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C9G
C9G
表記:2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
組成式:C17 H13 N5 O2
SMILES:c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=Cc34)=O
InChi:InChI=1S/C17H13N5O2/c1-21-9-8-11-2-7-14(18-16(11)17(21)24)15-10-22(20-19-15)12-3-5-13(23)6-4-12/h2-10,23H,1H3
定義日:2017-09-20
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
C9J
C9J
表記:2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
組成式:C17 H12 F N5 O2
SMILES:c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O
InChi:InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3
定義日:2017-09-20
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
C9Y
C9Y
表記:{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
組成式:C18 H12 F N5 O4
SMILES:O=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O
InChi:InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27)
定義日:2017-09-20
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
ZSO
ZSO
表記:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
組成式:C19 H20 F N3 O
SMILES:Fc4ccc(C1CCNCC1COc3cc2cnnc2cc3)cc4
InChi:InChI=1S/C19H20FN3O/c20-16-3-1-13(2-4-16)18-7-8-21-10-15(18)12-24-17-5-6-19-14(9-17)11-22-23-19/h1-6,9,11,15,18,21H,7-8,10,12H2,(H,22,23)/t15-,18-/m0/s1
定義日:2017-07-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
IR8
IR8
表記:[(2R,3S,4R,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
組成式:C6 H15 N O10 P2
SMILES:O=P(O)(O)OCC1NC(COP(O)(O)=O)C(C1O)O
InChi:InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m1/s1
定義日:2017-04-26
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:[(2R,3R,4S,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
IR9
IR9
表記:[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
組成式:C6 H15 N O10 P2
SMILES:O=P(O)(OCC1C(C(C(N1)COP(O)(O)=O)O)O)O
InChi:InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1
定義日:2017-04-26
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
60L
60L
表記:~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
組成式:C12 H13 N S
SMILES:CNCc1cccc(c1)c2sccc2
InChi:InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
定義日:2016-01-10
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
CJD
CJD
表記:5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
組成式:C22 H24 Cl2 N2 O5
SMILES:c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl
InChi:InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
定義日:2017-09-26
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CJG
CJG
表記:5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
組成式:C22 H21 Cl2 N3 O3
SMILES:c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl
InChi:InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
定義日:2017-09-26
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CJM
CJM
表記:2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
組成式:C22 H26 F2 N8 O
SMILES:CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F
InChi:InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
定義日:2017-09-26
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
CW4
CW4
表記:(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C16 H16 N2 O2
SMILES:c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C
InChi:InChI=1S/C16H16N2O2/c1-4-11-9-17-10-18(11)14-12-7-5-6-8-13(12)15(19)20-16(14,2)3/h4-10,14H,1H2,2-3H3/t14-/m1/s1
定義日:2017-10-05
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
CWA
CWA
表記:(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C15 H14 F2 N2 O2
SMILES:c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F
InChi:InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1
定義日:2017-10-05
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
CWG
CWG
表記:3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
組成式:C13 H13 Cl N2 O
SMILES:c1(c(C)c(c(OC)nn1)C)c2ccc(cc2)Cl
InChi:InChI=1S/C13H13ClN2O/c1-8-9(2)13(17-3)16-15-12(8)10-4-6-11(14)7-5-10/h4-7H,1-3H3
定義日:2017-10-05
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
CWP
CWP
表記:N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
組成式:C13 H16 N6
SMILES:c1(nc2c(n1)ccc(C)n2)NCc3cc(C)nn3C
InChi:InChI=1S/C13H16N6/c1-8-4-5-11-12(15-8)17-13(16-11)14-7-10-6-9(2)18-19(10)3/h4-6H,7H2,1-3H3,(H2,14,15,16,17)
定義日:2017-10-05
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
KU0
KU0
表記:2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
組成式:C23 H21 Cl2 N5 O6 S
SMILES:c1(Cl)cncc(c1C(N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)(=O)=O)N=3)=O)=O)Cl
InChi:InChI=1S/C23H21Cl2N5O6S/c24-14-11-26-12-15(25)17(14)23(34)30-9-4-7-16(30)20-28-18(19(31)22(33)29-20)21(32)27-8-10-37(35,36)13-5-2-1-3-6-13/h1-3,5-6,11-12,16,31H,4,7-10H2,(H,27,32)(H,28,29,33)/t16-/m0/s1
定義日:2017-06-27
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
GY6
GY6
表記:2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C24 H22 Cl2 N4 O4
SMILES:C2(=NC(C(=O)NCCc1ccccc1)=C(O)C(N2)=O)C3CCCN3C(c4c(cccc4Cl)Cl)=O
InChi:InChI=1S/C24H22Cl2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
定義日:2017-06-12
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
7V6
7V6
表記:5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
組成式:C16 H17 B O4
SMILES:Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)=O
InChi:InChI=1S/C16H17BO4/c17-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)16(20)21/h2-6,8-9,14,18-19H,1,7,17H2,(H,20,21)/t14-/m1/s1
定義日:2017-01-18
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5-[(3~{R})-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
7Z0
7Z0
表記:N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
組成式:C21 H13 Br F2 N4 O3 S
SMILES:COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F
InChi:InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27)
定義日:2017-02-21
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
9AG
9AG
表記:N-methyl-1-(4-phenoxyphenyl)methanamine
組成式:C14 H15 N O
SMILES:c2cccc(Oc1ccc(CNC)cc1)c2
InChi:InChI=1S/C14H15NO/c1-15-11-12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
定義日:2017-04-13
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N-methyl-1-(4-phenoxyphenyl)methanamine
9GA
9GA
表記:N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C22 H22 F3 N7 O3
SMILES:n4cn(c1c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(O)(C)C)nc4C
InChi:InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1
定義日:2017-05-09
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
9R2
9R2
表記:[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
組成式:C22 H42 O7
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1
定義日:2017-06-30
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
9WA
9WA
表記:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
組成式:C31 H24 Cl F3 N6 O2
SMILES:c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl
InChi:InChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1
定義日:2017-06-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
9WD
9WD
表記:1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
組成式:C32 H33 Cl N6 O3
SMILES:c4(c(OC)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)cc3c4Cl)Cc6ccc(n5nccc5)cc6
InChi:InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1
定義日:2017-06-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
9YE
9YE
表記:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
組成式:C23 H25 N O3
SMILES:CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13
InChi:InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3
定義日:2017-08-02
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
8GE
8GE
表記:4-(1~{H}-indol-2-yl)benzenesulfonamide
組成式:C14 H12 N2 O2 S
SMILES:N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2
InChi:InChI=1S/C14H12N2O2S/c15-19(17,18)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H,(H2,15,17,18)
定義日:2017-02-06
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:4-(1~{H}-indol-2-yl)benzenesulfonamide

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