1 | BHMJYOHFLYXOLH-UUWRZZSWSA-N | C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NC=CC(=C5)C(=O)NCC(=O)N)C6=CC(=CC(=C6)Cl)Cl)CC7=CC=C(C=C7)C#N | C36H31Cl2N9O5 | CC1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NC=CC(=C5)C(=O)NCC(=O)N)C6=CC(=CC(=C6)Cl)Cl)CC7=CC=C(C=C7)C#N | (5R)-N-[1-[[1-[4-[(2-amino-2-oxoethyl)carbamoyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide | (3R)-N-{1-[(1-{4-[(carbamoylmethyl)carbamoyl]pyridin-2-yl}cyclopropyl)carbamoyl]cyclopropyl}-3-[(4-cyanophenyl)methyl]-1-(3,5-dichlorophenyl)-3-methyl-2-oxo-1H,2H,3H-[1,3]diazolo[1,2-a]imidazole-5-carboxamide | {"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0001322","CHEMONTID:0001530","CHEMONTID:0002564","CHEMONTID:0004817","CHEMONTID:0002529","CHEMONTID:0002524","CHEMONTID:0001030","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0002452","CHEMONTID:000166... | null | null |
InChI=1S/C9H9NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,10H,1H3 | BHMLTIAYKIBGRK-UHFFFAOYSA-N | CC(=N)C(=O)C1=CC=CC=C1 | C9H9NO | CC(=N)C(=O)C1=CC=CC=C1 | 2-imino-1-phenylpropan-1-one | 2-imino-1-phenylpropan-1-one | {"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0001673","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002811","substituents":["Phe... | {"jp":1} | null |
InChI=1S/C30H32N2O6/c1-5-29(33)37-25-14-12-21(16-27(25)35-7-3)19-31-23-10-9-11-24(18-23)32-20-22-13-15-26(38-30(34)6-2)28(17-22)36-8-4/h9-20H,5-8H2,1-4H3 | BHMLVJAJIFTUKV-UHFFFAOYSA-N | CCOC1=C(OC(=O)CC)C=CC(C=NC2=CC(=CC=C2)N=CC2=CC(OCC)=C(OC(=O)CC)C=C2)=C1 | C30H32N2O6 | null | null | 2-ethoxy-4-({[3-({[3-ethoxy-4-(propanoyloxy)phenyl]methylidene}amino)phenyl]imino}methyl)phenyl propanoate | null | null | null |
InChI=1S/C12H14O7/c1-6(13)18-9-7-4-5-8(19-7)12(9,10(14)16-2)11(15)17-3/h4-5,7-9H,1-3H3/t7-,8+,9+/m0/s1 | BHMQFHFSTRZJBD-PQCSWJAFSA-N | [H][C@]12O[C@]([H])(C=C1)C([C@@H]2OC(C)=O)(C(=O)OC)C(=O)OC | C12H14O7 | [H]C12OC([H])(C=C1)C(C2OC(C)=O)(C(=O)OC)C(=O)OC | null | 2,2-dimethyl (1R,3S,4S)-3-(acetyloxy)-7-oxabicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate | null | null | null |
InChI=1S/C10H21NO5/c1-10(2,3)16-9(13)11-5-8(12)6-15-7-14-4/h8,12H,5-7H2,1-4H3,(H,11,13)/t8-/m0/s1 | BHMQKTZIFXVIKS-QMMMGPOBSA-N | COCOC[C@@H](O)CNC(=O)OC(C)(C)C | C10H21NO5 | CC(C)(C)OC(=O)NCC(COCOC)O | tert-butyl N-[(2S)-2-hydroxy-3-(methoxymethoxy)propyl]carbamate | tert-butyl N-[(2S)-2-hydroxy-3-(methoxymethoxy)propyl]carbamate | null | null | null |
InChI=1S/C96H179N29O28/c1-7-56(6)78(95(151)118-67(36-38-75(131)132)89(145)121-70(51-126)92(148)120-69(49-76(133)134)91(147)124-77(55(4)5)96(152)153)125-94(150)72(53-128)123-93(149)71(52-127)122-90(146)68(48-54(2)3)119-87(143)65(34-16-25-47-105)115-84(140)62(31-13-22-44-102)112-82(138)60(29-11-20-42-100)113-85(141)63(32... | BHMSRONHPIPWIM-INEIYTNYSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O... | C96H179N29O28 | null | null | (4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]hexanamido]hexanamido]hexanamido]hexanamido]-4-carbamoylbutanamido]hexanamido]hexanamido]hexanami... | null | null | null |
InChI=1S/C24H22Cl2O6/c25-15-8-16(26)10-18(9-15)30-13-17(27)6-7-19-20-11-23(28)31-22(20)12-21(19)32-24(29)14-4-2-1-3-5-14/h1-10,17,19-22,27H,11-13H2/b7-6+/t17-,19-,20-,21-,22+/m1/s1 | BHMSZWSYLNKYMQ-PCSBEISGSA-N | [H][C@]12C[C@@H](OC(=O)C3=CC=CC=C3)[C@H](\C=C\[C@@H](O)COC3=CC(Cl)=CC(Cl)=C3)[C@@]1([H])CC(=O)O2 | C24H22Cl2O6 | [H]C12CC(OC(=O)C3=CC=CC=C3)C(C=CC(O)COC3=CC(Cl)=CC(Cl)=C3)C1([H])CC(=O)O2 | null | (3aR,4R,5R,6aS)-4-[(1E,3R)-4-(3,5-dichlorophenoxy)-3-hydroxybut-1-en-1-yl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl benzoate | null | null | null |
InChI=1S/C14H11BrF3N5O4S/c1-21(2)28(25,26)8-3-4-9(15)19-12(8)22-6-5-10-20-11(27-14(16,17)18)7-23(10)13(22)24/h3-7H,1-2H3 | BHMUAONTNPHAJH-UHFFFAOYSA-N | CN(C)[S](=O)(=O)C1=C(N=C(Br)C=C1)N1C=CC2=NC(OC(F)(F)F)=CN2C1=O | C14H11BrF3N5O4S | null | null | 6-bromo-N,N-dimethyl-2-[5-oxo-2-(trifluoromethoxy)-5H,6H-imidazo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C15H15BrN2O4/c1-8-5-9(2)11(14(18-21-4)15(19)20-3)6-10(8)12-7-13(16)17-22-12/h5-7H,1-4H3 | BHMXRKQLCFIRKY-UHFFFAOYSA-N | CON=C(C(=O)OC)C1=CC(C2=CC(Br)=NO2)=C(C)C=C1C | C15H15BrN2O4 | null | null | methyl 2-[5-(3-bromo-1,2-oxazol-5-yl)-2,4-dimethylphenyl]-2-(methoxyimino)acetate | null | null | null |
InChI=1S/C24H18N6O2S/c31-17-12-10-15(11-13-17)14-20(21-27-24(33)30-29-21)32-22-18-8-4-5-9-19(18)26-23(28-22)25-16-6-2-1-3-7-16/h1-14,31H,(H,25,26,28)(H2,27,29,30,33) | BHMYJVUJRBEHMT-UHFFFAOYSA-N | OC1=CC=C(C=C(OC2=NC(NC3=CC=CC=C3)=NC3=C2C=CC=C3)C2=NNC(=S)N2)C=C1 | C24H18N6O2S | OC1=CC=C(C=C(OC2=NC(NC3=CC=CC=C3)=NC3=C2C=CC=C3)C2=NNC(=S)N2)C=C1 | null | 3-[2-(4-hydroxyphenyl)-1-{[2-(phenylamino)quinazolin-4-yl]oxy}ethenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione | null | null | null |
InChI=1S/C24H20IN3O4/c1-3-21-17(14-27-32-21)22(29)18-13-26-23(15-9-11-16(12-10-15)31-4-2)28(24(18)30)20-8-6-5-7-19(20)25/h5-14H,3-4H2,1-2H3 | BHNLPTJEYLJWMR-UHFFFAOYSA-N | CCOC1=CC=C(C=C1)C1=NC=C(C(=O)C2=C(CC)ON=C2)C(=O)N1C1=C(I)C=CC=C1 | C24H20IN3O4 | null | null | 2-(4-ethoxyphenyl)-5-(5-ethyl-1,2-oxazole-4-carbonyl)-3-(2-iodophenyl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C7H13Cl3/c1-2-3-7(4-8,5-9)6-10/h2-6H2,1H3 | BHNNLXFFQXPBFI-UHFFFAOYSA-N | CCCC(CCl)(CCl)CCl | C7H13Cl3 | CCCC(CCl)(CCl)CCl | 1-chloro-2,2-bis(chloromethyl)pentane | 1-chloro-2,2-bis(chloromethyl)pentane | null | null | null |
InChI=1S/C21H18Cl2N4OS/c1-29-21-25-18-15(14-8-7-13(22)10-16(14)23)11-24-26-20(18)27(21)19(12-4-2-5-12)17-6-3-9-28-17/h3,6-12,19H,2,4-5H2,1H3 | BHNPBZPRIOAFTP-UHFFFAOYSA-N | CSC1=NC2=C(C=NN=C2N1C(C1CCC1)C1=CC=CO1)C1=C(Cl)C=C(Cl)C=C1 | C21H18Cl2N4OS | CSC1=NC2=C(C=NN=C2N1C(C1CCC1)C1=CC=CO1)C1=C(Cl)C=C(Cl)C=C1 | null | 7-[cyclobutyl(furan-2-yl)methyl]-4-(2,4-dichlorophenyl)-6-(methylsulfanyl)-7H-imidazo[4,5-c]pyridazine | null | null | null |
InChI=1S/C22H18BrF3N6O2/c1-12-7-13(2)20(17(23)8-12)18-9-14(10-27-28-18)34-11-15-16(22(24,25)26)5-4-6-19(15)32-21(33)31(3)29-30-32/h4-10H,11H2,1-3H3 | BHNSYCCZLJCMKG-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CN=NC(=C2)C2=C(Br)C=C(C)C=C2C)C(=CC=C1)C(F)(F)F | C22H18BrF3N6O2 | null | null | 1-[2-({[6-(2-bromo-4,6-dimethylphenyl)pyridazin-4-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C65H41N5/c1-4-18-42(19-5-1)45-23-16-25-47(38-45)63-66-64(48-26-17-24-46(39-48)43-20-6-2-7-21-43)68-65(67-63)54-35-37-58(52-31-13-12-30-51(52)54)70-57-33-15-14-32-53(57)55-40-56-61(41-60(55)70)69(49-27-8-3-9-28-49)59-36-34-44-22-10-11-29-50(44)62(56)59/h1-41H | BHNXEOPYOINCKE-UHFFFAOYSA-N | C1=CC=C(C=C1)N1C2=CC3=C(C=C2C2=C1C=CC1=CC=CC=C21)C1=CC=CC=C1N3C1=CC=C(C2=NC(=NC(=N2)C2=CC(=CC=C2)C2=CC=CC=C2)C2=CC(=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2 | C65H41N5 | C1=CC=C(C=C1)N1C2=CC3=C(C=C2C2=C1C=CC1=CC=CC=C21)C1=CC=CC=C1N3C1=CC=C(C2=NC(=NC(=N2)C2=CC(=CC=C2)C2=CC=CC=C2)C2=CC(=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2 | 16-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene | 16-{4-[4,6-bis({[1,1'-biphenyl]-3-yl})-1,3,5-triazin-2-yl]naphthalen-1-yl}-12-phenyl-12,16-diazahexacyclo[11.11.0.0²,¹¹.0³,⁸.0¹⁵,²³.0¹⁷,²²]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene | null | null | null |
InChI=1S/C21H20ClN7O3S/c1-13(2)14-6-5-7-17(29-21(30)27(3)25-26-29)15(14)12-32-18-9-11-28(24-18)19-16(22)8-10-23-20(19)33(4)31/h5-11H,1,12H2,2-4H3 | BHNYBVVKMKFRJR-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N=CC=C2Cl)[S](C)=O)C(=CC=C1)C(C)=C | C21H20ClN7O3S | null | null | 1-[2-({[1-(4-chloro-2-methanesulfinylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H24N2O.ClH/c1-5-13(2)16-15(18)12-17(3,4)11-14-9-7-6-8-10-14;/h6-10,13H,5,11-12H2,1-4H3;1H | BHOAKALMOVFIBR-UHFFFAOYSA-N | [Cl-].CCC(C)NC(=O)C[N+](C)(C)CC1=CC=CC=C1 | C15H25ClN2O | null | null | benzyl({[(butan-2-yl)carbamoyl]methyl})dimethylazanium chloride | null | null | null |
InChI=1S/C39H67N11O14S2/c1-17(2)28(35(59)45-23(15-51)32(56)48-29(18(3)4)36(60)49-30(19(5)52)37(61)43-21(39(63)64)11-13-66-6)47-31(55)22(14-27(42)54)44-33(57)24(16-65)46-34(58)25-8-7-12-50(25)38(62)20(40)9-10-26(41)53/h17-25,28-30,51-52,65H,7-16,40H2,1-6H3,(H2,41,53)(H2,42,54)(H,43,61)(H,44,57)(H,45,59)(H,46,58)(H,47,55... | BHOAYQVFJZSKEA-MUAHOQHESA-N | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(O)=O | C39H67N11O14S2 | null | null | (2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanoic acid | null | null | null |
InChI=1S/C14H10FN3OS/c1-8-4-2-6-10-11(8)17-14(20-10)18-13(19)9-5-3-7-16-12(9)15/h2-7H,1H3,(H,17,18,19) | BHOIBOFPOSPNGF-UHFFFAOYSA-N | CC1=C2N=C(NC(=O)C3=C(F)N=CC=C3)SC2=CC=C1 | C14H10FN3OS | null | null | 2-fluoro-N-(4-methyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide | null | null | null |
InChI=1S/C15H14F5N3O2S2/c1-2-27(24,25)13-10(26-12(23-13)9-3-4-9)11-21-6-8(7-22-11)5-14(16,17)15(18,19)20/h6-7,9H,2-5H2,1H3 | BHOKXMKNDUSCKW-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(SC(=N1)C1CC1)C1=NC=C(CC(F)(F)C(F)(F)F)C=N1 | C15H14F5N3O2S2 | null | null | 2-[2-cyclopropyl-4-(ethanesulfonyl)-1,3-thiazol-5-yl]-5-(2,2,3,3,3-pentafluoropropyl)pyrimidine | null | null | null |
InChI=1S/C16H17F3N2OS2/c1-3-7-24(22)14-10-20-9-11(2)15(14)21-12-5-4-6-13(8-12)23-16(17,18)19/h4-6,8-10H,3,7H2,1-2H3,(H,20,21) | BHOTZQYNHVBGEY-UHFFFAOYSA-N | CCC[S](=O)C1=CN=CC(C)=C1NC1=CC(SC(F)(F)F)=CC=C1 | C16H17F3N2OS2 | null | null | 3-methyl-5-(propane-1-sulfinyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}pyridin-4-amine | null | null | null |
InChI=1S/C24H26ClFN2O3/c25-19-5-2-6-20(22(19)26)28-24(30)21-17(11-12-27-23(21)29)10-9-15-3-1-4-18(13-15)31-14-16-7-8-16/h1-6,13,16-17,21H,7-12,14H2,(H,27,29)(H,28,30) | BHOWMWRMBPOSOV-UHFFFAOYSA-N | FC1=C(NC(=O)C2C(CCC3=CC(OCC4CC4)=CC=C3)CCNC2=O)C=CC=C1Cl | C24H26ClFN2O3 | null | null | N-(3-chloro-2-fluorophenyl)-4-{2-[3-(cyclopropylmethoxy)phenyl]ethyl}-2-oxopiperidine-3-carboxamide | null | null | null |
InChI=1S/C26H29F3N2O2/c1-25(2)14-19-12-18(17-4-3-5-20(13-17)26(27,28)29)6-7-21(19)23(25)30-24(32)33-22-15-31-10-8-16(22)9-11-31/h3-7,12-13,16,22-23H,8-11,14-15H2,1-2H3,(H,30,32)/t22-,23?/m1/s1 | BHPJMKNEKQCCCX-WTQRLHSKSA-N | CC1(CC2=C(C1NC(=O)O[C@@H]3CN4CCC3CC4)C=CC(=C2)C5=CC(=CC=C5)C(F)(F)F)C | C26H29F3N2O2 | CC1(CC2=C(C1NC(=O)OC3CN4CCC3CC4)C=CC(=C2)C5=CC(=CC=C5)C(F)(F)F)C | [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,3-dihydroinden-1-yl]carbamate | (3S)-1-azabicyclo[2.2.2]octan-3-yl N-{2,2-dimethyl-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl}carbamate | null | null | null |
InChI=1S/C20H17NO4S/c22-21(23)13-19(14-5-2-1-3-6-14)26(24,25)18-12-11-16-10-9-15-7-4-8-17(18)20(15)16/h1-8,11-12,19H,9-10,13H2 | BHPLLHOQAFWOPA-UHFFFAOYSA-N | O=[N](=O)CC(C1=CC=CC=C1)[S](=O)(=O)C1=C2C=CC=C3CCC(C=C1)=C23 | C20H17NO4S | null | null | 5-(2-nitro-1-phenylethanesulfonyl)-1,2-dihydroacenaphthylene | null | null | null |
InChI=1S/C18H18F6N2O5S/c1-4-30-10-5-13(32(3,28)29)15(25-7-10)11-8-26(2)14(6-12(11)27)31-9-17(20,21)16(19)18(22,23)24/h5-8,16H,4,9H2,1-3H3 | BHPLRMCOIANDJH-UHFFFAOYSA-N | CCOC1=CC(=C(N=C1)C1=CN(C)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O)[S](C)(=O)=O | C18H18F6N2O5S | null | null | 5-ethoxy-6'-(2,2,3,4,4,4-hexafluorobutoxy)-3-methanesulfonyl-1'-methyl-1',4'-dihydro-[2,3'-bipyridin]-4'-one | null | null | null |
InChI=1S/C27H28N4O3S.C2HF3O2/c1-3-18-7-6-9-20(15-18)25(31-22-11-12-23-19(16-22)13-14-29-26(23)28)27(32)30-17-21-8-4-5-10-24(21)35(2,33)34;3-2(4,5)1(6)7/h4-16,25,31H,3,17H2,1-2H3,(H2,28,29)(H,30,32);(H,6,7) | BHPMRHXDBUDIIF-UHFFFAOYSA-N | OC(=O)C(F)(F)F.CCC1=CC=CC(=C1)C(NC1=CC2=C(C=C1)C(N)=NC=C2)C(=O)NCC1=C(C=CC=C1)[S](C)(=O)=O | C29H29F3N4O5S | CCC1=CC(=CC=C1)C(C(=O)NCC2=CC=CC=C2S(=O)(=O)C)NC3=CC4=C(C=C3)C(=NC=C4)N.C(=O)(C(F)(F)F)O | 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid | 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethylphenyl)-N-[(2-methanesulfonylphenyl)methyl]acetamide; trifluoroacetic acid | null | {"ep":1,"us":1,"wo":2} | null |
InChI=1S/C31H36ClN3O4S2/c1-3-5-8-13-25-19-26(31(40-25)41(38,39)34-30(37)24-11-9-7-10-12-24)23-17-15-22(16-18-23)20-35-27(21-36)29(32)33-28(35)14-6-4-2/h7,9-12,15-19,36H,3-6,8,13-14,20-21H2,1-2H3,(H,34,37) | BHPPVNBBAUGVLS-UHFFFAOYSA-N | CCCCCC1=CC(=C(S1)[S](=O)(=O)NC(=O)C1=CC=CC=C1)C1=CC=C(CN2C(CCCC)=NC(Cl)=C2CO)C=C1 | C31H36ClN3O4S2 | null | null | N-{[3-(4-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)-5-pentylthiophen-2-yl]sulfonyl}benzamide | null | null | null |
InChI=1S/C36H34F5N7O/c1-2-19-22(37)9-8-20-26(19)21(16-23(42)28(20)38)30-29(39)31-27-24(43-30)6-3-7-25-36(41)13-12-35(40,46-36)17-48(25)32(27)45-33(44-31)49-18-34-10-4-14-47(34)15-5-11-34/h1,8-9,16,25,46H,3-7,10-15,17-18,42H2/t25-,35-,36+/m1/s1 | BHPVEKJOQFNLEE-NLPVGWCVSA-N | C#CC1=C(C=CC2=C1C(=CC(=C2F)N)C3=NC4=C5C(=C3F)N=C(N=C5N6C[C@]7(CC[C@@]([C@H]6CCC4)(N7)F)F)OCC89CCCN8CCC9)F | C36H34F5N7O | C#CC1=C(C=CC2=C1C(=CC(=C2F)N)C3=NC4=C5C(=C3F)N=C(N=C5N6CC7(CCC(C6CCC4)(N7)F)F)OCC89CCCN8CCC9)F | 5-ethynyl-1,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine | 5-ethynyl-1,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[(hexahydro-1H-pyrrolizin-7a-yl)methoxy]-2,13,17,19,21-pentaazapentacyclo[10.7.1.1⁴,⁷.0²,⁸.0¹⁶,²⁰]henicosa-1(20),12,14,16,18-pentaen-14-yl]naphthalen-2-amine | null | null | null |
InChI=1S/C34H17IO2S/c35-33-27-17-29-18(12-13-36-29)14-23(27)24-16-30-25(19-6-1-3-10-28(19)37-30)15-26(24)32(33)22-9-5-8-21-20-7-2-4-11-31(20)38-34(21)22/h1-17H | BHPWGIFUKPUXAI-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=CC4=C(C(=C5C=C6C(=CC5=C4C=C3O2)C=CO6)I)C7=CC=CC8=C7SC9=CC=CC=C89 | C34H17IO2S | C1=CC=C2C(=C1)C3=CC4=C(C(=C5C=C6C(=CC5=C4C=C3O2)C=CO6)I)C7=CC=CC8=C7SC9=CC=CC=C89 | 12-dibenzothiophen-4-yl-11-iodo-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene | 11-iodo-12-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-7,22-dioxahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁶,²¹]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene | null | {"us":2} | null |
InChI=1S/C20H16F4N2O3/c21-13-7-10-16-17(11-13)26(27)18(19(25-16)28-14-3-1-2-4-14)12-5-8-15(9-6-12)29-20(22,23)24/h5-11,14H,1-4H2 | BHQAEDCPAYZPJB-UHFFFAOYSA-N | C1CCC(C1)OC2=NC3=C(C=C(C=C3)F)[N+](=C2C4=CC=C(C=C4)OC(F)(F)F)[O-] | C20H16F4N2O3 | C1CCC(C1)OC2=NC3=C(C=C(C=C3)F)[N+](=C2C4=CC=C(C=C4)OC(F)(F)F)[O-] | 3-cyclopentyloxy-7-fluoro-1-oxido-2-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium | 3-(cyclopentyloxy)-7-fluoro-2-[4-(trifluoromethoxy)phenyl]-1λ⁵-quinoxalin-1-one | null | null | null |
InChI=1S/C20H16F8N4O3S/c1-3-31(16(33)12-10-29-7-5-13(12)18(21,22)20(26,27)28)15-17(36(34,35)4-2)32-8-6-11(19(23,24)25)9-14(32)30-15/h5-10H,3-4H2,1-2H3 | BHQBJEQTLYBZFN-UHFFFAOYSA-N | CCN(C(=O)C1=CN=CC=C1C(F)(F)C(F)(F)F)C1=C(N2C=CC(=CC2=N1)C(F)(F)F)[S](=O)(=O)CC | C20H16F8N4O3S | null | null | N-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-ethyl-4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxamide | null | null | null |
InChI=1S/C15H11BrF3NO/c16-11-6-4-10(5-7-11)12(15(17,18)19)9-14(21)13-3-1-2-8-20-13/h1-8,12H,9H2/t12-/m1/s1 | BHQJHYLVGSMNSQ-GFCCVEGCSA-N | FC(F)(F)[C@H](CC(=O)C1=CC=CC=N1)C1=CC=C(Br)C=C1 | C15H11BrF3NO | null | null | (3R)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(pyridin-2-yl)butan-1-one | null | null | null |
InChI=1S/C32H37Cl2FN2O5S/c1-5-6-7-8-13-41-14-12-28(42-19(2)3)23-11-9-10-22(29(23)35)27-18-43-32(36-27)37-30(38)21-16-25(33)24(26(34)17-21)15-20(4)31(39)40/h9-11,15-19,28H,5-8,12-14H2,1-4H3,(H,39,40)(H,36,37,38)/b20-15+ | BHQKKHDNWSBUNZ-HMMYKYKNSA-N | CCCCCCOCCC(OC(C)C)C1=CC=CC(C2=CSC(NC(=O)C3=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C3)=N2)=C1F | C32H37Cl2FN2O5S | null | null | (2E)-3-{2,6-dichloro-4-[(4-{2-fluoro-3-[3-(hexyloxy)-1-(propan-2-yloxy)propyl]phenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid | null | null | null |
InChI=1S/C24H40N6O13/c1-11(31)19(30-22(40)15(10-18(36)37)29-20(38)12(26)5-7-16(32)33)23(41)27-13(6-8-17(34)35)21(39)28-14(24(42)43)4-2-3-9-25/h11-15,19,31H,2-10,25-26H2,1H3,(H,27,41)(H,28,39)(H,29,38)(H,30,40)(H,32,33)(H,34,35)(H,36,37)(H,42,43)/t11-,12+,13+,14+,15+,19+/m1/s1 | BHQMWAWXIMQYFM-PGJJJXGXSA-N | C[C@@H](O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O | C24H40N6O13 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-4-carboxybutanamido]hexanoic acid | null | null | null |
InChI=1S/C22H24FN5O3/c1-13-15(6-5-7-17(13)28-18(10-11-24-28)22(30)31-4)12-27(16-8-9-16)21(29)19-14(2)25-26(3)20(19)23/h5-7,10-11,16H,8-9,12H2,1-4H3 | BHQQGCOPMNIMCB-UHFFFAOYSA-N | COC(=O)C1=CC=NN1C1=C(C)C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C)=CC=C1 | C22H24FN5O3 | null | null | methyl 1-(3-{[N-cyclopropyl-1-(5-fluoro-1,3-dimethyl-1H-pyrazol-4-yl)formamido]methyl}-2-methylphenyl)-1H-pyrazole-5-carboxylate | null | null | null |
InChI=1S/C21H26ClN3OS/c1-5-6-9-26-21-8-7-17(12-18(21)22)13-27-24-25-16(4)23-19-10-14(2)15(3)11-20(19)25/h7-8,10-12,24H,5-6,9,13H2,1-4H3 | BHQSTVLZLVBGEZ-UHFFFAOYSA-N | CCCCOC1=C(Cl)C=C(CSNN2C(C)=NC3=CC(C)=C(C)C=C23)C=C1 | C21H26ClN3OS | null | null | N-{[(4-butoxy-3-chlorophenyl)methyl]sulfanyl}-2,5,6-trimethyl-1H-1,3-benzodiazol-1-amine | null | null | null |
InChI=1S/C34H28N4O5/c39-29(36-27-14-6-10-24-11-7-19-35-31(24)27)20-23(16-15-22-8-2-1-3-9-22)21-37-30(40)18-17-28(34(37)43)38-32(41)25-12-4-5-13-26(25)33(38)42/h1-16,19,23,28H,17-18,20-21H2,(H,36,39)/b16-15+/t23-,28+/m1/s1 | BHQTXOWYPVBRAI-LYCXSAEVSA-N | O=C(C[C@H](CN1C(=O)CC[C@H](N2C(=O)C3=CC=CC=C3C2=O)C1=O)\C=C\C1=CC=CC=C1)NC1=CC=CC2=C1N=CC=C2 | C34H28N4O5 | null | null | (3S,4E)-3-{[(3S)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl}-5-phenyl-N-(quinolin-8-yl)pent-4-enamide | null | null | null |
InChI=1S/C13H17NO7/c1-7(15)18-6-13-11(20-9(3)17)4-10(19-8(2)16)12(5-14)21-13/h10-13H,4,6H2,1-3H3/t10-,11+,12-,13-/m1/s1 | BHQZYSMBZIJNNL-YVECIDJPSA-N | CC(=O)OC[C@H]1O[C@H](C#N)[C@@H](C[C@@H]1OC(C)=O)OC(C)=O | C13H17NO7 | CC(=O)OCC1OC(C#N)C(CC1OC(C)=O)OC(C)=O | null | [(2R,3S,5R,6R)-3,5-bis(acetyloxy)-6-cyanooxan-2-yl]methyl acetate | null | null | null |
InChI=1S/C28H24F4N4O2/c29-23-7-5-20(14-26(23)38-17-18-13-19-3-1-2-4-24(19)34-16-18)27(37)35-21-6-8-25(22(15-21)28(30,31)32)36-11-9-33-10-12-36/h1-8,13-16,33H,9-12,17H2,(H,35,37) | BHRBOPFPEONCRU-UHFFFAOYSA-N | FC1=C(OCC2=CC3=C(C=CC=C3)N=C2)C=C(C=C1)C(=O)NC1=CC(=C(C=C1)N1CCNCC1)C(F)(F)F | C28H24F4N4O2 | C1CN(CCN1)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)F)OCC4=CC5=CC=CC=C5N=C4)C(F)(F)F | 4-fluoro-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3-(quinolin-3-ylmethoxy)benzamide | 4-fluoro-N-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-[(quinolin-3-yl)methoxy]benzamide | {"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0004551","CHEMONTID:0003100","CHEMONTID:0001253","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001... | {"jp":1,"wo":1,"ep":1,"ca":1,"us":1} | null |
InChI=1S/C22H35N3O2P.F6P/c1-18-16-19(2)21(20(3)17-18)22(26)27-28(23-10-4-5-11-23,24-12-6-7-13-24)25-14-8-9-15-25;1-7(2,3,4,5)6/h16-17H,4-15H2,1-3H3;/q+1;-1 | BHRDLQUTSUILCY-UHFFFAOYSA-N | [F-][P+5]([F-])([F-])([F-])([F-])[F-].CC1=CC(C)=C(C(=O)O[P+](N2CCCC2)(N2CCCC2)N2CCCC2)C(C)=C1 | C22H35F6N3O2P2 | CC1=CC(=C(C(=C1)C)C(=O)O[P+](N2CCCC2)(N3CCCC3)N4CCCC4)C.F[P-](F)(F)(F)(F)F | tripyrrolidin-1-yl-(2,4,6-trimethylbenzoyl)oxyphosphanium;hexafluorophosphate | [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide; tris(pyrrolidin-1-yl)(2,4,6-trimethylbenzoyloxy)phosphanium | {"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000218","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000176","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C51H34N2OS/c1-51(2)42-25-21-32(29-41(42)49-43(51)26-24-39-37-15-7-10-18-46(37)54-50(39)49)52(33-22-27-48-40(28-33)38-16-8-11-19-47(38)55-48)34-20-23-36-35-14-6-9-17-44(35)53(45(36)30-34)31-12-4-3-5-13-31/h3-30H,1-2H3 | BHRFGTKFZQJTTR-UHFFFAOYSA-N | CC1(C)C2=CC=C(C=C2C2=C1C=CC1=C2OC2=CC=CC=C12)N(C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1 | C51H34N2OS | null | null | N-{9,9-dimethyl-20-oxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-5-yl}-9-phenyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-2-amine | null | null | null |
InChI=1S/C58H97N21O22S/c1-27(2)20-34(47(92)69-24-44(89)90)74-53(98)35(25-80)75-49(94)31(9-5-17-66-58(63)64)72-54(99)37-10-6-18-78(37)41(84)23-68-48(93)36(26-102)76-50(95)30(8-4-16-65-57(61)62)70-52(97)33(13-15-42(85)86)71-51(96)32(12-14-39(60)82)73-56(101)45(28(3)81)77-55(100)38-11-7-19-79(38)40(83)22-67-46(91)29(59)21... | BHROVEFOFPXGJQ-YWWRHTHSSA-N | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(O)=O | C58H97N21O22S | null | null | (4S)-4-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-amino-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1R)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamo... | null | null | null |
InChI=1S/C16H14F2N2O4S2/c1-8-5-9(7-25-8)10-6-19-15(21)13(10)16(22)20-26(23,24)12-4-2-3-11(17)14(12)18/h2-5,7,10,13H,6H2,1H3,(H,19,21)(H,20,22) | BHRPFHUTWSZKQF-UHFFFAOYSA-N | CC1=CC(=CS1)C1CNC(=O)C1C(=O)N[S](=O)(=O)C1=C(F)C(F)=CC=C1 | C16H14F2N2O4S2 | null | null | N-(2,3-difluorobenzenesulfonyl)-4-(5-methylthiophen-3-yl)-2-oxopyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C19H17N7O2S2/c1-13-7-6-10-16(26-19(27)25(2)22-23-26)15(13)11-28-18(20-17-12-29-24-21-17)30-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3 | BHRRJZKAHJTOQU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(SC2=CC=CC=C2)=NC2=CSN=N2)C(C)=CC=C1 | C19H17N7O2S2 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 1-(phenylsulfanyl)-N-(1,2,3-thiadiazol-4-yl)methanimidate | null | null | null |
InChI=1S/C42H72N10O13/c1-8-22(4)32(39(61)47-27(42(64)65)13-9-10-18-43)49-38(60)31(21(2)3)48-37(59)29-15-12-20-52(29)41(63)33(25(7)53)50-35(57)24(6)45-36(58)28-14-11-19-51(28)40(62)26(16-17-30(54)55)46-34(56)23(5)44/h21-29,31-33,53H,8-20,43-44H2,1-7H3,(H,45,58)(H,46,56)(H,47,61)(H,48,59)(H,49,60)(H,50,57)(H,54,55)(H,64,... | BHRRYLODUPAZEL-BDZLAORISA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O | C42H72N10O13 | null | null | (2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylpentanamido]hexanoic acid | null | null | null |
InChI=1S/C7H14N2O/c8-5-7(10)9-6-3-1-2-4-6/h6H,1-5,8H2,(H,9,10) | BHRVKIXDBWVUEH-UHFFFAOYSA-N | C1CCC(C1)NC(=O)CN | C7H14N2O | C1CCC(C1)NC(=O)CN | 2-amino-N-cyclopentylacetamide | 2-amino-N-cyclopentylacetamide | {"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":... | {"ca":3,"cn":2,"ep":1,"jp":2,"us":2,"wo":1} | null |
InChI=1S/C22H23IN4O3/c23-16-11-17(20(24)28)19-18(12-16)25-21(26-19)15-7-4-9-27(10-8-15)22(29)30-13-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2,(H2,24,28)(H,25,26) | BHRVZAYEZIQAHB-UHFFFAOYSA-N | NC(=O)C1=C2NC(=NC2=CC(I)=C1)C1CCCN(CC1)C(=O)OCC1=CC=CC=C1 | C22H23IN4O3 | null | null | benzyl 4-(7-carbamoyl-5-iodo-1H-1,3-benzodiazol-2-yl)azepane-1-carboxylate | null | null | null |
InChI=1S/C21H20ClN3O2S/c1-12-9-16(23-18(10-12)28-3)20-24-19(15-5-4-8-27-21(15)25-20)14-7-6-13(22)11-17(14)26-2/h6-7,9-11H,4-5,8H2,1-3H3 | BHRXJXSLQLAAKJ-UHFFFAOYSA-N | COC1=C(C=CC(Cl)=C1)C1=C2CCCOC2=NC(=N1)C1=CC(C)=CC(SC)=N1 | C21H20ClN3O2S | null | null | 2-[4-(4-chloro-2-methoxyphenyl)-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl]-4-methyl-6-(methylsulfanyl)pyridine | null | null | null |
InChI=1S/C23H21BrF2N4O4S/c1-4-32-17-7-5-6-16(30-23(31)29(2)27-28-30)15(17)11-33-18-9-8-13(10-14(18)22(25)26)20-19(35-3)12-34-21(20)24/h5-10,12,22H,4,11H2,1-3H3 | BHSBXYLWIYCRCH-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(Br)OC=C1SC)C(F)F | C23H21BrF2N4O4S | null | null | 1-[2-({4-[2-bromo-4-(methylsulfanyl)furan-3-yl]-2-(difluoromethyl)phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H13N3O3/c17-8-11-6-10(2-3-14(11)19-4-1-5-19)13-7-12(16(21)22)15(20)9-18-13/h2-3,6-7,9,20H,1,4-5H2,(H,21,22) | BHSISXYNOJIWFP-UHFFFAOYSA-N | OC(=O)C1=C(O)C=NC(=C1)C1=CC(C#N)=C(C=C1)N1CCC1 | C16H13N3O3 | null | null | 2-[4-(azetidin-1-yl)-3-cyanophenyl]-5-hydroxypyridine-4-carboxylic acid | null | null | null |
InChI=1S/C16H11N3O5/c17-19-15(23)9-3-1-2-8-11(18-12(20)6-7-13(21)22)5-4-10(14(8)9)16(19)24/h1-7H,17H2,(H,18,20)(H,21,22)/b7-6- | BHSJKSAJKWEUMG-SREVYHEPSA-N | NN1C(=O)C2=CC=CC3=C2C(=CC=C3NC(=O)\C=C/C(O)=O)C1=O | C16H11N3O5 | null | null | (2Z)-3-({3-amino-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-8-yl}carbamoyl)prop-2-enoic acid | null | null | null |
InChI=1S/C13H7F3N6/c14-13(15,16)9-4-2-8(3-5-9)10-19-21-12(22-20-10)11-17-6-1-7-18-11/h1-7H | BHSKPEJGFQXHEY-UHFFFAOYSA-N | C1=CN=C(N=C1)C2=NN=C(N=N2)C3=CC=C(C=C3)C(F)(F)F | C13H7F3N6 | C1=CN=C(N=C1)C2=NN=C(N=N2)C3=CC=C(C=C3)C(F)(F)F | 3-pyrimidin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine | 3-(pyrimidin-2-yl)-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine | null | null | null |
InChI=1S/C14H17N3O3S/c18-12-10(13(19)20)7-15-11(8-1-2-8)17(12)9-5-14(6-9)16-3-4-21-14/h7-9,16H,1-6H2,(H,19,20) | BHSPLPFZKYZPJW-UHFFFAOYSA-N | OC(=O)C1=CN=C(C2CC2)N(C2CC3(C2)NCCS3)C1=O | C14H17N3O3S | null | null | 2-cyclopropyl-6-oxo-1-{5-thia-8-azaspiro[3.4]octan-2-yl}-1,6-dihydropyrimidine-5-carboxylic acid | null | null | null |
InChI=1S/C16H36N.C11H17BF3S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-8-11(12(13,14)15)16-9-7-10-17-11/h5-16H2,1-4H3;2-5,7,9-10H2,1H3/q+1;-1 | BHSRYJCQXDDTDP-UHFFFAOYSA-N | CCCCCC#C[C-]1(SCCCS1)[B+3]([F-])([F-])[F-].CCCC[N+](CCCC)(CCCC)CCCC | C27H53BF3NS2 | null | null | tetrabutylazanium; {[2-(hept-1-yn-1-yl)-1,3-dithian-2-uid-2-yl]bis(λ²-fluoranidyl)-λ¹-boranetriiumyl}-λ²-fluoranide | null | null | null |
InChI=1S/C29H33Cl/c1-22(26-5-3-2-4-6-26)21-25-11-17-28(18-12-25)27-15-9-23(10-16-27)7-8-24-13-19-29(30)20-14-24/h2-6,9-10,13-16,19-20,22,25,28H,7-8,11-12,17-18,21H2,1H3/t22-,25-,28-/m1/s1 | BHTGXWBSXMEQRC-WSOLHVCVSA-N | C[C@H](C[C@H]1CC[C@@H](CC1)C1=CC=C(CCC2=CC=C(Cl)C=C2)C=C1)C1=CC=CC=C1 | C29H33Cl | CC(CC1CCC(CC1)C1=CC=C(CCC2=CC=C(Cl)C=C2)C=C1)C1=CC=CC=C1 | null | 1-[2-(4-chlorophenyl)ethyl]-4-[(1r,4r)-4-[(2R)-2-phenylpropyl]cyclohexyl]benzene | null | null | null |
InChI=1S/C50H43BN2S/c1-5-32-19-24-36(25-20-32)52-44-27-22-34(7-3)30-41(44)51-42-31-35(8-4)23-28-45(42)53(47-17-12-16-46(52)49(47)51)43-26-21-33(6-2)29-40(43)39-15-11-14-38-37-13-9-10-18-48(37)54-50(38)39/h9-31H,5-8H2,1-4H3 | BHTKLENQCJNWKF-UHFFFAOYSA-N | B12C3=C(C=CC(=C3)CC)N(C4=C1C(=CC=C4)N(C5=C2C=C(C=C5)CC)C6=C(C=C(C=C6)CC)C7=CC=CC8=C7SC9=CC=CC=C89)C1=CC=C(C=C1)CC | C50H43BN2S | B12C3=C(C=CC(=C3)CC)N(C4=C1C(=CC=C4)N(C5=C2C=C(C=C5)CC)C6=C(C=C(C=C6)CC)C7=CC=CC8=C7SC9=CC=CC=C89)C1=CC=C(C=C1)CC | 8-(2-dibenzothiophen-4-yl-4-ethylphenyl)-4,18-diethyl-14-(4-ethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene | 4,18-diethyl-14-(4-ethyl-2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-8-(4-ethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene | null | null | null |
InChI=1S/C20H28N4O3/c1-4-5-6-10-13-17(22-23-21)14(2)19(25)24-15(3)18(27-20(24)26)16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,4-6,10,13H2,1-3H3/t14-,15-,17-,18-/m1/s1 | BHTKVRFJXRNHCB-JOCBIADPSA-N | CCCCCC[C@@H](N=[N+]=[N-])[C@@H](C)C(=O)N1[C@H](C)[C@@H](OC1=O)C1=CC=CC=C1 | C20H28N4O3 | null | null | (4R,5S)-3-[(2R,3R)-3-azido-2-methylnonanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one | null | null | null |
InChI=1S/C13H9N3O4/c17-12(7-4-2-1-3-5-7)14-11-10-8(15-16-11)6-9(20-10)13(18)19/h1-6H,(H,18,19)(H2,14,15,16,17) | BHTLAEKDLVJMEG-UHFFFAOYSA-N | C1=CC=C(C=C1)C(=O)NC2=NNC3=C2OC(=C3)C(=O)O | C13H9N3O4 | C1=CC=C(C=C1)C(=O)NC2=NNC3=C2OC(=C3)C(=O)O | 3-benzamido-1H-furo[3,2-c]pyrazole-5-carboxylic acid | 3-benzamido-1H-furo[3,2-c]pyrazole-5-carboxylic acid | null | {"ep":1} | null |
InChI=1S/C14H19BrO/c1-8(2)10-6-12-11(13(15)7-10)5-9(3)14(12)16-4/h6-9,14H,5H2,1-4H3/t9-,14-/m1/s1 | BHTLLDFAPGERER-IBUSPQBQSA-N | CO[C@@H]1[C@H](C)CC2=C(Br)C=C(C=C12)C(C)C | C14H19BrO | null | null | (1R,2R)-4-bromo-1-methoxy-2-methyl-6-(propan-2-yl)-2,3-dihydro-1H-indene | null | null | null |
InChI=1S/C18H14O8.2C10H13NO/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;2*1-8(11-2)10(12)9-6-4-3-5-7-9/h1-10,13-14H,(H,19,20)(H,21,22);2*3-8,11H,1-2H3/t13-,14-;2*8-/m100/s1 | BHTZCOWDPMIGOR-VHNKSVBHSA-N | OC(=O)[C@H](OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)C1=CC=CC=C1)C(O)=O.CN[C@@H](C)C(=O)C1=CC=CC=C1.CN[C@@H](C)C(=O)C1=CC=CC=C1 | C38H40N2O10 | null | null | (2R,3R)-2,3-bis(benzoyloxy)butanedioic acid; bis((2S)-2-(methylamino)-1-phenylpropan-1-one) | null | null | null |
InChI=1S/C17H17BrN2O2/c1-17(2)9-13(20-12-6-4-3-5-11(12)18)16(15(22)10-17)14(21)7-8-19/h3-6,20H,7,9-10H2,1-2H3 | BHTZDSBWIGJURK-UHFFFAOYSA-N | CC1(C)CC(=O)C(C(=O)CC#N)=C(C1)NC1=C(Br)C=CC=C1 | C17H17BrN2O2 | null | null | 3-{2-[(2-bromophenyl)amino]-4,4-dimethyl-6-oxocyclohex-1-en-1-yl}-3-oxopropanenitrile | null | null | null |
InChI=1S/C19H25ClN2OS.C17H26ClNO3S/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20;1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h7-11H,12H2,1-6H3;6-7,12-13,20H,4-5,8-11H2,1-3H3/b;7-6+,19-14? | BHTZTNHVDOFTLH-JNLANVAQSA-N | CCSC(C)CC1CC(O)=C(C(CC)=NOC\C=C\Cl)C(=O)C1.CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O | C36H51Cl2N3O4S2 | null | null | 2-[1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one; 2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C23H21NO/c25-23(20-14-8-3-9-15-20)24-17-21(18-10-4-1-5-11-18)16-22(24)19-12-6-2-7-13-19/h1-15,21-22H,16-17H2 | BHUHSKGZXTZWLY-UHFFFAOYSA-N | O=C(N1CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C23H21NO | O=C(N1CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 1-benzoyl-2,4-diphenylpyrrolidine | null | null | null |
InChI=1S/C47H29N3OS/c1-4-13-31(14-5-1)47-48-38-26-28-40-44(45(38)51-47)43-37-29-34(49(32-15-6-2-7-16-32)33-17-8-3-9-18-33)25-23-30(37)24-27-39(43)50(40)41-21-12-20-36-35-19-10-11-22-42(35)52-46(36)41/h1-29H | BHUIOROBUTZTIX-UHFFFAOYSA-N | O1C(=NC2=CC=C3N(C4=CC=C5C=CC(=CC5=C4C3=C12)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1 | C47H29N3OS | null | null | N,N,5-triphenyl-11-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-4-oxa-6,11-diazapentacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁵,²⁰]icosa-1(20),2,5,7,9,12,14,16,18-nonaen-18-amine | null | null | null |
InChI=1S/C25H25F2N7O4S/c1-6-7-13-33-23(39-5)15(2)21(29-33)16-11-12-20(28-22(16)38-24(26)27)37-14-17-18(9-8-10-19(17)36-4)34-25(35)32(3)30-31-34/h8-12,24H,13-14H2,1-5H3 | BHUIQUCQTZDDED-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(OC(F)F)=C(C=C1)C1=NN(CC#CC)C(SC)=C1C | C25H25F2N7O4S | null | null | 1-{2-[({5-[1-(but-2-yn-1-yl)-4-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-6-(difluoromethoxy)pyridin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H16F3NO.C6H3N3O7/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9,15H,10-11,20H2;1-2,10H/t15-;/m0./s1 | BHUMFHZBGCBGAS-RSAXXLAASA-N | OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.NCC[C@H](OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 | C22H19F3N4O8 | null | null | (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine; 2,4,6-trinitrophenol | null | null | null |
InChI=1S/C13H8F9N3O3S/c1-2-29(26,27)7-5-28-25-9(7)6-3-24-8(4-23-6)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,2H2,1H3 | BHUQVVTVBGYMOH-UHFFFAOYSA-N | CC[S](=O)(=O)C1=CON=C1C1=NC=C(N=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C13H8F9N3O3S | null | null | 2-[4-(ethanesulfonyl)-1,2-oxazol-3-yl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazine | null | null | null |
InChI=1S/C12H10N2O6.K/c1-5-3-7(15)9(11(17)19-5)13-14-10-8(16)4-6(2)20-12(10)18;/h3-4,15-16H,1-2H3; | BHUWGPFDYLNLPI-UHFFFAOYSA-N | [K].CC1=CC(O)=C(N=NC2=C(O)C=C(C)OC2=O)C(=O)O1 | C12H10KN2O6 | null | null | 4-hydroxy-3-[2-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)diazen-1-yl]-6-methyl-2H-pyran-2-one potassium | null | null | null |
InChI=1S/C16H16O2/c1-17-13-18-16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+/i12D | BHUZHNASHGJJTE-HUGHBFQGSA-N | [2H]\C(=C/C1=CC=CC=C1)C1=C(OCOC)C=CC=C1 | C16H16O2 | COCOC1=CC=CC=C1C=CC2=CC=CC=C2 | 1-[(E)-1-deuterio-2-phenylethenyl]-2-(methoxymethoxy)benzene | 1-(methoxymethoxy)-2-[(E)-2-phenyl(1-²H)ethenyl]benzene | null | null | null |
InChI=1S/C20H17ClN4O3S/c1-24-20(26)25(23-22-24)17-4-3-5-18(27-2)16(17)12-29-15-10-19(28-11-15)13-6-8-14(21)9-7-13/h3-11H,12H2,1-2H3 | BHVAQVUDICDAQK-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=COC(=C1)C1=CC=C(Cl)C=C1 | C20H17ClN4O3S | null | null | 1-[2-({[5-(4-chlorophenyl)furan-3-yl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H13BrF4N2O2/c19-10-5-13(18(23)25-8-10)14(7-24)12(6-17(26)27-9-16(21)22)11-3-1-2-4-15(11)20/h1-5,8,12,14,16H,6,9H2/t12-,14-/m1/s1 | BHVDLDUMLKCCRY-TZMCWYRMSA-N | FC(F)COC(=O)C[C@@H]([C@@H](C#N)C1=C(F)N=CC(Br)=C1)C1=C(F)C=CC=C1 | C18H13BrF4N2O2 | null | null | 2,2-difluoroethyl (3S,4R)-4-(5-bromo-2-fluoropyridin-3-yl)-4-cyano-3-(2-fluorophenyl)butanoate | null | null | null |
InChI=1S/C19H21F2N3O3S/c1-11-3-2-4-14(18(11)12-5-6-15(20)16(21)9-12)19(25)24-13-7-8-23-17(10-13)28(22,26)27/h5-11,14,18H,2-4H2,1H3,(H2,22,26,27)(H,23,24,25)/t11-,14-,18+/m1/s1 | BHVHBXQSUGLGKS-OMPKRAJASA-N | C[C@@H]1CCC[C@H]([C@@H]1C1=CC(F)=C(F)C=C1)C(=O)NC1=CC=NC(=C1)[S](N)(=O)=O | C19H21F2N3O3S | CC1CCCC(C1C1=CC(F)=C(F)C=C1)C(=O)NC1=CC=NC(=C1)S(N)(=O)=O | null | (1R,2R,3R)-2-(3,4-difluorophenyl)-3-methyl-N-(2-sulfamoylpyridin-4-yl)cyclohexane-1-carboxamide | null | null | null |
InChI=1S/C16H10N2O2/c19-11-5-6-12-10(9-11)7-8-18-15(12)17-14-4-2-1-3-13(14)16(18)20/h1-9,19H | BHVHSCJERRDVFK-UHFFFAOYSA-N | OC1=CC=C2C(C=CN3C(=O)C4=CC=CC=C4N=C23)=C1 | C16H10N2O2 | null | null | 2-hydroxy-10H-5,11-diazatetraphen-10-one | null | null | null |
InChI=1S/C19H19NO3/c1-3-20-13-17(19(22)23-2)18(21)11-9-14-8-10-15-6-4-5-7-16(15)12-14/h4-13,20H,3H2,1-2H3 | BHVIPQUBOSCUMR-UHFFFAOYSA-N | CCNC=C(C(=O)OC)C(=O)C=CC1=CC2=C(C=CC=C2)C=C1 | C19H19NO3 | CCNC=C(C(=O)C=CC1=CC2=CC=CC=C2C=C1)C(=O)OC | methyl 2-(ethylaminomethylidene)-5-naphthalen-2-yl-3-oxopent-4-enoate | methyl 2-[(ethylamino)methylidene]-5-(naphthalen-2-yl)-3-oxopent-4-enoate | {"alternativeparents":["CHEMONTID:0000023","CHEMONTID:0000037","CHEMONTID:0001114","CHEMONTID:0000324","CHEMONTID:0003674","CHEMONTID:0003416","CHEMONTID:0001363","CHEMONTID:0003626","CHEMONTID:0000275","CHEMONTID:0003890","CHEMONTID:0000118","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004218","CHEMONTID:000047... | {"ca":1,"us":3} | null |
InChI=1S/C17H15FN6O4/c1-11-4-3-5-14(24-17(25)23(2)21-22-24)12(11)10-28-16(27-9-7-19)20-13-6-8-26-15(13)18/h3-6,8H,9-10H2,1-2H3 | BHVJEZFAVNOKCR-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(OCC#N)=NC2=C(F)OC=C2)C(C)=CC=C1 | C17H15FN6O4 | null | null | 2-{[(2-fluorofuran-3-yl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methoxy}acetonitrile | null | null | null |
InChI=1S/C21H26O4/c1-7-15-8-14(4)17(19(12-23-5)21(22)24-6)10-18(15)16-9-20(13(2)3)25-11-16/h8-13H,7H2,1-6H3/b19-12+ | BHVKAMVANZYDHQ-XDHOZWIPSA-N | CCC1=C(C=C(\C(=C/OC)C(=O)OC)C(C)=C1)C1=COC(=C1)C(C)C | C21H26O4 | null | null | methyl (2E)-2-{4-ethyl-2-methyl-5-[5-(propan-2-yl)furan-3-yl]phenyl}-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C8H10N2O4.K/c1-3-14-8(11)6-4-7(10(12)13)5(2)9-6;/h4,9H,3H2,1-2H3; | BHVLADLGOPAKKC-UHFFFAOYSA-N | CCOC(=O)C1=CC(=C(N1)C)[N+](=O)[O-].[K] | C8H10KN2O4 | CCOC(=O)C1=CC(=C(N1)C)[N+](=O)[O-].[K] | null | ethyl 5-methyl-4-nitro-1H-pyrrole-2-carboxylate potassium | null | {"ep":1} | null |
InChI=1S/C20H21FN6OS/c1-13-23-17-4-5-26(11-19(28)27-6-7-29-12-27)10-15(17)20(24-13)25-18-3-2-14(9-22)8-16(18)21/h2-3,8H,4-7,10-12H2,1H3,(H,23,24,25) | BHVOWRYGFFUOQX-UHFFFAOYSA-N | CC1=NC(NC2=C(F)C=C(C=C2)C#N)=C2CN(CC(=O)N3CCSC3)CCC2=N1 | C20H21FN6OS | null | null | 3-fluoro-4-({2-methyl-6-[2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)benzonitrile | null | null | null |
InChI=1S/C21H16N8O4S/c22-11-1-13-27(14-2-12-23)17-9-5-16(6-10-17)25-26-21-24-19(20(34-21)29(32)33)15-3-7-18(8-4-15)28(30)31/h3-10H,1-2,13-14H2 | BHVOZYZSDGHLRX-UHFFFAOYSA-N | O=[N](=O)C1=C(N=C(S1)N=NC1=CC=C(C=C1)N(CCC#N)CCC#N)C1=CC=C(C=C1)[N](=O)=O | C21H16N8O4S | O=N(=O)C1=C(N=C(S1)N=NC1=CC=C(C=C1)N(CCC#N)CCC#N)C1=CC=C(C=C1)N(=O)=O | null | 3-[(2-cyanoethyl)(4-{2-[5-nitro-4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazen-1-yl}phenyl)amino]propanenitrile | null | null | null |
InChI=1S/C25H28N6O5S/c1-6-33-17-13-19(18-11-12-35-22(18)14-17)23(34-7-2)26-27-24(37-5)36-15-20-16(3)9-8-10-21(20)31-25(32)30(4)28-29-31/h8-14H,6-7,15H2,1-5H3 | BHVPOQYRUSGYQB-UHFFFAOYSA-N | CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SC)C1=C2C=COC2=CC(OCC)=C1 | C25H28N6O5S | null | null | 1-(2-{[({[ethoxy(6-ethoxy-1-benzofuran-4-yl)methylidene]amino}imino)(methylsulfanyl)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H18F3N5O/c25-24(26,27)17-3-5-18(6-4-17)32-13-16(11-30-32)15-2-7-20-19(10-15)21(12-29-20)31-22(33)23(14-28)8-1-9-23/h2-7,10-13,29H,1,8-9H2,(H,31,33) | BHVUXJNHOANTOZ-UHFFFAOYSA-N | C1CC(C1)(C#N)C(=O)NC2=CNC3=C2C=C(C=C3)C4=CN(N=C4)C5=CC=C(C=C5)C(F)(F)F | C24H18F3N5O | C1CC(C1)(C#N)C(=O)NC2=CNC3=C2C=C(C=C3)C4=CN(N=C4)C5=CC=C(C=C5)C(F)(F)F | 1-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]cyclobutane-1-carboxamide | 1-cyano-N-(5-{1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-1H-indol-3-yl)cyclobutane-1-carboxamide | null | null | null |
InChI=1S/C30H37N3O3/c1-29(2)19-33(18-26(34)25-16-20-5-3-4-6-22(20)17-31-25)28(36)23-8-7-21(15-24(23)29)27(35)32-13-11-30(9-10-30)12-14-32/h3-8,15,25-26,31,34H,9-14,16-19H2,1-2H3 | BHVYMDWQWQIEBZ-UHFFFAOYSA-N | CC1(C)CN(CC(O)C2CC3=CC=CC=C3CN2)C(=O)C2=CC=C(C=C12)C(=O)N1CCC2(CC2)CC1 | C30H37N3O3 | CC1(C)CN(CC(O)C2CC3=CC=CC=C3CN2)C(=O)C2=CC=C(C=C12)C(=O)N1CCC2(CC2)CC1 | null | 6-{6-azaspiro[2.5]octane-6-carbonyl}-2-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-4,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-one | null | null | null |
InChI=1S/C29H31FN6O5S/c1-4-20-14-26(36(35-20)25-15-21(41-3)11-9-19(25)17-33-28(37)16-31)29(38)34-24-12-10-18(13-23(24)30)22-7-5-6-8-27(22)42(39,40)32-2/h5-15,32H,4,16-17,31H2,1-3H3,(H,33,37)(H,34,38) | BHWBDRGJGALEEA-UHFFFAOYSA-N | CCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)NC)C1=C(CNC(=O)CN)C=CC(OC)=C1 | C29H31FN6O5S | null | null | 1-{2-[(2-aminoacetamido)methyl]-5-methoxyphenyl}-3-ethyl-N-[3-fluoro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C23H15BrF4N2O3/c1-33-17-6-4-5-15(14-9-8-13(24)11-16(14)25)19(17)20-21(31)29-10-3-2-7-18(29)30(22(20)32)12-23(26,27)28/h2-11H,12H2,1H3 | BHWJPURKCJOYCT-UHFFFAOYSA-N | COC1=CC=CC(C2=C(F)C=C(Br)C=C2)=C1[C-]1C(=O)N2C=CC=CC2=[N+](CC(F)(F)F)C1=O | C23H15BrF4N2O3 | null | null | 3-{4'-bromo-2'-fluoro-3-methoxy-[1,1'-biphenyl]-2-yl}-2,4-dioxo-1-(2,2,2-trifluoroethyl)-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C52H78N16O13/c1-28(2)41(48(78)63-34(18-11-23-60-52(57)58)49(79)68-24-12-19-38(68)47(77)64-35(50(80)81)20-21-40(70)71)67-42(72)29(3)61-45(75)36(25-30-13-6-4-7-14-30)66-46(76)37(26-31-15-8-5-9-16-31)65-44(74)33(17-10-22-59-51(55)56)62-43(73)32(53)27-39(54)69/h4-9,13-16,28-29,32-38,41H,10-12,17-27,53H2,1-3H3,(H2,... | BHWMYKBGSWCHLQ-NECXLIEBSA-N | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O | C52H78N16O13 | null | null | (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]-3-methylbutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}pentanedioic acid | null | null | null |
InChI=1S/C28H29N5O4S/c1-31(27(34)19-32-15-5-6-16-32)23-11-9-22(10-12-23)30-28(35)24-13-14-29-33(24)25-17-20-7-3-4-8-21(20)18-26(25)38(2,36)37/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3,(H,30,35) | BHXBNMWOSQBPOX-UHFFFAOYSA-N | CN(C(=O)CN1CCCC1)C1=CC=C(NC(=O)C2=CC=NN2C2=CC3=C(C=CC=C3)C=C2[S](C)(=O)=O)C=C1 | C28H29N5O4S | null | null | 1-(3-methanesulfonylnaphthalen-2-yl)-N-{4-[N-methyl-2-(pyrrolidin-1-yl)acetamido]phenyl}-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C28H23N3O6/c1-3-37-27(32)24-22-10-6-7-16-29(22)26(23(24)19-11-13-20(14-12-19)31(34)35)25-21-9-5-4-8-18(21)15-17-30(25)28(33)36-2/h4-17,25H,3H2,1-2H3 | BHXCFCFMAKHIJI-UHFFFAOYSA-N | CCOC(=O)C1=C2C=CC=CN2C(C2N(C=CC3=CC=CC=C23)C(=O)OC)=C1C1=CC=C(C=C1)[N](=O)=O | C28H23N3O6 | null | null | methyl 1-[1-(ethoxycarbonyl)-2-(4-nitrophenyl)indolizin-3-yl]-1,2-dihydroisoquinoline-2-carboxylate | null | null | null |
InChI=1S/C30H24F3N3OS/c1-36-30(38-24-5-3-2-4-6-24)28(29(35-36)19-7-8-19)27(37)16-25(20-13-22(32)15-23(33)14-20)26(17-34)18-9-11-21(31)12-10-18/h2-6,9-15,19,25-26H,7-8,16H2,1H3/t25-,26+/m1/s1 | BHXGNFUOBBMRRP-FTJBHMTQSA-N | CN1N=C(C2CC2)C(C(=O)C[C@@H]([C@@H](C#N)C2=CC=C(F)C=C2)C2=CC(F)=CC(F)=C2)=C1SC1=CC=CC=C1 | C30H24F3N3OS | null | null | (2R,3S)-5-[3-cyclopropyl-1-methyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]-3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-5-oxopentanenitrile | null | null | null |
InChI=1S/C58H42N2O/c1-57(2)48-19-10-8-17-42(48)46-32-51-47(33-50(46)57)45-30-39(26-28-49(45)58(51,3)4)36-23-21-35(22-24-36)38-15-12-16-40(29-38)52-34-53(60-56(59-52)37-13-6-5-7-14-37)41-25-27-44-43-18-9-11-20-54(43)61-55(44)31-41/h5-34H,1-4H3 | BHXHUFDKYIUHLJ-UHFFFAOYSA-N | CC1(C)C2=CC=C(C=C2C2=CC3=C(C=C12)C1=CC=CC=C1C3(C)C)C1=CC=C(C=C1)C1=CC(=CC=C1)C1=NC(=NC(=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC=CC=C1 | C58H42N2O | null | null | 4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-2-phenyl-6-(4'-{6,6,12,12-tetramethyl-6H,12H-indeno[1,2-b]fluoren-3-yl}-[1,1'-biphenyl]-3-yl)pyrimidine | null | null | null |
InChI=1S/C27H23F5N4O4S/c1-3-34-14-36(25(37)18-12-21(40-27(31)32)19(23(29)30)11-20(18)34)24-26(41(38,39)4-2)35-13-16(7-10-22(35)33-24)15-5-8-17(28)9-6-15/h5-13,23,27H,3-4,14H2,1-2H3 | BHXPFRWXUXHJHX-UHFFFAOYSA-N | CCN1CN(C2=C(N3C=C(C=CC3=N2)C2=CC=C(F)C=C2)[S](=O)(=O)CC)C(=O)C2=CC(OC(F)F)=C(C=C12)C(F)F | C27H23F5N4O4S | null | null | 6-(difluoromethoxy)-7-(difluoromethyl)-3-[3-(ethanesulfonyl)-6-(4-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-ethyl-1,2,3,4-tetrahydroquinazolin-4-one | null | null | null |
InChI=1S/C47H76N10O14/c1-9-27(8)39(46(69)55-32(20-28-13-11-10-12-14-28)41(64)50-22-37(60)51-35(23-58)45(68)56-34(47(70)71)19-26(6)7)57-44(67)31(18-25(4)5)53-43(66)33(21-36(49)59)54-42(65)30(15-16-38(61)62)52-40(63)29(48)17-24(2)3/h10-14,24-27,29-35,39,58H,9,15-23,48H2,1-8H3,(H2,49,59)(H,50,64)(H,51,60)(H,52,63)(H,53,66... | BHXUJUZYADOSQN-LMFHWLLXSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(O)=O | C47H76N10O14 | null | null | (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C25H29N5O3/c1-17-6-5-9-23(30-25(31)29(2)27-28-30)22(17)16-32-24(33-21-7-3-4-8-21)26-20-14-12-19(13-15-20)18-10-11-18/h5-6,9,12-15,18,21H,3-4,7-8,10-11,16H2,1-2H3 | BHXUUJKBNWZQKV-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(OC2CCCC2)=NC2=CC=C(C=C2)C2CC2)C(C)=CC=C1 | C25H29N5O3 | null | null | 1-(2-{[(cyclopentyloxy)[(4-cyclopropylphenyl)imino]methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C11H20N2O3/c1-10(2,3)16-9(15)13-7-8(14)12-6-11(7,4)5/h7H,6H2,1-5H3,(H,12,14)(H,13,15) | BHXXGZJMVVJNPJ-UHFFFAOYSA-N | CC(C)(C)OC(=O)NC1C(=O)NCC1(C)C | C11H20N2O3 | CC(C)(C)OC(=O)NC1C(=O)NCC1(C)C | tert-butyl N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)carbamate | tert-butyl N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)carbamate | {"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecula... | {"us":1} | null |
InChI=1S/C22H23F2N3O4S/c1-4-19-20(15-7-10-17(31-21(23)24)18(11-15)30-3)26-27(22(29)32-19)12-14-5-8-16(9-6-14)25-13(2)28/h5-11,19,21H,4,12H2,1-3H3,(H,25,28) | BHXYLQFNVJVHFM-UHFFFAOYSA-N | CCC1SC(=O)N(CC2=CC=C(NC(C)=O)C=C2)N=C1C1=CC(OC)=C(OC(F)F)C=C1 | C22H23F2N3O4S | CCC1C(=NN(C(=O)S1)CC2=CC=C(C=C2)NC(=O)C)C3=CC(=C(C=C3)OC(F)F)OC | N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide | N-[4-({5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-3,6-dihydro-2H-1,3,4-thiadiazin-3-yl}methyl)phenyl]acetamide | {"alternativeParents":["CHEMONTID:0004506","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001846","... | {"ca":1,"cn":2,"de":1,"ep":1,"jp":2,"no":1,"us":2} | null |
InChI=1S/C22H19ClN2O4S/c1-3-29-19-11-16(7-4-13(19)2)18-12-30-22(24-18)25-20(26)15-8-5-14(6-9-15)10-17(23)21(27)28/h4-12H,3H2,1-2H3,(H,27,28)(H,24,25,26) | BHYDGVNJHNEGLT-UHFFFAOYSA-N | CCOC1=C(C)C=CC(=C1)C1=CSC(NC(=O)C2=CC=C(C=C(Cl)C(O)=O)C=C2)=N1 | C22H19ClN2O4S | null | null | 2-chloro-3-(4-{[4-(3-ethoxy-4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl}phenyl)prop-2-enoic acid | null | null | null |
InChI=1S/C25H24BrCl2N5O2S/c26-21-15-30-33-24(13-23(31-25(21)33)20-3-1-2-4-22(20)28)29-14-17-9-11-32(12-10-17)36(34,35)16-18-5-7-19(27)8-6-18/h1-8,13,15,17,29H,9-12,14,16H2 | BHYDUNMCUHRTOV-UHFFFAOYSA-N | C1CN(CCC1CNC2=CC(=NC3=C(C=NN23)Br)C4=CC=CC=C4Cl)S(=O)(=O)CC5=CC=C(C=C5)Cl | C25H24BrCl2N5O2S | C1CN(CCC1CNC2=CC(=NC3=C(C=NN23)Br)C4=CC=CC=C4Cl)S(=O)(=O)CC5=CC=C(C=C5)Cl | 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine | 3-bromo-5-(2-chlorophenyl)-N-({1-[(4-chlorophenyl)methanesulfonyl]piperidin-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004390","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0004439","CHEMONTID:0001585","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0000087","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0002449","CHEMONTID:000... | {"us":6} | null |
InChI=1S/C25H29N5O4S/c1-14-13-35-19(27-14)5-3-4-9-30-24(18-8-10-29(2)28-18)26-12-17(25(30)34)23(33)20-21(31)15-6-7-16(11-15)22(20)32/h6-8,10,12,14-16,19,27,31H,3-5,9,11,13H2,1-2H3 | BHYDYEXLMCERJC-UHFFFAOYSA-N | CC1CSC(CCCCN2C(=O)C(=CN=C2C2=NN(C)C=C2)C(=O)C2=C(O)C3CC(C=C3)C2=O)N1 | C25H29N5O4S | null | null | 5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3-[4-(4-methyl-1,3-thiazolidin-2-yl)butyl]-2-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C29H21ClF4N6O3/c30-21-4-1-16(31)9-18(21)25-24-19(26(41)38-25)7-14(15-10-36-40(12-15)17-2-3-17)8-22(24)37-27(42)39-13-28(43,29(32,33)34)20-11-35-6-5-23(20)39/h1,4-12,17,25,43H,2-3,13H2,(H,37,42)(H,38,41)/i13D2 | BHYIPLUYGPVGSF-KLTYLHELSA-N | [2H]C1([2H])N(C(=O)NC2=C3C(NC(=O)C3=CC(=C2)C2=CN(N=C2)C2CC2)C2=C(Cl)C=CC(F)=C2)C2=CC=NC=C2C1(O)C(F)(F)F | C29H21ClF4N6O3 | [2H]C1([2H])N(C(=O)NC2=C3C(NC(=O)C3=CC(=C2)C2=CN(N=C2)C2CC2)C2=C(Cl)C=CC(F)=C2)C2=CC=NC=C2C1(O)C(F)(F)F | null | N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropyl-1H-pyrazol-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)(2,2-²H₂)-1H,2H,3H-pyrrolo[3,2-c]pyridine-1-carboxamide | null | null | null |
InChI=1S/C20H16N8O/c21-8-3-12-27(26-20-23-10-4-11-24-20)19(29)16-6-1-7-18-17(16)14-28(25-18)15-5-2-9-22-13-15/h1-2,4-7,9-11,13-14H,3,12H2,(H,23,24,26) | BHYJQBKGNRVXMR-UHFFFAOYSA-N | O=C(N(CCC#N)N=C1NC=CC=N1)C1=CC=CC2=NN(C=C12)C1=CN=CC=C1 | C20H16N8O | null | null | N-(2-cyanoethyl)-N'-(1,2-dihydropyrimidin-2-ylidene)-2-(pyridin-3-yl)-2H-indazole-4-carbohydrazide | null | null | null |
InChI=1S/C21H19F4N5O3/c1-2-33-20(32)29-9-7-28(8-10-29)19(31)17-12-30-18(26-17)15(21(23,24)25)11-16(27-30)13-3-5-14(22)6-4-13/h3-6,11-12H,2,7-10H2,1H3 | BHYMULPQMYAQSN-UHFFFAOYSA-N | CCOC(=O)N1CCN(CC1)C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(F)(F)F | C21H19F4N5O3 | CCOC(=O)N1CCN(CC1)C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(F)(F)F | ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate | ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate | null | {"wo":1} | null |
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