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WGT
WGT
表記:ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
組成式:C11 H11 N O2 S2
SMILES:CCOC(=O)c1c(csc1N)c2sccc2
InChi:InChI=1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
定義日:2016-03-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
PUD
PUD
表記:6-deoxy-L-psicose
組成式:C6 H12 O5
SMILES:C(O)(C(C)O)C(C(CO)=O)O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6+/m0/s1
定義日:2015-03-30
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:6-deoxy-L-psicose
P6B
P6B
表記:(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
組成式:C13 H15 N3 O2
SMILES:C3CN(Cc1onc(n1)c2ccccc2)CC3O
InChi:InChI=1S/C13H15N3O2/c17-11-6-7-16(8-11)9-12-14-13(15-18-12)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m0/s1
定義日:2016-03-15
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
NYK
NYK
表記:[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile
組成式:C10 H8 N2 O
SMILES:C(C#N)C1C(Nc2ccccc12)=O
InChi:InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1
定義日:2016-03-11
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:2-[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanenitrile
WQS
WQS
表記:2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
組成式:C10 H8 F N O3
SMILES:OC(=O)C[CH]1C(=O)Nc2ccc(F)cc12
InChi:InChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)/t7-/m0/s1
定義日:2016-03-09
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
5TQ
5TQ
表記:4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
組成式:C16 H17 F N2 O3
SMILES:OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2
InChi:InChI=1S/C16H17FN2O3/c17-10-3-4-11-12(8-10)16(22)18-14-5-7-19(9-13(11)14)6-1-2-15(20)21/h3-4,8H,1-2,5-7,9H2,(H,18,22)(H,20,21)
定義日:2015-11-30
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
5WH
5WH
表記:4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
組成式:C29 H27 F4 N7 O2
SMILES:C[CH]1CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
InChi:InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
定義日:2015-12-15
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
TGD
TGD
表記:1-deoxy-D-tagatose
組成式:C6 H12 O5
SMILES:CC(=O)C(O)C(O)C(CO)O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1
定義日:2015-03-26
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:1-deoxy-D-tagatose
TGJ
TGJ
表記:1-deoxy-L-tagatose
組成式:C6 H12 O5
SMILES:CC(C(C(O)C(CO)O)O)=O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m0/s1
定義日:2015-03-27
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:1-deoxy-L-tagatose
5YQ
5YQ
表記:2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
組成式:C16 H13 N5 O2
SMILES:OC(=O)c1ccnc(c1)c2ccnc(NCc3cccnc3)n2
InChi:InChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
定義日:2015-09-08
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
T20
T20
表記:3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
組成式:C26 H25 N5 O3
SMILES:O=N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccccc2)CN5CCCCC5
InChi:InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
定義日:2014-10-24
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
ONX
ONX
表記:N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide
組成式:C40 H79 N O2
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C=CCCCCCCCCCCCCCCC
InChi:InChI=1S/C40H79NO2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-40(43)41-38(3)39(42)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h34,36,38-39,42H,4-33,35,37H2,1-3H3,(H,41,43)/b36-34+/t38-,39+/m1/s1
定義日:2015-09-30
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide
KP6
KP6
表記:2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
組成式:C8 H14 N2 O
SMILES:OCCc1c(nn(c1C)C)C
InChi:InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
定義日:2015-07-09
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
N6Y
N6Y
表記:3-(pyridin-3-yl)aniline
組成式:C11 H10 N2
SMILES:c1cncc(c1)c2cc(N)ccc2
InChi:InChI=1S/C11H10N2/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-8H,12H2
定義日:2016-03-11
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:3-(pyridin-3-yl)aniline
L32
L32
表記:{[(2,7-dibromo-9H-fluoren-9-ylidene)amino]oxy}acetic acid
組成式:C15 H9 Br2 N O3
SMILES:Brc3ccc2c1ccc(cc1C(c2c3)=N/OCC(O)=O)Br
InChi:InChI=1S/C15H9Br2NO3/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)18-21-7-14(19)20/h1-6H,7H2,(H,19,20)
定義日:2015-09-30
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:{[(2,7-dibromo-9H-fluoren-9-ylidene)amino]oxy}acetic acid
L57
L57
表記:({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid
組成式:C15 H11 Cl2 N O3
SMILES:Clc2c(cc(/C(c1ccccc1)=NOCC(O)=O)cc2)Cl
InChi:InChI=1S/C15H11Cl2NO3/c16-12-7-6-11(8-13(12)17)15(18-21-9-14(19)20)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)/b18-15-
定義日:2015-10-07
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid
A1B
A1B
表記:1-deoxy-alpha-L-xylulofuranose-1,2-borate
組成式:C5 H10 B O6
SMILES:C21O[B-](OC1(OCC2O)C)(O)O
InChi:InChI=1S/C5H10BO6/c1-5-4(3(7)2-10-5)11-6(8,9)12-5/h3-4,7-9H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
定義日:2015-03-14
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:[1-deoxy-beta-L-xylulofuranosato(2-)-kappa~2~O~2~,O~3~](dihydroxy)borate(1-)
A2B
A2B
表記:L-xylulofuranose-1,2-borate
組成式:C5 H10 B O7
SMILES:OCC21C(O[B-](O1)(O)O)C(O)CO2
InChi:InChI=1S/C5H10BO7/c7-2-5-4(3(8)1-11-5)12-6(9,10)13-5/h3-4,7-10H,1-2H2/q-1/t3-,4+,5+/m0/s1
定義日:2015-03-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:dihydroxy[beta-L-xylulofuranosato(2-)-kappa~2~O~2~,O~3~]borate(1-)
67W
67W
表記:(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
組成式:C18 H15 N3 O3
SMILES:n3ccc(c1ccc(cc1)NC(c2ccccc2CC(O)=O)=O)n3
InChi:InChI=1S/C18H15N3O3/c22-17(23)11-13-3-1-2-4-15(13)18(24)20-14-7-5-12(6-8-14)16-9-10-19-21-16/h1-10H,11H2,(H,19,21)(H,20,24)(H,22,23)
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
67X
67X
表記:(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
組成式:C10 H14 N2 O2 S
SMILES:c12NCC(Cc1cccc2S(=O)(N)=O)C
InChi:InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
67Y
67Y
表記:2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
組成式:C12 H15 N O2
SMILES:C2(c1c(cccc1)CCC2)NC(CO)=O
InChi:InChI=1S/C12H15NO2/c14-8-12(15)13-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11,14H,3,5,7-8H2,(H,13,15)/t11-/m1/s1
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
68A
68A
表記:3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
組成式:C9 H8 N2 O3 S
SMILES:c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C
InChi:InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
68B
68B
表記:N-(pyrimidin-5-yl)benzamide
組成式:C11 H9 N3 O
SMILES:N(c1cncnc1)C(c2ccccc2)=O
InChi:InChI=1S/C11H9N3O/c15-11(9-4-2-1-3-5-9)14-10-6-12-8-13-7-10/h1-8H,(H,14,15)
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:N-(pyrimidin-5-yl)benzamide
68C
68C
表記:5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
組成式:C10 H7 N5 O2 S2
SMILES:c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O
InChi:InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
68D
68D
表記:{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
組成式:C16 H13 N3 O4 S
SMILES:c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3CC(O)=O)=O
InChi:InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)
定義日:2016-02-16
最終更新日:2016-03-18
公開日:2016-03-23
識別子（ID）:{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid

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