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PXH

PXH
Name:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H21 N O4 S2
SMILES:	CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2
InChi:	InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1
Definition date:	2017-08-08
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid

MNL

MNL
Name:	4,N-DIMETHYLNORLEUCINE
Formula:	C8 H17 N O2
SMILES:	O=C(O)C(NC)CC(CC)C
InChi:	InChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(4R)-N,4-dimethyl-L-norleucine

VKL

VKL
Name:	3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene
Formula:	C12 H12 F2 N4
SMILES:	C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
InChi:	InChI=1S/C12H11F2N4/c1-17-12-15-4-5-18(12)7-11(16-17)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3/q+1/p+1
Definition date:	2023-03-09
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	3-[3,4-bis(fluoranyl)phenyl]-1-methyl-7,8-dihydro-6~{H}-imidazo[2,1-c][1,2,4]triazine-1,5-diium

TMD

TMD
Name:	(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(NC)C(O)C(CCCC)C
InChi:	InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid

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

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

TME

TME
Name:	PROPANE
Formula:	C3 H8
SMILES:	CCC
InChi:	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Definition date:	2001-01-24
Last modified:	2024-09-27
Identifier:	propane

T5Q

T5Q
Name:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H15 F2 N O2 S
SMILES:	CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
InChi:	InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

VKN

VKN
Name:	(1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Formula:	C7 H14 O6
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
Definition date:	2021-05-25
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	(1~{R},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

WU9

WU9
Name:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:	C32 H51 F O4
SMILES:	FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCCOCCOCC#C
InChi:	InChI=1S/C32H51FO4/c1-5-16-35-17-18-36-19-20-37-26-12-14-31(3)24(21-26)7-9-27-29-11-10-28(23(2)6-8-25(34)22-33)32(29,4)15-13-30(27)31/h1,23-24,26-30H,6-22H2,2-4H3/t23-,24-,26-,27+,28-,29+,30+,31+,32-/m1/s1
Definition date:	2022-10-19
Last modified:	2024-09-27
Release date:	2023-11-01
Identifier:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

T6V

T6V
Name:	N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide
Formula:	C12 H13 N O3 S
SMILES:	c1cc(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O
InChi:	InChI=1S/C12H13NO3S/c1-10(14)13(11-5-3-2-4-6-11)12-7-8-17(15,16)9-12/h2-8,12H,9H2,1H3/t12-/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide

MNO

MNO
Name:	(3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE
Formula:	C26 H32 N4 O7 S
SMILES:	O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
InChi:	InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide

WEL

WEL
Name:	(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C25 H37 N5 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-05
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

RXW

RXW
Name:	(5-methyl-1H-indazol-6-yl)boronic acid
Formula:	C8 H9 B N2 O2
SMILES:	Cc1cc2cn[nH]c2cc1B(O)O
InChi:	InChI=1S/C8H9BN2O2/c1-5-2-6-4-10-11-8(6)3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
Synonyms:	5-Methyl-1H-indazole-6-boronic acid
Definition date:	2020-10-31
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	(5-methyl-1~{H}-indazol-6-yl)boronic acid

OAA

OAA
Name:	OXALOACETATE ION
Formula:	C4 H3 O5
SMILES:	[O-]C(=O)CC(=O)C(=O)O
InChi:	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-carboxy-3-oxopropanoate

PXL

PXL
Name:	3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
Formula:	C8 H9 N O3
SMILES:	O=Cc1c(cnc(c1O)C)CO
InChi:	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Synonyms:	PYRIDOXAL
Definition date:	2004-05-24
Last modified:	2024-09-27
Identifier:	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

T6W

T6W
Name:	2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H16 Cl N2 O4 S
SMILES:	CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS
InChi:	InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2-,14,16,17,18,20)/p+1
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	[3-chloranyl-4-[2-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)propan-2-yl]oxy-phenyl]-oxidanyl-oxidanylidene-azanium

QDO

QDO
Name:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
Formula:	C10 H8 Br2 N2 O2
SMILES:	[O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
InChi:	InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
Synonyms:	conoidin A
Definition date:	2013-05-31
Last modified:	2024-09-27
Release date:	2013-07-31
Identifier:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide

T6Y

T6Y
Name:	1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
Formula:	C11 H15 Cl N2 O S
SMILES:	N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Cl
InChi:	InChI=1S/C11H15ClN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

U0Y

U0Y
Name:	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
Formula:	C14 H18 N2 O2
SMILES:	N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
InChi:	InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/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-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one

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

ZEU

ZEU
Name:	9-hydroxynonanoic acid
Formula:	C9 H18 O3
SMILES:	O=C(O)CCCCCCCCO
InChi:	InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
Definition date:	2012-12-18
Last modified:	2024-09-27
Release date:	2019-06-19
Identifier:	9-hydroxynonanoic 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

WEQ

WEQ
Name:	(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen
Formula:	C25 H37 N5 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-09-05
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1R,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

T5W

T5W
Name:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H15 Cl2 N O2 S
SMILES:	CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
InChi:	InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

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