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ZXH
ZXH
表記:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
組成式:C23 H28 Cl N3 O3
SMILES:OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
InChi:InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1
定義日:2023-04-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
ZXL
ZXL
表記:(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide
組成式:C27 H32 Cl N5 O3
SMILES:OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl
InChi:InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1
定義日:2023-04-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide
ZXP
ZXP
表記:(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
組成式:C26 H33 Cl N4 O4
SMILES:OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl
InChi:InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1
定義日:2023-04-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
YHL
YHL
表記:tetrabenazine
組成式:C19 H27 N O3
SMILES:CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
InChi:InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
別名:(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
定義日:2023-06-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
YHR
YHR
表記:reserpine
組成式:C33 H40 N2 O9
SMILES:COc1cc(cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc5[NH]c4C3CC2C(C1OC)C(=O)OC
InChi:InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
別名:methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
定義日:2023-06-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
5IY
5IY
表記:2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
組成式:C8 H12 N2 O2 S
SMILES:CC(C)Cc1sc(N)nc1C(O)=O
InChi:InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
W9C
W9C
表記:(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
組成式:C27 H41 O8
SMILES:CC(C)C1CC2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C(O)C2O)C13C([O-])=O
InChi:InChI=1S/C27H42O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h11,13-23,29-30H,6-10,12H2,1-5H3,(H,31,32)/p-1/t14-,15-,16+,17-,18-,19+,20+,21+,22-,23+,25+,26+,27+/m1/s1
定義日:2023-09-27
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
KZ3
KZ3
表記:(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C24 H26 F N O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
InChi:InChI=1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
定義日:2022-11-01
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
L1N
L1N
表記:4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
組成式:C21 H15 N5 O3 S2
SMILES:Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
InChi:InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)/b23-11+
定義日:2022-11-06
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
QDL
QDL
表記:Antheraxanthin
組成式:C40 H56 O3
SMILES:CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH](O)C1
InChi:InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
別名:(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
定義日:2022-10-25
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
5A5
5A5
表記:2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C14 H16 N2 O2 S
SMILES:CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
5I6
5I6
表記:2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C15 H16 N2 O3 S
SMILES:Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O
InChi:InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
4YJ
4YJ
表記:2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C12 H12 N2 O3 S
SMILES:COc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(11(15)16)14-12(13)18-9/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
51I
51I
表記:2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C14 H16 N2 O2 S
SMILES:CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C14H16N2O2S/c1-2-3-9-4-6-10(7-5-9)8-11-12(13(17)18)16-14(15)19-11/h4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
5YT
5YT
表記:2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid
組成式:C8 H10 N2 O2 S
SMILES:Nc1sc(CCC=C)c(n1)C(O)=O
InChi:InChI=1S/C8H10N2O2S/c1-2-3-4-5-6(7(11)12)10-8(9)13-5/h2H,1,3-4H2,(H2,9,10)(H,11,12)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid
5Z2
5Z2
表記:2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid
組成式:C9 H14 N2 O2 S
SMILES:CCCCCc1sc(N)nc1C(O)=O
InChi:InChI=1S/C9H14N2O2S/c1-2-3-4-5-6-7(8(12)13)11-9(10)14-6/h2-5H2,1H3,(H2,10,11)(H,12,13)
定義日:2023-01-09
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid
5ZD
5ZD
表記:2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid
組成式:C10 H16 N2 O2 S
SMILES:CCCCCCc1sc(N)nc1C(O)=O
InChi:InChI=1S/C10H16N2O2S/c1-2-3-4-5-6-7-8(9(13)14)12-10(11)15-7/h2-6H2,1H3,(H2,11,12)(H,13,14)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid
5ZR
5ZR
表記:2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
組成式:C11 H18 N2 O2 S
SMILES:CCCCCCCc1sc(N)nc1C(O)=O
InChi:InChI=1S/C11H18N2O2S/c1-2-3-4-5-6-7-8-9(10(14)15)13-11(12)16-8/h2-7H2,1H3,(H2,12,13)(H,14,15)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
5ZU
5ZU
表記:2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
組成式:C9 H8 N2 O2 S2
SMILES:Nc1sc(Cc2sccc2)c(n1)C(O)=O
InChi:InChI=1S/C9H8N2O2S2/c10-9-11-7(8(12)13)6(15-9)4-5-2-1-3-14-5/h1-3H,4H2,(H2,10,11)(H,12,13)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
5ZX
5ZX
表記:2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
組成式:C12 H12 N2 O2 S
SMILES:Nc1sc(CCc2ccccc2)c(n1)C(O)=O
InChi:InChI=1S/C12H12N2O2S/c13-12-14-10(11(15)16)9(17-12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14)(H,15,16)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
60J
60J
表記:2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
組成式:C10 H10 N2 O2 S2
SMILES:Nc1sc(CCc2sccc2)c(n1)C(O)=O
InChi:InChI=1S/C10H10N2O2S2/c11-10-12-8(9(13)14)7(16-10)4-3-6-2-1-5-15-6/h1-2,5H,3-4H2,(H2,11,12)(H,13,14)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
FXC
FXC
表記:(2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
組成式:C10 H10 F3 N O2
SMILES:N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O
InChi:InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
定義日:2020-06-30
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(2~{R})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
FXF
FXF
表記:(2R)-2-azanyl-3-(3-bromophenyl)propanoic acid
組成式:C9 H10 Br N O2
SMILES:N[CH](Cc1cccc(Br)c1)C(O)=O
InChi:InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
定義日:2020-06-30
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(2~{R})-2-azanyl-3-(3-bromophenyl)propanoic acid
FXL
FXL
表記:(2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid
組成式:C9 H10 Cl N O2
SMILES:N[CH](Cc1cccc(Cl)c1)C(O)=O
InChi:InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
定義日:2020-06-30
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(2~{R})-2-azanyl-3-(3-chlorophenyl)propanoic acid
K16
K16
表記:Cephaeline
組成式:C28 H38 N2 O4
SMILES:CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45
InChi:InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
別名:(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
定義日:2023-08-10
最終更新日:2023-10-25
公開日:2023-09-13
識別子（ID）:(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

243083

件を2025-10-15に公開中

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