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A1BNA
A1BNA
表記:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
組成式:C18 H18 O8
SMILES:O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1
定義日:2025-01-02
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
A1BNB
A1BNB
表記:methyl 5-methyl-L-tryptophanate
組成式:C13 H16 N2 O2
SMILES:O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21
InChi:InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1
定義日:2025-01-02
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:methyl 5-methyl-L-tryptophanate
A1BNU
A1BNU
表記:N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine
組成式:C7 H13 N5
SMILES:CN(CCN)c1ccnc(N)n1
InChi:InChI=1S/C7H13N5/c1-12(5-3-8)6-2-4-10-7(9)11-6/h2,4H,3,5,8H2,1H3,(H2,9,10,11)
定義日:2025-01-08
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine
A1CAE
A1CAE
表記:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
組成式:C22 H28 N4 O5 S
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O
InChi:InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1
定義日:2025-04-22
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
A1CAF
A1CAF
表記:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
組成式:C21 H32 N4 O3
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)C1CCCCC1
InChi:InChI=1S/C21H32N4O3/c1-13(14-7-8-14)22-21(27)28-17-10-9-16(11-17)18-12-19(25-24-18)23-20(26)15-5-3-2-4-6-15/h12-17H,2-11H2,1H3,(H,22,27)(H2,23,24,25,26)/t13-,16+,17+/m0/s1
定義日:2025-04-22
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
A1CAI
A1CAI
表記:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
組成式:C21 H28 N4 O4
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1
InChi:InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1
定義日:2025-04-22
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
A1D8V
A1D8V
表記:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
組成式:C9 H11 Cl N2 O
SMILES:Clc1ccc(OC[CH]2CCN2)cn1
InChi:InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
定義日:2024-06-07
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
B7M
B7M
表記:(10E,12Z)-hexadeca-10,12-dienal
組成式:C16 H28 O
SMILES:O=CCCCCCCCCC=CC=C/CCC
InChi:InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+
定義日:2009-03-12
最終更新日:2025-04-24
識別子（ID）:(10E,12Z)-hexadeca-10,12-dienal
HY1
HY1
表記:PHENYLACETALDEHYDE
組成式:C8 H8 O
SMILES:O=CCc1ccccc1
InChi:InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
定義日:1999-08-26
最終更新日:2025-04-22
識別子（ID）:phenylacetaldehyde
A1I57
A1I57
表記:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C27 H35 F N4 O4 S
SMILES:C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C
InChi:InChI=1S/C27H35FN4O4S/c1-15(17-6-8-18(9-7-17)21-16(2)29-14-37-21)30-23(34)20-12-19(33)13-32(20)24(35)22(26(3,4)5)31-25(36)27(28)10-11-27/h6-9,14-15,19-20,22,33H,10-13H2,1-5H3,(H,30,34)(H,31,36)/t15-,19+,20-,22+/m0/s1
定義日:2025-03-17
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Y7Z
Y7Z
表記:UCL1684
組成式:C34 H30 N4
SMILES:C1Nc2cc[n](Cc3cccc(C[n]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27
InChi:InChI=1S/C34H30N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20,35-36H,21-24H2
定義日:2023-11-28
最終更新日:2025-04-18
公開日:2025-04-23
A1IER
A1IER
表記:(~{R})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
組成式:C16 H12 Cl N5 O
SMILES:O[CH](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cncn34
InChi:InChI=1S/C16H12ClN5O/c17-11-6-13-8-18-10-21(13)15(7-11)16(23)14-9-22(20-19-14)12-4-2-1-3-5-12/h1-10,16,23H
定義日:2024-06-14
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:(~{R})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
WPN
WPN
表記:~{N}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
組成式:C14 H18 Br Cl N2 O3 S
SMILES:ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Br)cc2
InChi:InChI=1S/C14H18BrClN2O3S/c15-12-1-3-13(4-2-12)22(20,21)18-7-5-11(6-8-18)10-17-14(19)9-16/h1-4,11H,5-10H2,(H,17,19)
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:~{N}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
WPW
WPW
表記:2-chloranyl-~{N}-[[1-(4-chloranyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
組成式:C14 H17 Cl2 F N2 O3 S
SMILES:Fc1cc(ccc1Cl)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C14H17Cl2FN2O3S/c15-8-14(20)18-9-10-3-5-19(6-4-10)23(21,22)11-1-2-12(16)13(17)7-11/h1-2,7,10H,3-6,8-9H2,(H,18,20)
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:2-chloranyl-~{N}-[[1-(4-chloranyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
WQ0
WQ0
表記:~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
組成式:C14 H17 Br Cl F N2 O3 S
SMILES:Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C14H17BrClFN2O3S/c15-12-2-1-11(7-13(12)17)23(21,22)19-5-3-10(4-6-19)9-18-14(20)8-16/h1-2,7,10H,3-6,8-9H2,(H,18,20)
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
WQ5
WQ5
表記:2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide
組成式:C15 H17 Cl F4 N2 O3 S
SMILES:Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C15H17ClF4N2O3S/c16-8-14(23)21-9-10-3-5-22(6-4-10)26(24,25)11-1-2-12(13(17)7-11)15(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,23)
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide
WQE
WQE
表記:1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
組成式:C15 H17 Br Cl F N2 O3 S
SMILES:Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C(=O)CCl)C2
InChi:InChI=1S/C15H17BrClFN2O3S/c16-12-3-2-11(6-13(12)18)24(22,23)20-5-1-4-15(10-20)8-19(9-15)14(21)7-17/h2-3,6H,1,4-5,7-10H2
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
WQX
WQX
表記:1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
組成式:C14 H15 Br Cl F N2 O4 S
SMILES:Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2
InChi:InChI=1S/C14H15BrClFN2O4S/c15-11-2-1-10(5-12(11)17)24(21,22)19-3-4-23-14(9-19)7-18(8-14)13(20)6-16/h1-2,5H,3-4,6-9H2
定義日:2023-10-10
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
A1IGZ
A1IGZ
表記:N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
組成式:C32 H31 F N8 O5 S2
SMILES:CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
InChi:InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-6-22(33)7-4-19)30-25(11-14-34-29(42)21-5-8-24-27(17-21)46-32(43)37-24)35-28-10-9-23(38-41(28)30)20-12-15-40(16-13-20)48(2,44)45/h3-10,17-18,20H,11-16H2,1-2H3,(H,34,42)(H,37,43)
別名:N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
定義日:2024-07-02
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:~{N}-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxamide
A1L1E
A1L1E
表記:NE52-QQ57
組成式:C24 H28 N6 O
SMILES:CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5
InChi:InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3
別名:2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
定義日:2024-05-01
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
A1L6M
A1L6M
表記:3-[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{Z})-[3-methyl-5-oxidanylidene-4-[(1~{S},4~{E},8~{Z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
組成式:C48 H62 N4 O8
SMILES:CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)[CH](O)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C3CCC(O)=O)CO)c(CCC(O)=O)c2C
InChi:InChI=1S/C48H62N4O8/c1-9-33-31(7)47(59)52-39(33)23-37-30(6)34(19-21-44(55)56)40(49-37)25-41-35(20-22-45(57)58)36(26-53)42(50-41)24-38-32(8)46(48(60)51-38)43(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3/h13,15,17,23-25,43,49,53-54H,9-12,14,16,18-22,26H2,1-8H3,(H,51,60)(H,52,59)(H,55,56)(H,57,58)/b28-15-,29-17+,38-24-,39-23-,41-25-/t43-/m0/s1
定義日:2024-12-04
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:3-[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{Z})-[3-methyl-5-oxidanylidene-4-[(1~{S},4~{E},8~{Z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
KDH
KDH
表記:(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
組成式:C22 H18 O11
SMILES:O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
InChi:InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
別名:(-)-Epigallocatechin-3-gallate
定義日:2009-01-13
最終更新日:2025-04-18
識別子（ID）:(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
A1AV9
A1AV9
表記:Targocil-II
組成式:C26 H22 Cl N O6
SMILES:O=C(O)C1CCCN1C(=O)CC1=C(C)c2cc3c(occ3c3ccc(Cl)cc3)c(C)c2OC1=O
InChi:InChI=1S/C26H22ClNO6/c1-13-17-10-19-20(15-5-7-16(27)8-6-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-9-3-4-21(28)25(30)31/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,30,31)/t21-/m1/s1
別名:1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
定義日:2024-06-28
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
A1AZU
A1AZU
表記:4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
組成式:C25 H35 N3 O2
SMILES:CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1
InChi:InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
定義日:2024-07-24
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
A1B1P
A1B1P
表記:(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
組成式:C15 H16 N2 O4
SMILES:O=C(O)CCC1NC(Cc2c3ccccc3[NH]c21)C(=O)O
InChi:InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1
定義日:2025-03-20
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

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件を2025-10-29に公開中

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