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P8Y
P8Y
表記:(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol
組成式:C12 H25 N O5 S
SMILES:C(CS(CC1NCC(C(C1O)O)O)(=O)=O)CC(C)C
InChi:InChI=1S/C12H25NO5S/c1-8(2)4-3-5-19(17,18)7-9-11(15)12(16)10(14)6-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1
定義日:2019-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol
P9V
P9V
表記:(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
組成式:C8 H17 N O3 S
SMILES:CSCCC1NCC(C(C1O)O)O
InChi:InChI=1S/C8H17NO3S/c1-13-3-2-5-7(11)8(12)6(10)4-9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1
定義日:2019-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
POJ
POJ
表記:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
組成式:C23 H27 F3 N4 O4 S
SMILES:c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
InChi:InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
定義日:2019-08-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
MUK
MUK
表記:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
組成式:C12 H13 N3
SMILES:Cc1cc(C)nc(Nc2ccccc2)n1
InChi:InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
定義日:2019-10-24
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
QKY
QKY
表記:(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one
組成式:C18 H25 N3 O
SMILES:N1=C(N)N(C)C(=O)C1(c2ccccc2)CCC3CCCCC3
InChi:InChI=1S/C18H25N3O/c1-21-16(22)18(20-17(21)19,15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H2,19,20)/t18-/m1/s1
定義日:2019-11-12
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one
QL1
QL1
表記:(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
組成式:C21 H27 N3 O2
SMILES:N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C
InChi:InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1
定義日:2019-11-12
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
QME
QME
表記:2-[(2~{R})-piperidin-2-yl]-1~{H}-indole
組成式:C13 H16 N2
SMILES:C1CC[CH](NC1)c2[nH]c3ccccc3c2
InChi:InChI=1S/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t12-/m1/s1
定義日:2020-06-30
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-[(2~{R})-piperidin-2-yl]-1~{H}-indole
6BV
6BV
表記:(2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
組成式:C12 H22 O10 S
SMILES:OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1
定義日:2019-10-02
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
8Y1
8Y1
表記:6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
組成式:C20 H19 N3 O S
SMILES:NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4
InChi:InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1
定義日:2017-03-18
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
8ZO
8ZO
表記:prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
組成式:C12 H12 O4 S
SMILES:C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12
InChi:InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1
定義日:2017-11-13
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:prop-2-enyl (3~{R})-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
91A
91A
表記:6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
組成式:C18 H23 N3 O S
SMILES:C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
InChi:InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1
定義日:2017-03-27
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
CJA
CJA
表記:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
組成式:C17 H20 N2 O S3
SMILES:c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
InChi:InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
定義日:2017-09-26
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
BV6
BV6
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
組成式:C18 H25 N O12 S
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O
InChi:InChI=1S/C18H25NO12S/c20-5-9-11(22)13(24)14(25)18(31-9)32-16-12(23)10(6-21)30-17(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11-,12+,13+,14-,15+,16+,17-,18+/m1/s1
定義日:2019-03-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
DO6
DO6
表記:(6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
組成式:C20 H20 O7
SMILES:COc1ccc2c(oc(C)c2C(=O)c3cc(OC)c(OC)c(OC)c3)c1O
InChi:InChI=1S/C20H20O7/c1-10-16(12-6-7-13(23-2)18(22)19(12)27-10)17(21)11-8-14(24-3)20(26-5)15(9-11)25-4/h6-9,22H,1-5H3
定義日:2019-08-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
G8F
G8F
表記:3-methoxybenzenesulfonamide
組成式:C7 H9 N O3 S
SMILES:COc1cccc(c1)[S](N)(=O)=O
InChi:InChI=1S/C7H9NO3S/c1-11-6-3-2-4-7(5-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
定義日:2020-08-05
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:3-methoxybenzenesulfonamide
G8L
G8L
表記:quinoline-8-sulfonamide
組成式:C9 H8 N2 O2 S
SMILES:N[S](=O)(=O)c1cccc2cccnc12
InChi:InChI=1S/C9H8N2O2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H2,10,12,13)
定義日:2020-08-05
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:quinoline-8-sulfonamide
G8O
G8O
表記:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
組成式:C13 H12 O4 S
SMILES:COc1cc(OC)c(cc1C(O)=O)c2sccc2
InChi:InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)
定義日:2020-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
X99
X99
表記:2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
組成式:C20 H21 F2 N3 O4
SMILES:FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4
InChi:InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
定義日:2008-10-09
最終更新日:2020-08-12
識別子（ID）:2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-isoindole-1,3(2H)-dione
RV7
RV7
表記:4-amino-4,6-dideoxy-alpha-D-glucopyranose
組成式:C6 H13 N O4
SMILES:C1(OC(C(C(C1O)O)N)C)O
InChi:InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6+/m1/s1
定義日:2020-02-26
最終更新日:2020-08-11
公開日:2020-07-29
識別子（ID）:4-amino-4,6-dideoxy-alpha-D-glucopyranose
L1L
L1L
表記:2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
組成式:C6 H14 N O8 P
SMILES:N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
別名:[(2R,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] dihydrogen phosphate
定義日:2016-02-09
最終更新日:2020-08-11
公開日:2016-08-10
識別子（ID）:[(2R,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] dihydrogen phosphate
TWG
TWG
表記:6-thio-alpha-D-mannopyranose
組成式:C6 H12 O5 S
SMILES:C1(OC(C(C(C1O)O)O)CS)O
InChi:InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1
定義日:2020-04-01
最終更新日:2020-08-11
公開日:2020-07-29
識別子（ID）:6-thio-alpha-D-mannopyranose
GPO
GPO
表記:4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
組成式:C7 H15 O10 P
SMILES:O=P(O)(O)OC1C(OC(O)C(O)C1O)C(O)CO
InChi:InChI=1S/C7H15O10P/c8-1-2(9)5-6(17-18(13,14)15)3(10)4(11)7(12)16-5/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1
別名:4-O-phosphono-D-glycero-beta-D-manno-heptose
定義日:2008-03-28
最終更新日:2020-08-11
識別子（ID）:4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
UOY
UOY
表記:4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine
組成式:C19 H22 N2 O4
SMILES:C(=O)(c1cnc(cc1)Oc2ccccc2)NC(C(=O)O)CC(C)(C)C
InChi:InChI=1S/C19H22N2O4/c1-19(2,3)11-15(18(23)24)21-17(22)13-9-10-16(20-12-13)25-14-7-5-4-6-8-14/h4-10,12,15H,11H2,1-3H3,(H,21,22)(H,23,24)/t15-/m0/s1
定義日:2020-05-26
最終更新日:2020-08-07
公開日:2020-08-12
識別子（ID）:4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine
KY3
KY3
表記:(1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid
組成式:C13 H18 O4 S
SMILES:CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc2
InChi:InChI=1S/C13H18O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-5,8-11H,6-7H2,1-2H3,(H,14,15)/t8-,9+,10+,11+/m1/s1
定義日:2019-11-27
最終更新日:2020-08-07
公開日:2020-08-12
識別子（ID）:(1~{S},2~{S},4~{S},5~{R})-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid
UP4
UP4
表記:N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine
組成式:C15 H19 Cl2 N O3
SMILES:C(NC(c1cc(Cl)cc(Cl)c1)=O)(C(=O)O)CCC(C)(C)C
InChi:InChI=1S/C15H19Cl2NO3/c1-15(2,3)5-4-12(14(20)21)18-13(19)9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1
定義日:2020-05-26
最終更新日:2020-08-07
公開日:2020-08-12
識別子（ID）:N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine

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