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EU1
EU1
表記:(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
組成式:C24 H28 Cl N3 O7 S
SMILES:COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl
InChi:InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1
定義日:2018-01-31
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
F64
F64
表記:(2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
組成式:C24 H28 Cl N3 O7 S
SMILES:COc3ncc(COc2ccc(C1=CCN(C(C1)=O)CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc3Cl
InChi:InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m0/s1
定義日:2018-03-01
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
HG5
HG5
表記:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
組成式:C30 H38 N6 O2
SMILES:CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
InChi:InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
定義日:2018-12-05
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
HG8
HG8
表記:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
組成式:C29 H38 N6 O2 S
SMILES:CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
InChi:InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
定義日:2018-12-05
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
KVP
KVP
表記:(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
組成式:C5 H15 N O4 P
SMILES:C(O)(P(O)(O)=O)C[N+](C)(C)C
InChi:InChI=1S/C5H14NO4P/c1-6(2,3)4-5(7)11(8,9)10/h5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t5-/m1/s1
定義日:2019-01-18
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
KVV
KVV
表記:N,N,N-trimethyl-2-phosphonoethan-1-aminium
組成式:C5 H15 N O3 P
SMILES:C([N+](C)(C)C)CP(O)(O)=O
InChi:InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
定義日:2019-01-18
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:N,N,N-trimethyl-2-phosphonoethan-1-aminium
QCY
QCY
表記:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
組成式:C26 H22 N2 O S2
SMILES:c45sc(C=Cc3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChi:InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
定義日:2018-10-19
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
9NX
9NX
表記:5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
組成式:C17 H15 Br N4 O2 S
SMILES:COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
InChi:InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+
定義日:2018-06-11
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:5-bromanyl-2-methoxy-4-[(~{E})-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
9YB
9YB
表記:(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C30 H32 N4 O5
SMILES:COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1
定義日:2017-08-01
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
J3M
J3M
表記:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
組成式:C30 H29 N O4
SMILES:c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
InChi:InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
定義日:2018-08-06
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
J3P
J3P
表記:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
組成式:C34 H33 N3 O4
SMILES:c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O
InChi:InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1
定義日:2018-08-06
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
9D3
9D3
表記:N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
組成式:C19 H22 N4 O2 S
SMILES:CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChi:InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
定義日:2018-03-16
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
X27
X27
表記:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C27 H33 N7 O2
SMILES:O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
定義日:2018-02-26
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
AYO
AYO
表記:(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
組成式:C26 H29 Cl2 N3 O5
SMILES:C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl
InChi:InChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1
定義日:2018-12-07
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
DGP
DGP
表記:2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
定義日:1999-07-08
最終更新日:2019-03-01
識別子（ID）:2'-deoxy-5'-guanylic acid
F74
F74
表記:8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
組成式:C10 H13 Cl N5 O7 P
SMILES:C1(=O)c2c(NC(=N1)N)n(c(n2)Cl)C3CC(C(COP(O)(O)=O)O3)O
InChi:InChI=1S/C10H13ClN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1
定義日:2018-03-08
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
AVT
AVT
表記:2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
組成式:C21 H16 F N3 O4
SMILES:COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C
InChi:InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)
定義日:2017-08-24
最終更新日:2019-02-27
公開日:2018-05-09
識別子（ID）:2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
FT7
FT7
表記:1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
組成式:C27 H26 F2 N2 O
SMILES:CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C
InChi:InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1
定義日:2018-04-16
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
G92
G92
表記:[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
組成式:C23 H22 F3 N3 O4
SMILES:COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
InChi:InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3
定義日:2018-09-07
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
G9E
G9E
表記:[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
組成式:C22 H21 F3 N4 O3
SMILES:COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
InChi:InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
定義日:2018-09-07
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
GKZ
GKZ
表記:1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
組成式:C24 H28 Cl N4 O3
SMILES:Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
InChi:InChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)/p+1
定義日:2018-09-28
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
GNK
GNK
表記:(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
組成式:C15 H18 Cl N O
SMILES:Clc1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
InChi:InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+
定義日:2018-09-28
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
GNW
GNW
表記:1-[(3-chlorophenyl)methyl]piperazine
組成式:C11 H15 Cl N2
SMILES:Clc1cccc(CN2CCNCC2)c1
InChi:InChI=1S/C11H15ClN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
定義日:2018-09-29
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:1-[(3-chlorophenyl)methyl]piperazine
GNZ
GNZ
表記:(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
組成式:C16 H18 F3 N O
SMILES:FC(F)(F)c1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
InChi:InChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2/t13-,14+
定義日:2018-09-29
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
GO2
GO2
表記:1-(1,3-benzothiazol-2-yl)guanidine
組成式:C8 H8 N4 S
SMILES:NC(=N)Nc1sc2ccccc2n1
InChi:InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
定義日:2018-09-29
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:1-(1,3-benzothiazol-2-yl)guanidine

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件を2025-07-09に公開中

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