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RRV

RRV
Name:	(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
Formula:	C16 H25 N O4
SMILES:	O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO
InChi:	InChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
Definition date:	2014-04-11
Last modified:	2024-09-27
Release date:	2014-12-10
Identifier:	(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide

5LL

5LL
Name:	5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O4
SMILES:	O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2024-09-27
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

NBU

NBU
Name:	N-BUTANE
Formula:	C4 H10
SMILES:	CCCC
InChi:	InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
Definition date:	1999-10-10
Last modified:	2024-09-27
Identifier:	butane

OYA

OYA
Name:	OCTANAL
Formula:	C8 H16 O
SMILES:	O=CCCCCCCC
InChi:	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Synonyms:	OCTYL ALDEHYDE
Definition date:	2007-07-09
Last modified:	2024-09-27
Identifier:	octanal

UZ9

UZ9
Name:	(2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID
Formula:	C30 H50 N2 O4
SMILES:	O=C(O)C(N)CCCCNC(=O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C
InChi:	InChI=1S/C30H50N2O4/c1-19(7-12-27(34)32-17-5-4-6-26(31)28(35)36)23-10-11-24-22-9-8-20-18-21(33)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-20,22-26H,4-18,31H2,1-3H3,(H,32,34)(H,35,36)/t19-,20-,22+,23-,24+,25+,26+,29+,30-/m1/s1
Definition date:	2004-03-08
Last modified:	2024-09-27
Identifier:	N~6~-[(5beta,14beta,17alpha)-3,24-dioxocholan-24-yl]-L-lysine

5LM

5LM
Name:	5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O3 S
SMILES:	O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2024-09-27
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

Q6U

Q6U
Name:	1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
Formula:	C9 H14 N2 O
SMILES:	C#CCN1CCN(CC1)C(C)=O
InChi:	InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one

UZA

UZA
Name:	(2S,6E)-2-amino-2-methylnon-6-enoic acid
Formula:	C10 H19 N O2
SMILES:	NC(C(=O)O)(C)CCCC=CCC
InChi:	InChI=1S/C10H19NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h4-5H,3,6-8,11H2,1-2H3,(H,12,13)/b5-4+/t10-/m0/s1
Definition date:	2020-06-08
Last modified:	2024-09-27
Release date:	2020-07-22
Identifier:	(2S,6E)-2-amino-2-methylnon-6-enoic acid

QM8

QM8
Name:	6-Sulfanyl-L-norleucine
Formula:	C6 H13 N O2 S
SMILES:	N[CH](CCCCS)C(O)=O
InChi:	InChI=1S/C6H13NO2S/c7-5(6(8)9)3-1-2-4-10/h5,10H,1-4,7H2,(H,8,9)/t5-/m0/s1
Synonyms:	(2S)-2-azanyl-6-sulfanyl-hexanoic acid
Definition date:	2020-06-30
Last modified:	2024-09-27
Release date:	2022-01-26
Identifier:	(2~{S})-2-azanyl-6-sulfanyl-hexanoic acid

OYD

OYD
Name:	6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
Formula:	C12 H20 N4 O3
SMILES:	C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O
InChi:	InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+
Definition date:	2019-07-18
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione

L9U

L9U
Name:	2-bromo-N-[(thiophen-2-yl)methyl]acetamide
Formula:	C7 H8 Br N O S
SMILES:	O=C(NCc1cccs1)CBr
InChi:	InChI=1S/C7H8BrNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	2-bromo-N-[(thiophen-2-yl)methyl]acetamide

1OL

1OL
Name:	(2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(C)CC(O)C(N)CC(C)C
InChi:	InChI=1S/C10H21NO3/c1-6(2)4-8(11)9(12)5-7(3)10(13)14/h6-9,12H,4-5,11H2,1-3H3,(H,13,14)/t7-,8+,9+/m1/s1
Synonyms:	Leu*Ala
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid

QMB

QMB
Name:	5-Mercapto-norvaline
Formula:	C5 H11 N O2 S
SMILES:	N[CH](CCCS)C(O)=O
InChi:	InChI=1S/C5H11NO2S/c6-4(5(7)8)2-1-3-9/h4,9H,1-3,6H2,(H,7,8)/t4-/m0/s1
Synonyms:	(2S)-2-azanyl-5-sulfanyl-pentanoic acid
Definition date:	2020-06-30
Last modified:	2024-09-27
Release date:	2022-01-26
Identifier:	(2~{S})-2-azanyl-5-sulfanyl-pentanoic acid

OYG

OYG
Name:	6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H10 N2 O3
SMILES:	N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
InChi:	InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+
Definition date:	2019-07-18
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione

TG3

TG3
Name:	ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Formula:	C33 H52 N4 O8
SMILES:	CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C
InChi:	InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1
Definition date:	2020-06-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate

PEA

PEA
Name:	2-PHENYLETHYLAMINE
Formula:	C8 H12 N
SMILES:	c1ccccc1CC[NH3+]
InChi:	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-phenylethanaminium

L9Z

L9Z
Name:	(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
Formula:	C8 H15 N O5
SMILES:	NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1
Definition date:	2019-08-01
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

PEB

PEB
Name:	PHYCOERYTHROBILIN
Formula:	C33 H40 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

OYI

OYI
Name:	3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C11 H12 F N O2 S
SMILES:	CN(CCS)C(=O)c1ccc(C=O)c(F)c1
InChi:	InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
Definition date:	2022-09-28
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

1OP

1OP
Name:	O-(5-hydroxypentyl)-L-tyrosine
Formula:	C14 H21 N O4
SMILES:	O=C(O)C(N)Cc1ccc(OCCCCCO)cc1
InChi:	InChI=1S/C14H21NO4/c15-13(14(17)18)10-11-4-6-12(7-5-11)19-9-3-1-2-8-16/h4-7,13,16H,1-3,8-10,15H2,(H,17,18)/t13-/m0/s1
Definition date:	2013-04-11
Last modified:	2024-09-27
Release date:	2013-06-12
Identifier:	O-(5-hydroxypentyl)-L-tyrosine

NC1

NC1
Name:	NITROCEFIN ACYL-SERINE
Formula:	C24 H21 N5 O11 S2
SMILES:	[O-]C(=O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C([O-])=O)C=Cc3ccc([N+]([O-])=O)cc3[N+]([O-])=O
InChi:	InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20-,21+/m0/s1
Definition date:	2002-10-08
Last modified:	2024-09-27
Identifier:	(2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate

PEC

PEC
Name:	S,S-PENTYLTHIOCYSTEINE
Formula:	C8 H17 N O2 S2
SMILES:	O=C(O)C(N)CSSCCCCC
InChi:	InChI=1S/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-(pentyldisulfanyl)-L-alanine

MXR

MXR
Name:	(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:	C17 H27 N3 O5 S
SMILES:	O=C(O)C2=NC(C(C2SC1CC(C(=O)N(C)C)NC1)C)C(C=O)C(O)C
InChi:	InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12-,13-,15+/m1/s1
Synonyms:	meropenem bound form (tautomerism)
Definition date:	2012-10-02
Last modified:	2024-09-27
Release date:	2013-06-19
Identifier:	(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

PED

PED
Name:	PENTANE-3,4-DIOL-5-PHOSPHATE
Formula:	C5 H13 O6 P
SMILES:	O=P(O)(O)OCC(O)C(O)CC
InChi:	InChI=1S/C5H13O6P/c1-2-4(6)5(7)3-11-12(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t4-,5+/m0/s1
Synonyms:	OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
Definition date:	2001-01-11
Last modified:	2024-09-27
Identifier:	1,2-dideoxy-5-O-phosphono-D-erythro-pentitol

LA2

LA2
Name:	N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine
Formula:	C14 H28 N2 O3 S2
SMILES:	O=C(O)C(N)CCCCNC(=O)CCCCC(S)CCS
InChi:	InChI=1S/C14H28N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11(21)8-10-20/h11-12,20-21H,1-10,15H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1
Synonyms:	lipoyllysine
Definition date:	2008-04-16
Last modified:	2024-09-27
Identifier:	N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine

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