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E7L
E7L
表記:S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate
組成式:C10 H20 N2 O2 S
SMILES:CC(C)C[CH](N)C(=O)SCCNC(C)=O
InChi:InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m1/s1
定義日:2019-11-11
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:~{S}-(2-acetamidoethyl) (2~{R})-2-azanyl-4-methyl-pentanethioate
KAS
KAS
表記:3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
組成式:C10 H11 B N3 O7 P
SMILES:OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
InChi:InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)
定義日:2019-08-16
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
KFS
KFS
表記:[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
組成式:C16 H13 N O3
SMILES:c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2
InChi:InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
定義日:2018-12-03
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
D4R
D4R
表記:(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
組成式:C19 H21 N O3
SMILES:COC1=CC=C2[CH]3Cc4ccc(OC)c5O[CH]1[C]2(CCN3C)c45
InChi:InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
別名:Thebaine
定義日:2019-06-27
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:(4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline
EQL
EQL
表記:1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid
組成式:C14 H7 N O6
SMILES:OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23
InChi:InChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17)
定義日:2020-01-21
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid
EQR
EQR
表記:3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
組成式:C14 H12 N4 O5
SMILES:OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O)C2=NC1=O
InChi:InChI=1S/C14H12N4O5/c19-11(20)6-5-8-13(23)15-14-17(7-12(21)22)9-3-1-2-4-10(9)18(14)16-8/h1-4H,5-7H2,(H,19,20)(H,21,22)
定義日:2020-01-21
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
EQX
EQX
表記:4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid
組成式:C14 H14 N6 O3
SMILES:Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1
InChi:InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23)
定義日:2020-01-21
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid
ER6
ER6
表記:(3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid
組成式:C17 H17 N3 O2
SMILES:OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cccc24
InChi:InChI=1S/C17H17N3O2/c21-17(22)12-5-3-9-19(11-12)16-15-8-4-10-20(15)14-7-2-1-6-13(14)18-16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,21,22)/t12-/m1/s1
定義日:2020-01-21
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:(3~{R})-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid
ER9
ER9
表記:3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid
組成式:C12 H9 N7 O3
SMILES:OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1
InChi:InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18)
定義日:2020-01-21
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:3-[[5-(1,2,4-triazol-4-yl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]benzoic acid
ERF
ERF
表記:phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid
組成式:C7 H9 B N3 O5 P S
SMILES:OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O
InChi:InChI=1S/C7H9BN3O5PS/c12-8(16-17(13,14)15)5-11-3-7(9-10-11)6-1-2-18-4-6/h1-4,12H,5H2,(H2,13,14,15)
定義日:2019-08-16
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid
OZK
OZK
表記:3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide
組成式:C28 H29 N7 O3
SMILES:CC(C)(N)CC(=O)N[CH]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O
InChi:InChI=1S/C28H29N7O3/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34)/t22-/m1/s1
定義日:2020-04-12
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide
OZQ
OZQ
表記:5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid
組成式:C22 H23 N O5 S
SMILES:CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(O)=O
InChi:InChI=1S/C22H23NO5S/c1-4-15-7-6-8-16(5-2)21(15)23-29(26,27)20-10-9-17(11-14(20)3)19-12-18(13-28-19)22(24)25/h6-13,23H,4-5H2,1-3H3,(H,24,25)
定義日:2020-04-12
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid
P1K
P1K
表記:phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
組成式:C6 H11 B F3 N4 O7 P S
SMILES:OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O
InChi:InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18)
定義日:2019-08-16
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
LMK
LMK
表記:trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium
組成式:C46 H94 N O7
SMILES:CCCCCCCCCCCCCCCCC[CH](O)OC[CH](COCC[CH](C(O)=O)[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-45,48-49H,6-41H2,1-5H3/p+1/t42-,43+,44+,45-/m0/s1
定義日:2019-08-27
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium
QLV
QLV
表記:N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
組成式:C15 H20 F2 N2 O3 S
SMILES:c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O
InChi:InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+
定義日:2019-11-15
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
QSJ
QSJ
表記:(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
組成式:C20 H20 Cl N O4
SMILES:c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C
InChi:InChI=1S/C20H20ClNO4/c1-12-9-16(22-11-17(23)18(24)20(22)25)10-14(19(12)26-2)6-3-13-4-7-15(21)8-5-13/h3-10,17-18,23-24H,11H2,1-2H3/b6-3+/t17-,18-/m1/s1
定義日:2019-12-16
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
QXD
QXD
表記:5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
組成式:C29 H43 N8 O13 P S2
SMILES:C(C(=O)NCCC(NCCSC(CS(NCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)O)(=O)=O)c4cccc(c4)O)=O)(C(C)(C)COP(O)(O)=O)O
InChi:InChI=1S/C29H43N8O13PS2/c1-29(2,13-49-51(44,45)46)24(42)27(43)32-7-6-20(39)31-8-9-52-19(16-4-3-5-17(38)10-16)12-53(47,48)36-11-18-22(40)23(41)28(50-18)37-15-35-21-25(30)33-14-34-26(21)37/h3-5,10,14-15,18-19,22-24,28,36,38,40-42H,6-9,11-13H2,1-2H3,(H,31,39)(H,32,43)(H2,30,33,34)(H2,44,45,46)/t18-,19+,22-,23-,24+,28-/m1/s1
定義日:2020-01-13
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
QXG
QXG
表記:5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
組成式:C17 H20 N8 O7 S
SMILES:n3(C1OC(C(O)C1O)CNS(NC(c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34
InChi:InChI=1S/C17H20N8O7S/c18-10-7(2-1-3-8(10)26)16(29)24-33(30,31)23-4-9-12(27)13(28)17(32-9)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,9,12-13,17,23,26-28H,4,18H2,(H,24,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1
定義日:2020-01-13
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
QXP
QXP
表記:5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
組成式:C17 H20 N8 O6 S
SMILES:C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O
InChi:InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
定義日:2020-01-13
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:5'-{[(2-aminobenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
R2V
R2V
表記:5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine
組成式:C17 H19 N7 O7 S
SMILES:n1(cnc2c(N)ncnc12)C3OC(C(O)C3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O
InChi:InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-2-1-3-9(25)4-8/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
定義日:2020-01-28
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine
ODZ
ODZ
表記:2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
組成式:C14 H17 N O4
SMILES:C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O
InChi:InChI=1S/C14H17NO4/c1-10(17)8-14(2,9-16)15-13(19)7-11-3-5-12(18)6-4-11/h3-6,9,17-18H,1,7-8H2,2H3,(H,15,19)/t14-/m0/s1
定義日:2020-02-28
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
OEE
OEE
表記:~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
組成式:C11 H19 N O4
SMILES:CC(C)(C)OC(=O)N[C](C)(CC(O)=C)C=O
InChi:InChI=1S/C11H19NO4/c1-8(14)6-11(5,7-13)12-9(15)16-10(2,3)4/h7,14H,1,6H2,2-5H3,(H,12,15)/t11-/m0/s1
定義日:2020-02-28
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
R7S
R7S
表記:6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
組成式:C21 H24 F N5 O2 S
SMILES:CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
InChi:InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1
定義日:2020-02-06
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
S7E
S7E
表記:4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
組成式:C26 H32 N12 O5
SMILES:Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[CH](N)C=O
InChi:InChI=1S/C26H32N12O5/c1-35-9-15(28)7-17(35)23(40)30-16-8-18(36(2)10-16)24(41)33-19-11-38(4)22(32-19)26(43)34-20-12-37(3)21(31-20)25(42)29-6-5-14(27)13-39/h7-14H,5-6,27-28H2,1-4H3,(H,29,42)(H,30,40)(H,33,41)(H,34,43)/t14-/m0/s1
定義日:2020-03-18
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
PKV
PKV
表記:[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
組成式:C11 H16 B N4 O7 P S
SMILES:Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2
InChi:InChI=1S/C11H16BN4O7PS/c1-9-2-4-11(5-3-9)25(21,22)13-6-10-7-16(15-14-10)8-12(17)23-24(18,19)20/h2-5,7,13,17H,6,8H2,1H3,(H2,18,19,20)
定義日:2019-08-16
最終更新日:2020-06-19
公開日:2020-06-24
識別子（ID）:[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

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件を2024-07-17に公開中

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