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VCC
VCC
表記:1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
組成式:C11 H8 F3 N3 O2
SMILES:Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F
InChi:InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)
定義日:2023-09-11
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
VIW
VIW
表記:3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
組成式:C18 H15 N3 O2
SMILES:Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
InChi:InChI=1S/C18H15N3O2/c19-10-14-12(5-3-6-16(14)20)15-11-21(9-8-18(22)23)17-7-2-1-4-13(15)17/h1-7,11H,8-9,20H2,(H,22,23)
定義日:2023-09-13
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
VJ7
VJ7
表記:3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
組成式:C24 H22 N2 O4 S
SMILES:Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(Oc3ccccc3)cc2)c4ccccc14
InChi:InChI=1S/C24H22N2O4S/c1-18-17-26(23-10-6-5-9-22(18)23)16-15-24(27)25-31(28,29)21-13-11-20(12-14-21)30-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,25,27)
定義日:2023-09-13
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
D2I
D2I
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
組成式:C20 H26 O5
SMILES:COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
InChi:InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
D5R
D5R
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C14 H22 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
D7O
D7O
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
組成式:C16 H22 O5
SMILES:COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
InChi:InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
DC6
DC6
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C14 H22 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m0/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
WE3
WE3
表記:~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide
組成式:C17 H14 N2 O7
SMILES:Oc1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N+]([O-])=O)OC2=O
InChi:InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1
別名:Obafluorin
定義日:2023-09-30
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide
DOU
DOU
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
組成式:C11 H18 N5 O12 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
WOF
WOF
表記:8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
組成式:C23 H29 N7 O6 S
SMILES:O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
InChi:InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1
定義日:2023-10-09
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
WR8
WR8
表記:N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
組成式:C17 H21 N7 S
SMILES:CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1
InChi:InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
定義日:2023-10-10
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
DVI
DVI
表記:methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C33 H32 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33-/m0/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:methyl (1~{S},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
E2A
E2A
表記:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
X3L
X3L
表記:(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
組成式:C22 H27 N7 O
SMILES:CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
InChi:InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
定義日:2023-10-20
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
EAI
EAI
表記:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C17 H20 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m0/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
EI0
EI0
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
組成式:C20 H26 O5
SMILES:CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(CCC1=O)C(=O)OC
InChi:InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20-/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
EIF
EIF
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C11 H15 F N5 O7 P
SMILES:C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H15FN5O7P/c1-11(12)6(18)4(2-23-25(20,21)22)24-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
VVH
VVH
表記:5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
組成式:C32 H29 F2 N3 O5
SMILES:OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N
InChi:InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2
定義日:2023-04-05
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
YF5
YF5
表記:Agmatinamic acid
組成式:C10 H22 N4 O5
SMILES:N[CH](CCCNC(N)=N)[CH](O)C[CH](O)[CH](O)C(O)=O
InChi:InChI=1S/C10H22N4O5/c11-5(2-1-3-14-10(12)13)6(15)4-7(16)8(17)9(18)19/h5-8,15-17H,1-4,11H2,(H,18,19)(H4,12,13,14)/t5-,6+,7+,8-/m1/s1
別名:(2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid
定義日:2023-12-04
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(2~{R},3~{S},5~{S},6~{R})-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid
YFQ
YFQ
表記:beta-N-methylamino-L-alanine
組成式:C4 H10 N2 O2
SMILES:CNC[CH](N)C(O)=O
InChi:InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
別名:(2S)-2-azanyl-3-(methylamino)propanoic acid
定義日:2023-12-04
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(2~{S})-2-azanyl-3-(methylamino)propanoic acid
YFZ
YFZ
表記:(-)-Galantinic acid
組成式:C7 H15 N O5
SMILES:N[CH](CO)[CH](O)C[CH](O)CC(O)=O
InChi:InChI=1S/C7H15NO5/c8-5(3-9)6(11)1-4(10)2-7(12)13/h4-6,9-11H,1-3,8H2,(H,12,13)/t4-,5-,6-/m0/s1
別名:(3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid
定義日:2023-12-04
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(3~{S},5~{S},6~{S})-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid
9RI
9RI
表記:N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine
組成式:C14 H26 N2 O2
SMILES:CN(CCCCC(N)C(=O)O)C1CC2CCC1C2
InChi:InChI=1S/C14H26N2O2/c1-16(7-3-2-4-12(15)14(17)18)13-9-10-5-6-11(13)8-10/h10-13H,2-9,15H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1
定義日:2021-10-26
最終更新日:2024-07-16
公開日:2021-11-17
識別子（ID）:N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine
GFX
GFX
表記:methyl 4-fluoro-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate, radical
組成式:C10 H16 F N O3
SMILES:FC1=C(C(=O)OC)C(C)(C)N(O)C1(C)C
InChi:InChI=1S/C10H16FNO3/c1-9(2)6(8(13)15-5)7(11)10(3,4)12(9)14/h14H,1-5H3
定義日:2023-07-20
最終更新日:2024-07-15
公開日:2024-06-05
識別子（ID）:methyl 4-fluoro-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate
ZKR
ZKR
表記:[5-(trifluoromethyl)thiophen-2-yl]boronic acid
組成式:C5 H4 B F3 O2 S
SMILES:FC(F)(F)c1ccc(s1)B(O)O
InChi:InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
定義日:2023-06-28
最終更新日:2024-07-12
公開日:2024-07-17
識別子（ID）:[5-(trifluoromethyl)thiophen-2-yl]boronic acid
ZQT
ZQT
表記:9H-xanthene-1,3,6,8-tetrol
組成式:C13 H10 O5
SMILES:Oc1cc(O)cc2Oc3cc(O)cc(O)c3Cc21
InChi:InChI=1S/C13H10O5/c14-6-1-10(16)8-5-9-11(17)2-7(15)4-13(9)18-12(8)3-6/h1-4,14-17H,5H2
定義日:2023-07-03
最終更新日:2024-07-12
公開日:2024-07-17
識別子（ID）:9H-xanthene-1,3,6,8-tetrol

225681

件を2024-10-02に公開中

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