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TQ8

TQ8
Name:	N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
Formula:	C17 H18 Cl N O3 S
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CCl
InChi:	InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
Synonyms:	CAS329306
Definition date:	2010-11-17
Last modified:	2024-09-27
Identifier:	N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide

L5P

L5P
Name:	(2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
Formula:	C11 H23 N2 O9 P
SMILES:	NC(C(O)=O)CCCCNCC(=O)C(O)C(COP(O)(O)=O)O
InChi:	InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
Definition date:	2014-11-17
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	(2S)-2-amino-6-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}hexanoic acid (non-preferred name)

TQ9

TQ9
Name:	5-CHLORO-4-OXOPENTANOIC ACID
Formula:	C5 H7 Cl O3
SMILES:	OC(=O)CCC(=O)CCl
InChi:	InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
Definition date:	2010-11-17
Last modified:	2024-09-27
Identifier:	5-chloro-4-oxo-pentanoic acid

OV9

OV9
Name:	2-azanyl-4-oxidanylidene-3~{H}-pteridine-7-carboxylic acid
Formula:	C7 H5 N5 O3
SMILES:	NC1=Nc2nc(cnc2C(=O)N1)C(O)=O
InChi:	InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)
Definition date:	2023-02-14
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-azanyl-4-oxidanylidene-3~{H}-pteridine-7-carboxylic acid

8NR

8NR
Name:	ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
Formula:	C21 H25 N3 O3
SMILES:	CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2
InChi:	InChI=1S/C21H25N3O3/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)17-8-7-16-13-15-5-3-4-6-18(15)22-19(16)14-17/h7-8,13-14H,2-6,9-12H2,1H3
Definition date:	2017-08-14
Last modified:	2024-09-27
Release date:	2018-08-29
Identifier:	ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate

TAU

TAU
Name:	2-AMINOETHANESULFONIC ACID
Formula:	C2 H7 N O3 S
SMILES:	O=S(=O)(O)CCN
InChi:	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Definition date:	2001-12-05
Last modified:	2024-09-27
Identifier:	2-aminoethanesulfonic acid

OVA

OVA
Name:	3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
Formula:	C16 H26 O5
SMILES:	O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2
InChi:	InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
Synonyms:	OVALICIN
Definition date:	1999-07-23
Last modified:	2024-09-27
Identifier:	(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexanone

U4U

U4U
Name:	1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
Formula:	C23 H22 Cl F N2 O3
SMILES:	Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
InChi:	InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one

MSA

MSA
Name:	(2-S-METHYL) SARCOSINE
Formula:	C4 H9 N O2 S
SMILES:	O=C(O)C(SC)NC
InChi:	InChI=1S/C4H9NO2S/c1-5-3(8-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R)-(methylamino)(methylsulfanyl)ethanoic acid

SHF

SHF
Name:	LAEVULINIC ACID
Formula:	C5 H8 O3
SMILES:	O=C(C)CCC(=O)O
InChi:	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Synonyms:	LEVULINIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-oxopentanoic acid

SHG

SHG
Name:	2-deoxy-2-fluoro-beta-D-glucopyranose
Formula:	C6 H11 F O5
SMILES:	FC1C(O)C(O)C(OC1O)CO
InChi:	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
Synonyms:	2-deoxy-2-fluoro-beta-D-glucose
Definition date:	2009-01-17
Last modified:	2024-09-27
Identifier:	2-deoxy-2-fluoro-beta-D-glucopyranose

OEW

OEW
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C30 H43 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O
InChi:	InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1
Synonyms:	Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
Definition date:	2020-03-02
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

QHR

QHR
Name:	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
Formula:	C37 H32 N4 O4
SMILES:	Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
InChi:	InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)
Definition date:	2022-11-01
Last modified:	2024-09-27
Release date:	2023-02-22
Identifier:	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

MSE

MSE
Name:	SELENOMETHIONINE
Formula:	C5 H11 N O2 Se
SMILES:	O=C(O)C(N)CC[Se]C
InChi:	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-4-(methylselanyl)butanoic acid

SHL

SHL
Name:	5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
Formula:	C7 H6 O5
SMILES:	O=C1C=C(OC(=C1O)C)C(=O)O
InChi:	InChI=1S/C7H6O5/c1-3-6(9)4(8)2-5(12-3)7(10)11/h2,9H,1H3,(H,10,11)
Synonyms:	Comenic acid
Definition date:	2012-09-14
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid

U50

U50
Name:	2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
Formula:	C23 H29 Cl2 N7 O2
SMILES:	CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C
InChi:	InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30)
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide

TB2

TB2
Name:	(4-tert-butylphenyl)acetaldehyde
Formula:	C12 H16 O
SMILES:	O=CCc1ccc(cc1)C(C)(C)C
InChi:	InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3
Definition date:	2011-03-16
Last modified:	2024-09-27
Identifier:	(4-tert-butylphenyl)acetaldehyde

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

TQK

TQK
Name:	2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
Formula:	C17 H14 N2 O
SMILES:	Cc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:	InChI=1S/C17H14N2O/c1-13-11-16(8-7-15(13)12-20)19-10-9-18-17(19)14-5-3-2-4-6-14/h2-12H,1H3
Definition date:	2021-01-12
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde

L61

L61
Name:	2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:	C14 H19 N O3
SMILES:	O=C(OCC(C)C)NC(c1ccccc1)CC=O
InChi:	InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
Definition date:	2013-02-11
Last modified:	2024-09-27
Release date:	2013-05-22
Identifier:	2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate

SHO

SHO
Name:	5-HYDROXYLAEVULINIC ACID
Formula:	C5 H10 O3
SMILES:	O=C(O)CCCCO
InChi:	InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
Synonyms:	5-HYDROXYPENTANOIC ACID
Definition date:	2004-07-11
Last modified:	2024-09-27
Identifier:	5-hydroxypentanoic acid

L62

L62
Name:	cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:	C15 H19 N O3
SMILES:	O=C(OC1CCCC1)NC(c2ccccc2)CC=O
InChi:	InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1
Definition date:	2013-02-11
Last modified:	2024-09-27
Release date:	2013-05-22
Identifier:	cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate

MSI

MSI
Name:	1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
Formula:	C20 H20 N2 O5 S
SMILES:	O=S(=O)(c2cc1C(=O)C(=O)N(c1cc2)C)N4C(COc3ccccc3)CCC4
InChi:	InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-1H-indole-2,3-dione

U54

U54
Name:	(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Formula:	C21 H41 N5 O4
SMILES:	NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
InChi:	InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1
Definition date:	2023-01-25
Last modified:	2024-09-27
Release date:	2023-09-13
Identifier:	(1~{S},2~{R},3~{R},4~{R},5~{R})-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

8O5

8O5
Name:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
Formula:	C30 H36 N4 O5
SMILES:	O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:	InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
Definition date:	2017-02-14
Last modified:	2024-09-27
Release date:	2018-03-07
Identifier:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide

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