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LE3

LE3
Name:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide
Formula:	C6 H13 N O S2
SMILES:	O=S(CCCCNC=S)C
InChi:	InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
Synonyms:	L-Sulforaphane, bound form
Definition date:	2011-07-08
Last modified:	2024-09-27
Release date:	2012-09-28
Identifier:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide

QQL

QQL
Name:	4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
Formula:	C24 H33 N5 O6
SMILES:	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC[N+]([O-])=O)C[CH]3CCNC3=O
InChi:	InChI=1S/C24H33N5O6/c1-14(2)11-19(28-24(32)20-13-17-18(27-20)5-4-6-21(17)35-3)23(31)26-16(8-10-29(33)34)12-15-7-9-25-22(15)30/h4-6,13-16,19,27H,7-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t15-,16+,19-/m0/s1
Definition date:	2022-11-11
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide

QQM

QQM
Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C27 H28 F N5 O3
SMILES:	c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
InChi:	InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)
Definition date:	2019-12-09
Last modified:	2024-09-27
Release date:	2020-04-22
Identifier:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

N1W

N1W
Name:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Formula:	C30 H41 N7 O7
SMILES:	CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3
InChi:	InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1
Definition date:	2019-11-06
Last modified:	2024-09-27
Release date:	2019-12-04
Identifier:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

LSR

LSR
Name:	1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
Formula:	C15 H24
SMILES:	C(/C1=C(CCCC1(C)C)C)=CC(=CC)C
InChi:	InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+
Definition date:	2008-04-17
Last modified:	2024-09-27
Identifier:	1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

TYN

TYN
Name:	AMINOBENZOFURAZAN-O-TYROSINE
Formula:	C15 H16 N4 O4
SMILES:	O=C(O)C(N)Cc3ccc(Oc2ccc(c1NONc12)N)cc3
InChi:	InChI=1S/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine

NG9

NG9
Name:	2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C24 H35 Cl2 N3 O3
SMILES:	CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
InChi:	InChI=1S/C24H35Cl2N3O3/c1-22(2)15-24(16-23(3,4)32-22,28-19-7-5-18(26)6-8-19)21(31)29-11-9-17(10-12-29)14-27-20(30)13-25/h5-8,17,28H,9-16H2,1-4H3,(H,27,30)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

V3T

V3T
Name:	4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide
Formula:	C13 H13 N3 O2
SMILES:	Cn1ccnc1CNC(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H13N3O2/c1-16-7-6-14-12(16)8-15-13(18)11-4-2-10(9-17)3-5-11/h2-7,9H,8H2,1H3,(H,15,18)
Definition date:	2021-04-09
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide

TYO

TYO
Name:	(4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC ACID
Formula:	C9 H13 N O5
SMILES:	O=C(O)C(N)CC(C=CO)=CC=COO
InChi:	InChI=1S/C9H13NO5/c10-8(9(12)13)6-7(3-4-11)2-1-5-15-14/h1-5,8,11,14H,6,10H2,(H,12,13)/b4-3?,5-1+,7-2+/t8-/m0/s1
Definition date:	2006-09-22
Last modified:	2024-09-27
Identifier:	(2S,4Z,6E)-2-amino-7-hydroperoxy-4-[(E)-2-hydroxyethenyl]hepta-4,6-dienoic acid

NGA

NGA
Name:	2-acetamido-2-deoxy-beta-D-galactopyranose
Formula:	C8 H15 N O6
SMILES:	O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
Synonyms:	N-acetyl-beta-D-galactosamine
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-(acetylamino)-2-deoxy-beta-D-galactopyranose

TKG

TKG
Name:	1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
Formula:	C10 H9 N5 O3
SMILES:	C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O
InChi:	InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18)
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-08-05
Identifier:	N-(6-acetyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide

1T4

1T4
Name:	N-(pyren-1-yl)acetamide
Formula:	C18 H13 N O
SMILES:	O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:	InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)
Definition date:	2013-05-25
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	N-(pyren-1-yl)acetamide

TKH

TKH
Name:	[4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
Formula:	C16 H9 Br F2 N2 O
SMILES:	Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
InChi:	InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H
Definition date:	2021-01-05
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-benzaldehyde

TYQ

TYQ
Name:	3-AMINO-6-HYDROXY-TYROSINE
Formula:	C9 H12 N2 O4
SMILES:	O=C(O)C(N)Cc1c(O)cc(O)c(N)c1
InChi:	InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1
Definition date:	1999-08-26
Last modified:	2024-09-27
Identifier:	3-amino-6-hydroxy-L-tyrosine

R4F

R4F
Name:	1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C13 H13 N O2
SMILES:	CC(C)C(=O)n1cc(C=O)c2ccccc21
InChi:	InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde

V3W

V3W
Name:	4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde
Formula:	C14 H17 N O3
SMILES:	COC1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C14H17NO3/c1-18-13-6-8-15(9-7-13)14(17)12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3
Definition date:	2021-04-09
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde

TKI

TKI
Name:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid
Formula:	C10 H16 N4 O2
SMILES:	CCc1nc(CC)nc(n1)N(C)CC(O)=O
InChi:	InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)
Synonyms:	2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)
Definition date:	2023-01-06
Last modified:	2024-09-27
Release date:	2023-11-29
Identifier:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid

TYR

TYR
Name:	TYROSINE
Formula:	C9 H11 N O3
SMILES:	O=C(O)C(N)Cc1ccc(O)cc1
InChi:	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-tyrosine

P2Y

P2Y
Name:	(2S)-PYRROLIDIN-2-YLMETHYLAMINE
Formula:	C5 H12 N2
SMILES:	NCC1NCCC1
InChi:	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
Definition date:	2003-03-20
Last modified:	2024-09-27
Identifier:	1-[(2S)-pyrrolidin-2-yl]methanamine

LEA

LEA
Name:	PENTANOIC ACID
Formula:	C5 H10 O2
SMILES:	O=C(O)CCCC
InChi:	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Synonyms:	VALERIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	pentanoic acid

TYS

TYS
Name:	O-SULFO-L-TYROSINE
Formula:	C9 H11 N O6 S
SMILES:	O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1
InChi:	InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	O-sulfo-L-tyrosine

WE0

WE0
Name:	(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
Formula:	C28 H35 N3 O7
SMILES:	CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O
InChi:	InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1
Definition date:	2016-12-12
Last modified:	2024-09-27
Release date:	2017-12-20
Identifier:	(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

TYT

TYT
Name:	TYROSINE DERIVATIVE
Formula:	C18 H20 N2 O4
SMILES:	O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3
InChi:	InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+
Synonyms:	2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
Definition date:	2002-06-21
Last modified:	2024-09-27
Identifier:	3-{(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl}alanine

TKK

TKK
Name:	1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
Formula:	C16 H10 Br2 N2 O
SMILES:	Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3
InChi:	InChI=1S/C16H10Br2N2O/c17-14-4-2-1-3-13(14)16-19-7-8-20(16)12-6-5-11(10-21)15(18)9-12/h1-10H
Definition date:	2021-01-06
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-bromanyl-4-[2-(2-bromophenyl)imidazol-1-yl]benzaldehyde

V3Z

V3Z
Name:	(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
Formula:	C10 H11 N O6 S
SMILES:	CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate

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