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QM9
QM9
表記:(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C19 H16 Cl N3 O2
SMILES:Clc1ccc2OCCC(N)(c2c1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C19H16ClN3O2/c20-13-5-6-17-15(9-13)19(21,7-8-25-17)18(24)23-16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8,21H2,(H,23,24)/t19-/m0/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
QML
QML
表記:(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
組成式:C21 H17 Cl N2 O3
SMILES:CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
InChi:InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
KW9
KW9
表記:7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
組成式:C19 H17 F N2 O4
SMILES:COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2cc(F)ccc21
InChi:InChI=1S/C19H17FN2O4/c1-25-16-4-2-3-5-17(16)26-9-8-21-19(24)14-11-18(23)22-15-10-12(20)6-7-13(14)15/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,23)
定義日:2023-08-14
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
QMX
QMX
表記:(4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C25 H24 Cl N5 O2
SMILES:Cn1ccc(n1)CNCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
KZC
KZC
表記:N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
組成式:C18 H17 N3 O2
SMILES:O=C(NCCNc1ccccc1)C1=CC(=O)Nc2ccccc21
InChi:InChI=1S/C18H17N3O2/c22-17-12-15(14-8-4-5-9-16(14)21-17)18(23)20-11-10-19-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2,(H,20,23)(H,21,22)
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
0Y8
0Y8
表記:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
組成式:C14 H13 Br N2 O3
SMILES:O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
InChi:InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
定義日:2012-09-12
最終更新日:2023-11-03
公開日:2012-12-07
識別子（ID）:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
L1F
L1F
表記:N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
組成式:C20 H20 N2 O4
SMILES:COc1ccccc1OCCN(C)C(=O)C1=CC(=O)Nc2ccccc21
InChi:InChI=1S/C20H20N2O4/c1-22(11-12-26-18-10-6-5-9-17(18)25-2)20(24)15-13-19(23)21-16-8-4-3-7-14(15)16/h3-10,13H,11-12H2,1-2H3,(H,21,23)
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
11Q
11Q
表記:1-(cyclohexylmethyl)-L-proline
組成式:C12 H21 N O2
SMILES:O=C(O)C2N(CC1CCCCC1)CCC2
InChi:InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1
定義日:2012-09-29
最終更新日:2023-11-03
公開日:2013-04-03
識別子（ID）:1-(cyclohexylmethyl)-L-proline
L8O
L8O
表記:1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
組成式:C18 H19 N O
SMILES:Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
InChi:InChI=1S/C18H19NO/c1-13-6-5-8-15(10-13)18-12-19(14(2)20)11-16-7-3-4-9-17(16)18/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
L93
L93
表記:6-fluoro-N-[(2R)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
組成式:C20 H19 F N2 O4
SMILES:COc1ccccc1OC(C)CNC(=O)C1=CC(=O)Nc2ccc(F)cc21
InChi:InChI=1S/C20H19FN2O4/c1-12(27-18-6-4-3-5-17(18)26-2)11-22-20(25)15-10-19(24)23-16-8-7-13(21)9-14(15)16/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24)/t12-/m1/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:6-fluoro-N-[(2R)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
34E
34E
表記:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
組成式:C13 H27 N3 O3
SMILES:O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
InChi:InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
定義日:2014-06-16
最終更新日:2023-11-03
公開日:2014-11-12
識別子（ID）:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
LAV
LAV
表記:N-[(2S)-2-amino-4-methylpentyl]-L-valine
組成式:C11 H24 N2 O2
SMILES:O=C(O)C(NCC(N)CC(C)C)C(C)C
InChi:InChI=1S/C11H24N2O2/c1-7(2)5-9(12)6-13-10(8(3)4)11(14)15/h7-10,13H,5-6,12H2,1-4H3,(H,14,15)/t9-,10-/m0/s1
定義日:2010-10-28
最終更新日:2023-11-03
識別子（ID）:N-[(2S)-2-amino-4-methylpentyl]-L-valine
1C3
1C3
表記:1-(3,4,5-trimethoxybenzyl)-L-proline
組成式:C15 H21 N O5
SMILES:O=C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2
InChi:InChI=1S/C15H21NO5/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-16-6-4-5-11(16)15(17)18/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)/t11-/m0/s1
定義日:2012-11-30
最終更新日:2023-11-03
公開日:2013-04-03
識別子（ID）:1-(3,4,5-trimethoxybenzyl)-L-proline
LHE
LHE
表記:N-[(2R,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-norvaline
組成式:C12 H26 N2 O3
SMILES:O=C(O)C(NCC(O)C(N)CC(C)C)CCC
InChi:InChI=1S/C12H26N2O3/c1-4-5-10(12(16)17)14-7-11(15)9(13)6-8(2)3/h8-11,14-15H,4-7,13H2,1-3H3,(H,16,17)/t9-,10-,11+/m0/s1
定義日:2014-06-23
最終更新日:2023-11-03
公開日:2015-07-01
識別子（ID）:N-[(2R,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-norvaline
LM0
LM0
表記:(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
組成式:C14 H17 N3 O3
SMILES:CC(=O)NNC(=O)C1Cc2ccccc2CN1C(C)=O
InChi:InChI=1S/C14H17N3O3/c1-9(18)15-16-14(20)13-7-11-5-3-4-6-12(11)8-17(13)10(2)19/h3-6,13H,7-8H2,1-2H3,(H,15,18)(H,16,20)/t13-/m0/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
LQ0
LQ0
表記:2-(6-chloro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide
組成式:C16 H14 Cl N3 O
SMILES:Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21
InChi:InChI=1S/C16H14ClN3O/c1-11-4-6-18-9-14(11)19-16(21)10-20-7-5-12-2-3-13(17)8-15(12)20/h2-9H,10H2,1H3,(H,19,21)
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(6-chloro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide
LQU
LQU
表記:3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
組成式:C18 H16 N2 O
SMILES:N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
InChi:InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
LS0
LS0
表記:2-(6-fluoro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide
組成式:C16 H14 F N3 O
SMILES:Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21
InChi:InChI=1S/C16H14FN3O/c1-11-4-6-18-9-14(11)19-16(21)10-20-7-5-12-2-3-13(17)8-15(12)20/h2-9H,10H2,1H3,(H,19,21)
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(6-fluoro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide
1WI
1WI
表記:1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
組成式:C25 H27 F N4 O4
SMILES:CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C25H27FN4O4/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)
定義日:2022-11-14
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
M2S
M2S
表記:3-{[(R)-methylsulfinyl]methyl}-L-valine
組成式:C7 H15 N O3 S
SMILES:O=S(C)CC(C)(C)C(N)C(=O)O
InChi:InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1
別名:3,3-dimethyl-methionine sulfoxide
定義日:2008-06-03
最終更新日:2023-11-03
識別子（ID）:3-{[(R)-methylsulfinyl]methyl}-L-valine
MN8
MN8
表記:2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
組成式:C16 H18 N2 O2 S
SMILES:O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3
InChi:InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
MX5
MX5
表記:{1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
組成式:C15 H19 N3 O4
SMILES:O=C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2
InChi:InChI=1S/C15H19N3O4/c16-18(10-15(21)22)14(20)8-7-13(19)17-9-3-5-11-4-1-2-6-12(11)17/h1-2,4,6H,3,5,7-10,16H2,(H,21,22)
別名:{N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID
定義日:2005-10-02
最終更新日:2023-11-03
識別子（ID）:{1-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]hydrazino}acetic acid
CIR
CIR
表記:CITRULLINE
組成式:C6 H13 N3 O3
SMILES:O=C(O)C(N)CCCNC(=O)N
InChi:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:N~5~-carbamoyl-L-ornithine
3PX
3PX
表記:(3S)-3-(propan-2-yloxy)-L-proline
組成式:C8 H15 N O3
SMILES:O=C(O)C1NCCC1OC(C)C
InChi:InChI=1S/C8H15NO3/c1-5(2)12-6-3-4-9-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
定義日:2011-04-26
最終更新日:2023-11-03
識別子（ID）:(3S)-3-(propan-2-yloxy)-L-proline
3V8
3V8
表記:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
組成式:C10 H14 N4 O4
SMILES:O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
InChi:InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1
定義日:2014-11-12
最終更新日:2023-11-03
公開日:2015-03-04
識別子（ID）:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline

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