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MA
Name:	METHYL L-ALANINATE
Formula:	C4 H9 N O2
SMILES:	O=C(OC)C(N)C
InChi:	InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1
Definition date:	2008-07-10
Last modified:	2024-09-27
Identifier:	methyl L-alaninate

5SQ

5SQ
Name:	2-[2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H17 N5 O4
SMILES:	N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
InChi:	InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5-/t13-/m0/s1
Synonyms:	GREEN CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2015-11-24
Last modified:	2024-09-27
Release date:	2016-08-03
Identifier:	2-[2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

PJI

PJI
Name:	~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide
Formula:	C40 H57 Cl N3 O3
SMILES:	CN1c2ccccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C
InChi:	InChI=1S/C40H56ClN3O3/c1-39(2)32-18-10-12-20-34(32)43(5)36(39)22-17-23-37-40(3,4)33-19-11-13-21-35(33)44(37)27-15-8-9-24-38(45)42-26-29-47-31-30-46-28-16-7-6-14-25-41/h10-13,17-23H,6-9,14-16,24-31H2,1-5H3/p+1
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide

P6S

P6S
Name:	benzyl hydrogen carbonate
Formula:	C8 H8 O3
SMILES:	C(OC(=O)O)c1ccccc1
InChi:	InChI=1S/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Definition date:	2019-08-02
Last modified:	2024-09-27
Release date:	2020-02-05
Identifier:	benzyl hydrogen carbonate

PJJ

PJJ
Name:	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid
Formula:	C19 H23 N O3
SMILES:	O=C(O)C(Cc1ccccc1)CC(O)C(N)Cc2ccccc2
InChi:	InChI=1S/C19H23NO3/c20-17(12-15-9-5-2-6-10-15)18(21)13-16(19(22)23)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13,20H2,(H,22,23)/t16-,17+,18+/m1/s1
Definition date:	2010-08-20
Last modified:	2024-09-27
Identifier:	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid

STE

STE
Name:	STEARIC ACID
Formula:	C18 H36 O2
SMILES:	O=C(O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	octadecanoic 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

N4F

N4F
Name:	1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
Formula:	C9 H12 N2 O S
SMILES:	CCC(=O)N1CCc2ncsc2C1
InChi:	InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3
Definition date:	2022-08-11
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one

WVL

WVL
Name:	(2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
Formula:	C8 H15 N O2
SMILES:	O=C(O)C(N)C(C=C(/C)C)C
InChi:	InChI=1S/C8H15NO2/c1-5(2)4-6(3)7(9)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
Definition date:	2013-06-18
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	(2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid

TMM

TMM
Name:	1,3,5-BENZENETRICARBOXYLIC ACID
Formula:	C9 H6 O6
SMILES:	O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O
InChi:	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzene-1,3,5-tricarboxylic acid

VLT

VLT
Name:	(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid
Formula:	C11 H13 N O3
SMILES:	O=C(O)C=CC(N)Cc1ccc(O)cc1
InChi:	InChI=1S/C11H13NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-6,9,13H,7,12H2,(H,14,15)/b6-3+/t9-/m1/s1
Definition date:	2010-09-24
Last modified:	2024-09-27
Identifier:	(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid

STH

STH
Name:	2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
Formula:	C8 H9 N O2 S
SMILES:	O2c1ccccc1C(O)SC2N
InChi:	InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
Definition date:	2004-11-03
Last modified:	2024-09-27
Identifier:	(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol

VLU

VLU
Name:	(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 Cl N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36ClN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ORD

ORD
Name:	D-ORNITHINE
Formula:	C5 H12 N2 O2
SMILES:	O=C(O)C(N)CCCN
InChi:	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Definition date:	2010-09-08
Last modified:	2024-09-27
Identifier:	D-ornithine

U1A

U1A
Name:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C13 H18 N2 O3 S
SMILES:	N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C
InChi:	InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

P6Z

P6Z
Name:	3-imidazol-1-ylbenzaldehyde
Formula:	C10 H8 N2 O
SMILES:	O=Cc1cccc(c1)n2ccnc2
InChi:	InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H
Definition date:	2020-04-16
Last modified:	2024-09-27
Release date:	2020-09-23
Identifier:	3-imidazol-1-ylbenzaldehyde

U1B

U1B
Name:	4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
Formula:	C12 H14 N2 O4
SMILES:	O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
InChi:	InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1
Synonyms:	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
Definition date:	2021-01-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde

PJR

PJR
Name:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H40 F2 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22-/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

MAA

MAA
Name:	N-methyl-L-alanine
Formula:	C4 H9 N O2
SMILES:	O=C(O)C(NC)C
InChi:	InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-methyl-L-alanine

U1D

U1D
Name:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Formula:	C11 H14 N2 O2 S
SMILES:	N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:	InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

ORG

ORG
Name:	4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
Formula:	C14 H21 N7
SMILES:	N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3
InChi:	InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)
Definition date:	2009-12-22
Last modified:	2024-09-27
Identifier:	4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile

MOV

MOV
Name:	AMG 510 (bound form)
Formula:	C30 H32 F2 N6 O3
SMILES:	CC1N(CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C(C)C)c4c3cc(F)c(n4)c5c(F)cccc5O
InChi:	InChI=1S/C30H32F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h7-11,14,16,18,39H,6,12-13,15H2,1-5H3/t18-/m0/s1
Synonyms:	6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one
Definition date:	2019-04-10
Last modified:	2024-09-27
Release date:	2019-11-06
Identifier:	6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one

VM0

VM0
Name:	(1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 Cl N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36ClN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

LVN

LVN
Name:	(3S)-4-oxo-L-valine
Formula:	C5 H9 N O3
SMILES:	C[CH](C=O)[CH](N)C(O)=O
InChi:	InChI=1S/C5H9NO3/c1-3(2-7)4(6)5(8)9/h2-4H,6H2,1H3,(H,8,9)/t3-,4+/m1/s1
Synonyms:	(2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid
Definition date:	2009-11-29
Last modified:	2024-09-27
Identifier:	(2S,3S)-2-azanyl-3-methyl-4-oxo-butanoic acid

5T3

5T3
Name:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine
Formula:	C11 H24 N2 O2
SMILES:	NC(CCCCN(C(C)C)CC)C(=O)O
InChi:	InChI=1S/C11H24N2O2/c1-4-13(9(2)3)8-6-5-7-10(12)11(14)15/h9-10H,4-8,12H2,1-3H3,(H,14,15)/t10-/m0/s1
Definition date:	2019-12-19
Last modified:	2024-09-27
Release date:	2020-01-15
Identifier:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine

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