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R0Q

R0Q
Name:	methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate
Formula:	C22 H20 Cl N3 O4
SMILES:	O=C(OC)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1
Definition date:	2023-08-21
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate

NB0

NB0
Name:	4-[4-(2-fluorophenyl)piperazine-1-carbonyl]quinolin-2(1H)-one
Formula:	C20 H18 F N3 O2
SMILES:	O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1ccccc1F
InChi:	InChI=1S/C20H18FN3O2/c21-16-6-2-4-8-18(16)23-9-11-24(12-10-23)20(26)15-13-19(25)22-17-7-3-1-5-14(15)17/h1-8,13H,9-12H2,(H,22,25)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	4-[4-(2-fluorophenyl)piperazine-1-carbonyl]quinolin-2(1H)-one

QM3

QM3
Name:	(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
Formula:	C21 H15 Cl N2 O3
SMILES:	Clc1ccc2OCCC3(CC(=O)N(C3=O)c3cncc4ccccc43)c2c1
InChi:	InChI=1S/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione

KVF

KVF
Name:	(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
Formula:	C15 H16 Cl N3 O
SMILES:	Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1
InChi:	InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide

NB6

NB6
Name:	2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C14 H13 Br N2 O
SMILES:	O=C(Nc1cnccc1C)Cc1cccc(Br)c1
InChi:	InChI=1S/C14H13BrN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide

QM9

QM9
Name:	(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	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
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

KVO

KVO
Name:	2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide
Formula:	C15 H15 Cl N2 O
SMILES:	Cc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1
InChi:	InChI=1S/C15H15ClN2O/c1-10-6-7-17-11(2)15(10)18-14(19)9-12-4-3-5-13(16)8-12/h3-8H,9H2,1-2H3,(H,18,19)
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide

KVX

KVX
Name:	(3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C15 H13 Cl N2 O3
SMILES:	OCc1ccncc1NC(=O)C1COc2ccc(Cl)cc21
InChi:	InChI=1S/C15H13ClN2O3/c16-10-1-2-14-11(5-10)12(8-21-14)15(20)18-13-6-17-4-3-9(13)7-19/h1-6,12,19H,7-8H2,(H,18,20)/t12-/m1/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

QML

QML
Name:	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	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
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide

8BB

8BB
Name:	trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
Formula:	C10 H16 N2 O3 S
SMILES:	O=C(O)C1CCC(C(=O)NC(=CS)N)CC1
InChi:	InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-
Definition date:	2012-01-04
Last modified:	2023-11-03
Identifier:	trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid

NBQ

NBQ
Name:	2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE
Formula:	C23 H22 N2 O6
SMILES:	O=C(O)C(N)Cc3c(O)cc(O)c(NC(=CC=O)COc2cc1ccccc1cc2)c3
InChi:	InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1
Definition date:	2004-03-08
Last modified:	2023-11-03
Identifier:	2-hydroxy-5-({(1E)-1-[(naphthalen-2-yloxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine

KW9

KW9
Name:	7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
Formula:	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)
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

QMX

QMX
Name:	(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
Formula:	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
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(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

KWR

KWR
Name:	N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
Formula:	C16 H15 N3 O3
SMILES:	O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1
InChi:	InChI=1S/C16H15N3O3/c20-14(7-11-3-2-6-17-10-11)18-12-4-1-5-13(8-12)22-16-9-15(21)19-16/h1-6,8,10,16H,7,9H2,(H,18,20)(H,19,21)/t16-/m0/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide

KWS

KWS
Name:	{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C9 H13 N3 O4
SMILES:	O=C1C(N=C(N1CC(=O)O)C(N)C(O)C)=C
InChi:	InChI=1S/C9H13N3O4/c1-4-9(16)12(3-6(14)15)8(11-4)7(10)5(2)13/h5,7,13H,1,3,10H2,2H3,(H,14,15)/t5-,7+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2011-11-18
Last modified:	2023-11-03
Identifier:	{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KX9

KX9
Name:	(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
Formula:	C17 H15 Cl N4 O
SMILES:	Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1cccn1
InChi:	InChI=1S/C17H15ClN4O/c1-12(13-4-2-5-14(18)10-13)17(23)21-15-11-19-8-6-16(15)22-9-3-7-20-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide

KXF

KXF
Name:	2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C14 H14 N2 O2
SMILES:	O=C(Nc1cnccc1C)Cc1cccc(O)c1
InChi:	InChI=1S/C14H14N2O2/c1-10-5-6-15-9-13(10)16-14(18)8-11-3-2-4-12(17)7-11/h2-7,9,17H,8H2,1H3,(H,16,18)
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide

2SO

2SO
Name:	3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine
Formula:	C24 H38 N3 O4
SMILES:	O=C(O)C(N)Cc1c[n+](cn1CCCCCCCCc2ccccc2)CCC(O)CO
InChi:	InChI=1S/C24H37N3O4/c25-23(24(30)31)16-21-17-26(15-13-22(29)18-28)19-27(21)14-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,17,19,22-23,28-29H,1-4,6,9-10,13-16,18,25H2/p+1/t22-,23+/m1/s1
Definition date:	2014-01-23
Last modified:	2023-11-03
Release date:	2014-01-29
Identifier:	3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine

KXR

KXR
Name:	N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
Formula:	C15 H13 F N4 O3
SMILES:	Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
InChi:	InChI=1S/C15H13FN4O3/c16-10-2-11(4-12(3-10)23-15-5-14(22)20-15)19-13(21)1-9-6-17-8-18-7-9/h2-4,6-8,15H,1,5H2,(H,19,21)(H,20,22)/t15-/m0/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

0UO

0UO
Name:	4-methoxy-L-tryptophan
Formula:	C12 H14 N2 O3
SMILES:	O=C(O)C(N)Cc2c1c(cccc1OC)nc2
InChi:	InChI=1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)/t8-/m0/s1
Definition date:	2012-06-20
Last modified:	2023-11-03
Release date:	2012-09-21
Identifier:	4-methoxy-L-tryptophan

KXV

KXV
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid
Formula:	C15 H17 N3 O5 S
SMILES:	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O
InChi:	InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-3-OMeY
Definition date:	2019-01-23
Last modified:	2023-11-03
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KY0

KY0
Name:	1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
Formula:	C16 H15 Cl N2 O
SMILES:	O=C(Nc1cnccc1C)C1(CC1)c1cccc(Cl)c1
InChi:	InChI=1S/C16H15ClN2O/c1-11-5-8-18-10-14(11)19-15(20)16(6-7-16)12-3-2-4-13(17)9-12/h2-5,8-10H,6-7H2,1H3,(H,19,20)
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide

KY4

KY4
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H13 F2 N3 O4 S
SMILES:	NC(CS)C1=N/C(C(N1CC(O)=O)=O)=Cc2c(F)c(F)c(cc2)O
InChi:	InChI=1S/C14H13F2N3O4S/c15-11-6(1-2-9(20)12(11)16)3-8-14(23)19(4-10(21)22)13(18-8)7(17)5-24/h1-3,7,20,24H,4-5,17H2,(H,21,22)/b8-3-/t7-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-2,3-F
Definition date:	2019-01-23
Last modified:	2023-11-03
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KY7

KY7
Name:	{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H14 N4 O6 S
SMILES:	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)[N+](=O)[O-]
InChi:	InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-3-NO2
Definition date:	2019-01-23
Last modified:	2023-11-03
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KYC

KYC
Name:	(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C16 H18 Cl N3 O
SMILES:	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)N(C)C
InChi:	InChI=1S/C16H18ClN3O/c1-11-7-8-18-10-14(11)19-16(21)15(20(2)3)12-5-4-6-13(17)9-12/h4-10,15H,1-3H3,(H,19,21)/t15-/m0/s1
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide

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