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R4X

R4X
Name:	(4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H21 Cl N4 O3 S
SMILES:	O=S(=O)(N1CCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)/t20-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

CE7

CE7
Name:	(3S)-3-amino-4,4,4-trihydroxybutanamide
Formula:	C4 H10 N2 O4
SMILES:	C(C(N)=O)C(N)C(O)(O)O
InChi:	InChI=1S/C4H10N2O4/c5-2(1-3(6)7)4(8,9)10/h2,8-10H,1,5H2,(H2,6,7)/t2-/m0/s1
Definition date:	2017-09-20
Last modified:	2023-11-03
Release date:	2018-02-07
Identifier:	(3S)-3-amino-4,4,4-trihydroxybutanamide

R5H

R5H
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H23 Cl N4 O4 S
SMILES:	COC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C23H23ClN4O4S/c1-32-18-12-28(13-18)33(30,31)27-11-16-6-7-17(24)8-20(16)21(14-27)23(29)26-22-10-25-9-15-4-2-3-5-19(15)22/h2-10,18,21H,11-14H2,1H3,(H,26,29)/t21-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

R5O

R5O
Name:	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C21 H20 Cl N3 O5 S
SMILES:	CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChi:	InChI=1S/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)/t21-/m0/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide

R66

R66
Name:	(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one
Formula:	C19 H15 Cl N2 O2
SMILES:	Clc1cccc(c1)C1(O)CCN(c2cncc3ccccc23)C1=O
InChi:	InChI=1S/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one

CEV

CEV
Name:	ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Formula:	C11 H20 N2 O3
SMILES:	O=C1NCCC1CC(N)CCC(=O)OCC
InChi:	InChI=1S/C11H20N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h8-9H,2-7,12H2,1H3,(H,13,15)/t8-,9+/m0/s1
Definition date:	2012-04-05
Last modified:	2023-11-03
Identifier:	ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

R6E

R6E
Name:	(2~{R})-2-azanyl-2-ethyl-octanoic acid
Formula:	C10 H21 N O2
SMILES:	CCCCCC[C](N)(CC)C(O)=O
InChi:	InChI=1S/C10H21NO2/c1-3-5-6-7-8-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
Definition date:	2019-05-03
Last modified:	2023-11-03
Release date:	2020-03-18
Identifier:	(2~{R})-2-azanyl-2-ethyl-octanoic acid

CF0

CF0
Name:	fluoromethane
Formula:	C H3 F
SMILES:	FC
InChi:	InChI=1S/CH3F/c1-2/h1H3
Synonyms:	Fluoro methyl group
Definition date:	2009-01-06
Last modified:	2023-11-03
Identifier:	fluoromethane

R6L

R6L
Name:	(4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C21 H20 Cl N3 O5 S
SMILES:	CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChi:	InChI=1S/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide

R76

R76
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H19 Cl N4 O3
SMILES:	CNC(=O)CN1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)/t18-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

CFY

CFY
Name:	[(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
Formula:	C23 H22 N4 O5 S
SMILES:	O=C(O)CN1C(=O)C(N=C1C2=NC(O)(SC2)C(N)Cc3ccccc3)=Cc4ccc(O)cc4
InChi:	InChI=1S/C23H22N4O5S/c24-19(11-14-4-2-1-3-5-14)23(32)26-18(13-33-23)21-25-17(22(31)27(21)12-20(29)30)10-15-6-8-16(28)9-7-15/h1-10,19,28,32H,11-13,24H2,(H,29,30)/b17-10-/t19-,23+/m0/s1
Synonyms:	CHROMOPHORE (PHE-CYS-TYR-GLY)
Definition date:	2006-02-14
Last modified:	2023-11-03
Identifier:	[(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

R7F

R7F
Name:	(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C22 H22 Cl N3 O2
SMILES:	CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21
InChi:	InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

CG6

CG6
Name:	beta-Methyl-Cysteine
Formula:	C4 H9 N O2 S
SMILES:	C[CH](S)[CH](N)C(O)=O
InChi:	InChI=1S/C4H9NO2S/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
Definition date:	2015-11-26
Last modified:	2023-11-03
Release date:	2016-07-06
Identifier:	(2~{R},3~{R})-2-azanyl-3-sulfanyl-butanoic acid

CGA

CGA
Name:	CARBOXYMETHYLATED GLUTAMIC ACID
Formula:	C7 H11 N O6
SMILES:	O=C(O)COC(=O)CCC(C(=O)O)N
InChi:	InChI=1S/C7H11NO6/c8-4(7(12)13)1-2-6(11)14-3-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	2-amino-5-(carboxymethoxy)-5-oxopentanoic acid (non-preferred name)

CGL

CGL
Name:	CYSTINE-GLUTATHIONE
Formula:	C13 H22 N4 O8 S2
SMILES:	O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)O)N)CCC(C(=O)O)N
InChi:	InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	2-amino-5-({3-[(2-amino-2-carboxyethyl)disulfanyl]-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name)

R87

R87
Name:	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C20 H16 Cl F N2 O3
SMILES:	Fc1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChi:	InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-2-13(21)9-16(18)20)19(25)24-17-11-23-10-12-8-14(22)3-4-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide

CGU

CGU
Name:	GAMMA-CARBOXY-GLUTAMIC ACID
Formula:	C6 H9 N O6
SMILES:	O=C(O)C(C(=O)O)CC(N)C(=O)O
InChi:	InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	(3S)-3-aminopropane-1,1,3-tricarboxylic acid

R8I

R8I
Name:	(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H20 Cl N5 O2
SMILES:	N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C23H20ClN5O2/c24-17-6-5-16-12-29(14-22(30)27-8-7-25)13-20(19(16)9-17)23(31)28-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,8,12-14H2,(H,27,30)(H,28,31)/t20-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

CH6

CH6
Name:	{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H19 N3 O4 S
SMILES:	O=C1C(N=C(N1CC(=O)O)C(N)CCSC)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2004-08-30
Last modified:	2023-11-03
Identifier:	{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

CH7

CH7
Name:	[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
Formula:	C17 H17 N3 O4
SMILES:	O=C2C(N=C(C1=NCCCC1)N2CC(=O)O)=Cc3ccc(O)cc3
InChi:	InChI=1S/C17H17N3O4/c21-12-6-4-11(5-7-12)9-14-17(24)20(10-15(22)23)16(19-14)13-3-1-2-8-18-13/h4-7,9,21H,1-3,8,10H2,(H,22,23)/b14-9-
Synonyms:	CHROMOPHORE (LYS-TYR-GLY)
Definition date:	2004-08-31
Last modified:	2023-11-03
Identifier:	[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1H-imidazol-1-yl]acetic acid

R8O

R8O
Name:	(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H23 Cl N4 O2
SMILES:	Clc1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1
InChi:	InChI=1S/C24H23ClN4O2/c25-17-6-5-16-12-29(14-23(30)27-18-7-8-18)13-21(20(16)9-17)24(31)28-22-11-26-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,27,30)(H,28,31)/t21-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

CHG

CHG
Name:	CYCLOHEXYL-GLYCINE
Formula:	C8 H15 N O2
SMILES:	O=C(O)C(N)C1CCCCC1
InChi:	InChI=1S/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	(2S)-amino(cyclohexyl)ethanoic acid

R8X

R8X
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H25 Cl N4 O4 S
SMILES:	COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C23H25ClN4O4S/c1-27(9-10-32-2)33(30,31)28-14-17-7-8-18(24)11-20(17)21(15-28)23(29)26-22-13-25-12-16-5-3-4-6-19(16)22/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

CHP

CHP
Name:	3-CHLORO-4-HYDROXYPHENYLGLYCINE
Formula:	C8 H8 Cl N O3
SMILES:	Clc1cc(ccc1O)C(C(=O)O)N
InChi:	InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	(2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid

R95

R95
Name:	(4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H20 Cl N5 O3 S
SMILES:	N#CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C22H20ClN5O3S/c1-27(9-8-24)32(30,31)28-13-16-6-7-17(23)10-19(16)20(14-28)22(29)26-21-12-25-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,9,13-14H2,1H3,(H,26,29)/t20-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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