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MAH

MAH
Name:	3-HYDROXY-3-METHYL-GLUTARIC ACID
Formula:	C6 H10 O5
SMILES:	O=C(O)CC(O)(C)CC(=O)O
InChi:	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
Definition date:	2000-01-12
Last modified:	2024-09-27
Identifier:	3-hydroxy-3-methylpentanedioic acid

NX0

NX0
Name:	1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
Formula:	C10 H12 N2 O2
SMILES:	CCC(=O)N1CCOc2ncccc12
InChi:	InChI=1S/C10H12N2O2/c1-2-9(13)12-6-7-14-10-8(12)4-3-5-11-10/h3-5H,2,6-7H2,1H3
Synonyms:	1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor)
Definition date:	2022-08-24
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one

TNI

TNI
Name:	5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Formula:	C13 H8 Br2 Cl N O2
SMILES:	O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
InChi:	InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde

SY8

SY8
Name:	5-azanylpentan-2-one
Formula:	C5 H11 N O
SMILES:	CC(=O)CCCN
InChi:	InChI=1S/C5H11NO/c1-5(7)3-2-4-6/h2-4,6H2,1H3
Definition date:	2020-12-04
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	5-azanylpentan-2-one

PLJ

PLJ
Name:	methyl L-prolinate
Formula:	C6 H11 N O2
SMILES:	O=C(OC)C1NCCC1
InChi:	InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m0/s1
Definition date:	2011-12-12
Last modified:	2024-09-27
Release date:	2012-11-16
Identifier:	methyl L-prolinate

R7A

R7A
Name:	S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C10 H17 Br N O3 S2
SMILES:	BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C
InChi:	InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3
Definition date:	2005-07-19
Last modified:	2024-09-27
Identifier:	S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

OBJ

OBJ
Name:	2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
Formula:	C10 H11 Cl2 N O2 S
SMILES:	C(CNC(=O)COc1cc(c(cc1)Cl)Cl)S
InChi:	InChI=1S/C10H11Cl2NO2S/c11-8-2-1-7(5-9(8)12)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
Definition date:	2019-06-20
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide

SDQ

SDQ
Name:	phenylmethanethiol
Formula:	C7 H8 S
SMILES:	SCc1ccccc1
InChi:	InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Definition date:	2020-11-13
Last modified:	2024-09-27
Release date:	2021-04-21
Identifier:	phenylmethanethiol

P6F

P6F
Name:	1,6-di-O-phosphono-D-fructose
Formula:	C6 H14 O12 P2
SMILES:	O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
InChi:	InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
Definition date:	2009-03-02
Last modified:	2024-09-27
Identifier:	1,6-di-O-phosphono-D-fructose

QS7

QS7
Name:	N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
Formula:	C23 H23 Cl2 N5 O5
SMILES:	c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
InChi:	InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1
Definition date:	2019-12-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide

QS8

QS8
Name:	[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C6 H11 F N2 O5 S
SMILES:	O[S](=O)(=O)ON[CH]1CC[CH](F)N(C1)C=O
InChi:	InChI=1S/C6H11FN2O5S/c7-6-2-1-5(3-9(6)4-10)8-14-15(11,12)13/h4-6,8H,1-3H2,(H,11,12,13)/t5-,6+/m1/s1
Definition date:	2020-07-31
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

N36

N36
Name:	3-ethoxy-4-hydroxybenzaldehyde
Formula:	C9 H10 O3
SMILES:	CCOc1cc(ccc1O)C=O
InChi:	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
Synonyms:	Ethyl vanillin
Definition date:	2022-03-23
Last modified:	2024-09-27
Release date:	2022-12-14
Identifier:	3-ethoxy-4-hydroxybenzaldehyde

VO6

VO6
Name:	[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
Formula:	C12 H15 As N6 O S2
SMILES:	Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH](CO)S3)n1
InChi:	InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)/t9-,13+/m0/s1
Definition date:	2023-03-20
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol

P6H

P6H
Name:	(2-methylsulfonylphenyl)methanol
Formula:	C8 H10 O3 S
SMILES:	C[S](=O)(=O)c1ccccc1CO
InChi:	InChI=1S/C8H10O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3
Definition date:	2020-04-16
Last modified:	2024-09-27
Release date:	2020-09-23
Identifier:	(2-methylsulfonylphenyl)methanol

R7D

R7D
Name:	N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
Formula:	C18 H18 F3 N3 O3 S
SMILES:	SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
InChi:	InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
Definition date:	2020-02-04
Last modified:	2024-09-27
Release date:	2020-08-05
Identifier:	N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide

PLM

PLM
Name:	PALMITIC ACID
Formula:	C16 H32 O2
SMILES:	O=C(O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	hexadecanoic acid

VO7

VO7
Name:	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
Formula:	C27 H31 N7 O2
SMILES:	c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
InChi:	InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
Synonyms:	AZ5104
Definition date:	2020-08-31
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide

BDB

BDB
Name:	4,4'-BIPHENYLDIBORONIC ACID
Formula:	C12 H12 B2 O4
SMILES:	OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O
InChi:	InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H
Definition date:	2001-11-20
Last modified:	2024-09-27
Identifier:	biphenyl-4,4'-diyldiboronic acid

OR7

OR7
Name:	2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
Formula:	C12 H16 Cl2 N2 O4 S
SMILES:	C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
InChi:	InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
Definition date:	2019-07-03
Last modified:	2024-09-27
Release date:	2019-07-24
Identifier:	2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide

N38

N38
Name:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide
Formula:	C26 H41 N3 O7 S
SMILES:	COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
InChi:	InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1
Synonyms:	3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form)
Definition date:	2016-09-12
Last modified:	2024-09-27
Release date:	2016-11-23
Identifier:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide

RL2

RL2
Name:	N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE
Formula:	C19 H28 N2 O5
SMILES:	O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
InChi:	InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
Synonyms:	WRR-112
Definition date:	2000-05-03
Last modified:	2024-09-27
Identifier:	(3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid

LV0

LV0
Name:	~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
Formula:	C21 H21 N3 O3 S
SMILES:	O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
InChi:	InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1
Definition date:	2022-12-08
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

AKZ

AKZ
Name:	(3S)-3-amino-4,4-dihydroxybutanoic acid
Formula:	C4 H9 N O4
SMILES:	O=C(O)CC(N)C(O)O
InChi:	InChI=1S/C4H9NO4/c5-2(4(8)9)1-3(6)7/h2,4,8-9H,1,5H2,(H,6,7)/t2-/m0/s1
Definition date:	2011-01-25
Last modified:	2024-09-27
Identifier:	(3S)-3-amino-4,4-dihydroxybutanoic acid

US8

US8
Name:	2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide
Formula:	C16 H16 N2 O2 S
SMILES:	CC(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3
InChi:	InChI=1S/C16H16N2O2S/c1-10(19)17-16-13(15(20)18-12-7-8-12)9-14(21-16)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,19)(H,18,20)
Synonyms:	2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide
Definition date:	2021-03-10
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide

NX6

NX6
Name:	N-[(benzyloxy)carbonyl]-L-aspartic acid
Formula:	C12 H13 N O6
SMILES:	O=C(O)C(NC(=O)OCc1ccccc1)CC(=O)O
InChi:	InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
Definition date:	2011-01-26
Last modified:	2024-09-27
Identifier:	N-[(benzyloxy)carbonyl]-L-aspartic acid

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