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EQ1
EQ1
表記:2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
組成式:C23 H30 N13 O14 P2
SMILES:NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1
InChi:InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
定義日:2018-01-25
最終更新日:2024-04-25
公開日:2018-05-30
識別子（ID）:2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name)
50L
50L
表記:(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
組成式:C10 H14 N5 O8 P
SMILES:O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O
InChi:InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1
定義日:2015-07-08
最終更新日:2024-04-25
公開日:2015-08-12
識別子（ID）:(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
E9A
E9A
表記:1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
組成式:C27 H35 N2 O3
SMILES:CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1
InChi:InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
定義日:2017-12-13
最終更新日:2024-04-25
公開日:2018-12-12
識別子（ID）:1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
8QJ
8QJ
表記:(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
組成式:C9 H16 N3 O3 S
SMILES:OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
InChi:InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
定義日:2017-03-01
最終更新日:2024-04-25
公開日:2018-03-07
識別子（ID）:(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
4EY
4EY
表記:3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
組成式:C12 H15 N O8 P S2
SMILES:O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
InChi:InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1
別名:Dithiodinicotinic acid mononucleotide
定義日:2015-03-13
最終更新日:2024-04-25
公開日:2015-07-15
識別子（ID）:3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
DE4
DE4
表記:(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
組成式:C18 H21 N3 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
InChi:InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
定義日:2017-10-24
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
DF7
DF7
表記:[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
組成式:C20 H22 N4 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1
InChi:InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1
定義日:2017-10-25
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
DJ4
DJ4
表記:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
組成式:C19 H20 F3 N3 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
InChi:InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
定義日:2017-10-25
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
J4D
J4D
表記:N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea
組成式:C13 H5 F5 N4 O8 S
SMILES:O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O
InChi:InChI=1S/C13H5F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H2,19,20,24)
定義日:2018-08-09
最終更新日:2024-04-25
公開日:2018-11-28
識別子（ID）:N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea
PGA
PGA
表記:2-PHOSPHOGLYCOLIC ACID
組成式:C2 H5 O6 P
SMILES:O=P(O)(O)OCC(=O)O
InChi:InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
定義日:1999-07-08
最終更新日:2024-04-24
識別子（ID）:(phosphonooxy)acetic acid
TYE
TYE
表記:4-[(2S)-2-amino-3-hydroxypropyl]phenol
組成式:C9 H13 N O2
SMILES:Oc1ccc(cc1)CC(N)CO
InChi:InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1
別名:tyrosinol
定義日:2010-10-11
最終更新日:2024-04-24
識別子（ID）:4-[(2S)-2-amino-3-hydroxypropyl]phenol
5XU
5XU
表記:(2~{S})-2-azanylpropanal
組成式:C3 H7 N O
SMILES:C[CH](N)C=O
InChi:InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1
別名:Ala-aldehyde
定義日:2015-12-25
最終更新日:2024-04-24
公開日:2016-02-10
識別子（ID）:(2~{S})-2-azanylpropanal
30F
30F
表記:(2Z)-2-amino-3-selanylprop-2-enoic acid
組成式:C3 H5 N O2 Se
SMILES:O=C(O)/C(N)=C/[SeH]
InChi:InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-
定義日:2014-05-06
最終更新日:2024-04-24
公開日:2015-03-04
識別子（ID）:(2Z)-2-amino-3-selanylprop-2-enoic acid
CHM
CHM
表記:1,3-DICHLORO-PROPAN-2-ONE
組成式:C3 H4 Cl2 O
SMILES:ClCC(=O)CCl
InChi:InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
別名:Bis(chloromethyl) ketone
定義日:2002-11-15
最終更新日:2024-04-24
識別子（ID）:1,3-dichloropropan-2-one
9E7
9E7
表記:N~6~-(sulfanylmethyl)-L-lysine
組成式:C7 H16 N2 O2 S
SMILES:C(O)(C(N)CCCCNCS)=O
InChi:InChI=1S/C7H16N2O2S/c8-6(7(10)11)3-1-2-4-9-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1
定義日:2017-04-24
最終更新日:2024-04-24
公開日:2018-04-25
識別子（ID）:N~6~-(sulfanylmethyl)-L-lysine
DBB
DBB
表記:D-ALPHA-AMINOBUTYRIC ACID
組成式:C4 H9 N O2
SMILES:O=C(O)C(N)CC
InChi:InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
定義日:2008-10-17
最終更新日:2024-04-24
識別子（ID）:(2R)-2-aminobutanoic acid
TW3
TW3
表記:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
組成式:C26 H42 N7 O17 P3 S
SMILES:CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20+,21-,25-/m0/s1
定義日:2023-05-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
K4R
K4R
表記:1H-indazole-3-carbonitrile
組成式:C8 H5 N3
SMILES:N#Cc1n[NH]c2ccccc21
InChi:InChI=1S/C8H5N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,(H,10,11)
定義日:2023-08-10
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1H-indazole-3-carbonitrile
YV6
YV6
表記:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
組成式:C24 H36 N4 O6 S
SMILES:O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
InChi:InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
定義日:2023-02-22
最終更新日:2024-04-19
公開日:2023-08-16
識別子（ID）:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
ZJU
ZJU
表記:N-SUCCINYL-ASPARTIC ACID
組成式:C8 H11 N O7
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
別名:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
K6C
K6C
表記:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
組成式:C26 H27 N5 O3
SMILES:CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
InChi:InChI=1S/C26H27N5O3/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4/h5-12,15-17H,13-14H2,1-4H3
定義日:2023-08-10
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
ZKO
ZKO
表記:N-SUCCINYL-GLUTAMINE
組成式:C9 H14 N2 O6
SMILES:NC(=O)CC[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:InChI=1S/C9H14N2O6/c10-6(12)2-1-5(9(16)17)11-7(13)3-4-8(14)15/h5H,1-4H2,(H2,10,12)(H,11,13)(H,14,15)(H,16,17)/t5-/m0/s1
別名:5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid
YH8
YH8
表記:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
組成式:C32 H33 F3 N8 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
定義日:2023-06-16
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
YHC
YHC
表記:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
組成式:C31 H31 Cl F3 N9 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
定義日:2023-06-16
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
ZLF
ZLF
表記:S-(1-FLUORO-3,5-DIMETHYLBENZENE)-CYSTEINE
組成式:C11 H14 F N O2 S
SMILES:Cc1cc(F)cc(CSC[CH](N)C(O)=O)c1
InChi:InChI=1S/C11H14FNO2S/c1-7-2-8(4-9(12)3-7)5-16-6-10(13)11(14)15/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
別名:2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid

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件を2024-08-07に公開中

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