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TXJ
TXJ
表記:[(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid
組成式:C8 H16 N3 O12 P3
SMILES:NC1=NC(=O)N(C[CH](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1
InChi:InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1
定義日:2023-05-10
最終更新日:2024-05-03
公開日:2024-05-08
識別子（ID）:[(2~{S})-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid
U5D
U5D
表記:2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
組成式:C23 H20 N2 O4
SMILES:CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3
定義日:2023-05-17
最終更新日:2024-05-03
公開日:2024-05-08
識別子（ID）:2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
U7O
U7O
表記:5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
組成式:C18 H22 N4 O3
SMILES:CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O
InChi:InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3
定義日:2023-05-24
最終更新日:2024-05-03
公開日:2024-05-08
識別子（ID）:5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
YOP
YOP
表記:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
組成式:C8 H12 N2 O2
SMILES:O=C1NC=CC=C1CC(N)CO
InChi:InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
定義日:2021-03-17
最終更新日:2024-04-30
公開日:2021-08-25
識別子（ID）:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one
R5P
R5P
表記:RIBOSE-5-PHOSPHATE
組成式:C5 H11 O8 P
SMILES:O=P(OCC(O)C(O)C(O)C=O)(O)O
InChi:InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
定義日:2001-06-19
最終更新日:2024-04-30
識別子（ID）:5-O-phosphono-D-ribose
9R4
9R4
表記:D-gamma-glutamyl-2-methyl-L-alanine
組成式:C9 H16 N2 O5
SMILES:NC(CCC(NC(C)(C(O)=O)C)=O)C(O)=O
InChi:InChI=1S/C9H16N2O5/c1-9(2,8(15)16)11-6(12)4-3-5(10)7(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-/m1/s1
定義日:2017-06-01
最終更新日:2024-04-30
公開日:2017-11-15
識別子（ID）:D-gamma-glutamyl-2-methyl-L-alanine
1CC
1CC
表記:5-carboxy-2'-deoxycytidine monophosphate
組成式:C10 H14 N3 O9 P
SMILES:O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
定義日:2011-11-17
最終更新日:2024-04-29
識別子（ID）:5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate)
ZXJ
ZXJ
表記:(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
組成式:C15 H14 O2 S
SMILES:O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1
InChi:InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
定義日:2023-07-07
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
ZJT
ZJT
表記:(9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
組成式:C13 H9 F O2 S
SMILES:O=C(O)c1cc2CCc3cc(F)ccc3c2s1
InChi:InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16)
定義日:2023-06-27
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
VHL
VHL
表記:Tricarbonyl di(imidazole) rhenium(I)
組成式:C9 H6 N4 O3 Re
SMILES:[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2
InChi:InChI=1S/2C3H3N2.3CO.Re/c2*1-2-5-3-4-1
別名:di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
定義日:2023-09-12
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
VLX
VLX
表記:(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
組成式:C11 H20 N2 O2
SMILES:CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1
InChi:InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
定義日:2023-07-28
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
VZW
VZW
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
組成式:C24 H23 F N4 O6 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
InChi:InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
W0E
W0E
表記:3-azanyl-5-methyl-phenol
組成式:C7 H9 N O
SMILES:Cc1cc(N)cc(O)c1
InChi:InChI=1S/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:3-azanyl-5-methyl-phenol
W0K
W0K
表記:~{N}-(2-sulfanylethyl)ethanamide
組成式:C4 H9 N O S
SMILES:CC(=O)NCCS
InChi:InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:~{N}-(2-sulfanylethyl)ethanamide
W0O
W0O
表記:1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C23 H24 N6 O
SMILES:CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:InChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
W1O
W1O
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
組成式:C25 H26 F N5 O6 S
SMILES:N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1
InChi:InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)
定義日:2023-04-24
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
W2W
W2W
表記:7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
組成式:C26 H28 F N7 O3 S
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
InChi:InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
定義日:2023-04-26
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
W53
W53
表記:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
組成式:C23 H26 N8 O
SMILES:NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3
InChi:InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31)
定義日:2023-09-25
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
WRU
WRU
表記:Mianserin
組成式:C18 H20 N2
SMILES:CN1CC2N(CC1)c1ccccc1Cc1ccccc21
InChi:InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
定義日:2023-10-10
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(5S,14bS)-2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
WUX
WUX
表記:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
組成式:C33 H54 O6
SMILES:C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O
InChi:InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1
定義日:2023-05-22
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
X1L
X1L
表記:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
組成式:C20 H23 F2 N3 O4 S
SMILES:FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
InChi:InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
定義日:2023-10-19
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
A1H14
A1H14
表記:Ibrutinib (unbound form)
組成式:C25 H24 N6 O2
SMILES:Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
InChi:InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1
別名:1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
定義日:2024-01-11
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
A1H2H
A1H2H
表記:(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
組成式:C9 H9 F N2 O4
SMILES:N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O
InChi:InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1
定義日:2024-01-18
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
A1H2I
A1H2I
表記:(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
組成式:C11 H12 N2 O4
SMILES:N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O
InChi:InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1
定義日:2024-01-18
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
X8L
X8L
表記:L-gulono-1,4-lactone
組成式:C6 H10 O6
SMILES:OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
別名:(3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
定義日:2023-10-25
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(3~{S},4~{R},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one

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