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YKG
YKG
表記:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
組成式:C11 H10 Br O5 P
SMILES:Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
InChi:InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
YSC
YSC
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
組成式:C18 H23 N5 O9 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
InChi:InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
定義日:2018-08-13
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
YSU
YSU
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
組成式:C18 H22 N4 O10 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
InChi:InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1
定義日:2018-08-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
HJ5
HJ5
表記:[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
組成式:C24 H32 N3 O4 P
SMILES:[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
InChi:InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1
定義日:2018-12-07
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
HLV
HLV
表記:2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
組成式:C14 H13 N O2
SMILES:c12cc(ccc1oc3c2cccc3)OCCN
InChi:InChI=1S/C14H13NO2/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h1-6,9H,7-8,15H2
定義日:2018-07-12
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
HMJ
HMJ
表記:2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
組成式:C16 H17 N O2
SMILES:c1c(OCCN(C)C)ccc3c1c2c(cccc2)o3
InChi:InChI=1S/C16H17NO2/c1-17(2)9-10-18-12-7-8-16-14(11-12)13-5-3-4-6-15(13)19-16/h3-8,11H,9-10H2,1-2H3
定義日:2018-07-12
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
HMV
HMV
表記:2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
組成式:C16 H18 N2 O
SMILES:c1c(ccc3c1c2ccccc2n3)OCCN(C)C
InChi:InChI=1S/C16H18N2O/c1-18(2)9-10-19-12-7-8-16-14(11-12)13-5-3-4-6-15(13)17-16/h3-8,11,17H,9-10H2,1-2H3
定義日:2018-07-12
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
GQB
GQB
表記:~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
組成式:C17 H16 N4 O S
SMILES:NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
InChi:InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)
定義日:2018-10-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
GQY
GQY
表記:2-methoxy-4-morpholin-4-yl-aniline
組成式:C11 H16 N2 O2
SMILES:COc1cc(ccc1N)N2CCOCC2
InChi:InChI=1S/C11H16N2O2/c1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h2-3,8H,4-7,12H2,1H3
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-methoxy-4-morpholin-4-yl-aniline
GRV
GRV
表記:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
組成式:C13 H17 N3 O
SMILES:CC(C)CNC(=O)c1n2ccccc2nc1C
InChi:InChI=1S/C13H17N3O/c1-9(2)8-14-13(17)12-10(3)15-11-6-4-5-7-16(11)12/h4-7,9H,8H2,1-3H3,(H,14,17)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
GT4
GT4
表記:~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide
組成式:C9 H11 N O3
SMILES:COCC(=O)Nc1ccc(O)cc1
InChi:InChI=1S/C9H11NO3/c1-13-6-9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,6H2,1H3,(H,10,12)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide
GT7
GT7
表記:2-cyano-~{N}-cyclohexyl-ethanamide
組成式:C9 H14 N2 O
SMILES:O=C(CC#N)NC1CCCCC1
InChi:InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-cyano-~{N}-cyclohexyl-ethanamide
GTJ
GTJ
表記:~{N}-(1-propylbenzimidazol-2-yl)propanamide
組成式:C13 H17 N3 O
SMILES:CCCn1c(NC(=O)CC)nc2ccccc12
InChi:InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-(1-propylbenzimidazol-2-yl)propanamide
GUG
GUG
表記:~{N}-propan-2-ylquinoline-2-carboxamide
組成式:C13 H14 N2 O
SMILES:CC(C)NC(=O)c1ccc2ccccc2n1
InChi:InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-propan-2-ylquinoline-2-carboxamide
GUV
GUV
表記:1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
組成式:C13 H14 N4 O
SMILES:CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
InChi:InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
GV4
GV4
表記:2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
組成式:C9 H12 N4 O
SMILES:Cn1nc(C)c(NC(=O)CC#N)c1C
InChi:InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
GVV
GVV
表記:~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
組成式:C10 H13 N O2
SMILES:CCC(=O)Nc1ccc(C)cc1O
InChi:InChI=1S/C10H13NO2/c1-3-10(13)11-8-5-4-7(2)6-9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
GVY
GVY
表記:4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
組成式:C8 H7 N3 O S
SMILES:n2c(c1ccc(cc1)O)sc(N)n2
InChi:InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
GWA
GWA
表記:~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
組成式:C11 H14 N2 O3
SMILES:COCC(=O)Nc1cccc(NC(C)=O)c1
InChi:InChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
KFV
KFV
表記:[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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]ethylsulfanyl]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
組成式:C24 H38 N8 O19 P3 S
SMILES:n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(OP(OCC(C(C(=O)NCCC(=O)NCCSC(C(=[N+]([O-])[O-])C)=O)O)(C)C)(=O)O)(O)=O)OP(O)(O)=O
InChi:InChI=1S/C24H38N8O19P3S/c1-12(32(38)39)23(37)55-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H8-,25,26,27,28,29,33,36,37,38,39,40,41,42,43,44,45,46)/q-1/t13-,16-,17-,18+,22-/m1/s1
定義日:2018-12-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:[(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)
KG7
KG7
表記:(2E)-2-(hydroxyimino)propanoic acid
組成式:C3 H5 N O3
SMILES:O=C(O)C(=NO)C
InChi:InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+
定義日:2018-12-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:(2E)-2-(hydroxyimino)propanoic acid
KGJ
KGJ
表記:[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
組成式:C24 H39 N9 O19 P3
SMILES:n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O)O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C(C)=[N+]([O-])[O-])(O)=O)(O)=O)N
InChi:InChI=1S/C24H39N9O19P3/c1-12(33(39)40)21(37)28-7-6-26-14(34)4-5-27-22(38)18(36)24(2,3)9-49-55(46,47)52-54(44,45)48-8-13-17(51-53(41,42)43)16(35)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-11,13,16-18,23,35-36H,4-9H2,1-3H3,(H9-,25,26,27,28,29,30,34,37,38,39,40,41,42,43,44,45,46,47)/q-1/t13-,16-,17-,18+,23-/m1/s1
定義日:2018-12-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:[(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)
KOY
KOY
表記:5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
組成式:C26 H25 N5 O7
SMILES:c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C(O)=O)cccc3)=O)ccc4)C(O)C5O
InChi:InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)/t19-,21-,22-,25-/m1/s1
定義日:2019-01-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
MY7
MY7
表記:2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid
組成式:C18 H14 N4 O3
SMILES:CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
InChi:InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,15H,1H3,(H,19,20)(H,24,25)/t15-/m0/s1
定義日:2018-04-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid
9QO
9QO
表記:5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
組成式:C21 H28 N8 O2
SMILES:c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
InChi:InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
定義日:2018-06-21
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

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