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C0X
C0X
表記:(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
組成式:C20 H35 O7 P
SMILES:CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
InChi:InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13+/t19-/m0/s1
定義日:2019-04-04
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-3-dimethoxyphosphoryloxy-2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
TWB
TWB
表記:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
組成式:C12 H13 O5 P
SMILES:Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
InChi:InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(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）:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
P9T
P9T
表記:[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
組成式:C10 H7 F2 O5 P
SMILES:C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
InChi:InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(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）:[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
JK8
JK8
表記:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
組成式:C21 H17 Cl N2 O2
SMILES:NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
InChi:InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
定義日:2019-03-06
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
JNB
JNB
表記:~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
組成式:C19 H21 N O6
SMILES:OC[CH]1O[CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C19H21NO6/c21-10-14-15(22)16(23)17(24)19(26-14)20-18(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,21-24H,10H2,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1
定義日:2019-03-13
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
JR3
JR3
表記:2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
組成式:C24 H28 Cl Ir N4 O5 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12
定義日:2019-01-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
JR8
JR8
表記:4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
組成式:C25 H31 Cl Ir N3 O4 S
SMILES:[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2
InChi:InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23
定義日:2019-01-11
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
B1U
B1U
表記:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C17 H17 N7 O9 S
SMILES:[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
B1X
B1X
表記:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C18 H17 N7 O7 S
SMILES:c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
B4O
B4O
表記:6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
組成式:C12 H17 N O2
SMILES:CC1=CC(=O)N(O)C(=C1)C2CCCCC2
InChi:InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
定義日:2019-01-11
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
O5E
O5E
表記:(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
組成式:C15 H14 N6 O
SMILES:C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
InChi:InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1
定義日:2018-08-22
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
VKE
VKE
表記:[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
組成式:C11 H9 O7 P
SMILES:C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
T6Z
T6Z
表記:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C11 H12 N O4 P
SMILES:CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(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）:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
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
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
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
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
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
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
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
EJW
EJW
表記:(3-phenyl-1,2-oxazol-5-yl)methylazanium
組成式:C10 H11 N2 O
SMILES:[NH3+]Cc1onc(c1)c2ccccc2
InChi:InChI=1S/C10H10N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1
定義日:2018-03-23
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:(3-phenyl-1,2-oxazol-5-yl)methylazanium

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