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MV9

MV9
Name:	(2~{R})-3-methyl-2-(methylamino)butanoic acid
Formula:	C6 H13 N O2
SMILES:	CN[CH](C(C)C)C(O)=O
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m1/s1
Synonyms:	N-Methyl-D-valine
Definition date:	2015-12-01
Last modified:	2024-09-27
Release date:	2016-03-16
Identifier:	(2~{R})-3-methyl-2-(methylamino)butanoic acid

MVA

MVA
Name:	N-METHYLVALINE
Formula:	C6 H13 N O2
SMILES:	O=C(O)C(NC)C(C)C
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-methyl-L-valine

QXN

QXN
Name:	2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
Formula:	C19 H29 N3 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
InChi:	InChI=1S/C19H29N3O2/c1-4-19(5-2,15-23)18(24)20-17-8-6-7-16(13-17)14-22-11-9-21(3)10-12-22/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,24)
Definition date:	2020-08-19
Last modified:	2024-09-27
Release date:	2021-06-30
Identifier:	2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

LM0

LM0
Name:	(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
Formula:	C14 H17 N3 O3
SMILES:	CC(=O)NNC(=O)C1Cc2ccccc2CN1C(C)=O
InChi:	InChI=1S/C14H17N3O3/c1-9(18)15-16-14(20)13-7-11-5-3-4-6-12(11)8-17(13)10(2)19/h3-6,13H,7-8H2,1-2H3,(H,15,18)(H,16,20)/t13-/m0/s1
Definition date:	2023-08-15
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

N9R

N9R
Name:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:	C16 H14 N4 O
SMILES:	Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:	InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:	2023-01-11
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide

QXQ

QXQ
Name:	~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide
Formula:	C24 H28 N2 O4
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4cc3C2)c1
InChi:	InChI=1S/C24H28N2O4/c1-3-24(4-2,15-27)23(28)25-20-7-5-6-17(10-20)13-26-9-8-18-11-21-22(30-16-29-21)12-19(18)14-26/h5-7,10-12,15H,3-4,8-9,13-14,16H2,1-2H3,(H,25,28)
Definition date:	2020-08-19
Last modified:	2024-09-27
Release date:	2021-06-30
Identifier:	~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide

1MH

1MH
Name:	3-pyridin-3-yl-L-alanine
Formula:	C8 H10 N2 O2
SMILES:	O=C(O)C(N)Cc1cccnc1
InChi:	InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1
Definition date:	2013-03-28
Last modified:	2024-09-27
Release date:	2013-06-12
Identifier:	3-pyridin-3-yl-L-alanine

OW9

OW9
Name:	1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile
Formula:	C16 H11 N3 O
SMILES:	Cc1cccc(c1)C(=O)n2cc(C#N)c3cnccc23
InChi:	InChI=1S/C16H11N3O/c1-11-3-2-4-12(7-11)16(20)19-10-13(8-17)14-9-18-6-5-15(14)19/h2-7,9-10H,1H3
Definition date:	2022-09-22
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile

L7S

L7S
Name:	3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide
Formula:	C13 H14 N2 O3
SMILES:	O=C2N(C(=O)CC2c1cccc(C(=O)N)c1)CC
InChi:	InChI=1S/C13H14N2O3/c1-2-15-11(16)7-10(13(15)18)8-4-3-5-9(6-8)12(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)/t10-/m1/s1
Definition date:	2014-07-02
Last modified:	2024-09-27
Release date:	2015-03-04
Identifier:	3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide

RBL

RBL
Name:	D-ribulose
Formula:	C5 H10 O5
SMILES:	O=C(CO)C(O)C(O)CO
InChi:	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
Definition date:	2009-01-26
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	D-ribulose

N9X

N9X
Name:	Ertapenem
Formula:	C22 H27 N3 O7 S
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O
InChi:	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1
Synonyms:	(3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
Definition date:	2022-08-16
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

QXU

QXU
Name:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone
Formula:	C10 H10 O2
SMILES:	CC(=O)[CH]1O[CH]1c2ccccc2
InChi:	InChI=1S/C10H10O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m1/s1
Definition date:	2022-11-16
Last modified:	2024-09-27
Release date:	2023-11-22
Identifier:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone

L7U

L7U
Name:	~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
Formula:	C26 H37 N3 O3 S2
SMILES:	COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
InChi:	InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1
Definition date:	2022-06-20
Last modified:	2024-09-27
Release date:	2023-04-26
Identifier:	~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

TS5

TS5
Name:	GLUTATHIONYLSPERMIDINE
Formula:	C17 H34 N6 O5 S
SMILES:	O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS
InChi:	InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
Definition date:	2001-02-28
Last modified:	2024-09-27
Identifier:	L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide

5JP

5JP
Name:	N-methyl-L-serine
Formula:	C4 H9 N O3
SMILES:	O=C(O)C(CO)NC
InChi:	InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m0/s1
Definition date:	2015-10-02
Last modified:	2024-09-27
Release date:	2015-10-28
Identifier:	N-methyl-L-serine

PCA

PCA
Name:	PYROGLUTAMIC ACID
Formula:	C5 H7 N O3
SMILES:	O=C(O)C1NC(=O)CC1
InChi:	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5-oxo-L-proline

LMB

LMB
Name:	Leptomycin B, bound form
Formula:	C33 H52 O7
SMILES:	O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC
InChi:	InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid

5JR

5JR
Name:	N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
Formula:	C33 H42 N8 O5
SMILES:	CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5
InChi:	InChI=1S/C33H42N8O5/c1-5-29(42)35-27-10-7-8-11-28(27)36-32-34-21-23-22-41(24-18-25(45-3)20-26(19-24)46-4)33(44)40(31(23)37-32)13-9-12-38-14-16-39(17-15-38)30(43)6-2/h7-8,10-11,18-21H,5-6,9,12-17,22H2,1-4H3,(H,35,42)(H,34,36,37)
Definition date:	2021-08-19
Last modified:	2024-09-27
Release date:	2022-03-30
Identifier:	~{N}-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4~{H}-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide

OWF

OWF
Name:	(3S)-3-hydroxy-D-asparagine
Formula:	C4 H8 N2 O4
SMILES:	NC(=O)C(O)C(N)C(O)=O
InChi:	InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m1/s1
Definition date:	2022-05-18
Last modified:	2024-09-27
Release date:	2023-01-11
Identifier:	(3S)-3-hydroxy-D-asparagine

LMC

LMC
Name:	(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
Formula:	C18 H21 N O
SMILES:	O=CC=C(C=CC=C2N(c1ccccc1C2(C)C)C)C
InChi:	InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+
Synonyms:	(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal
Definition date:	2008-12-09
Last modified:	2024-09-27
Identifier:	(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal

UX8

UX8
Name:	(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid
Formula:	C11 H12 N2 O3
SMILES:	N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10+/m0/s1
Definition date:	2021-03-25
Last modified:	2024-09-27
Release date:	2021-04-21
Identifier:	(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid

TS9

TS9
Name:	(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
Formula:	C6 H13 N O4
SMILES:	O=C(O)C(N)C(O)(C)C(O)C
InChi:	InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1
Definition date:	2008-03-11
Last modified:	2024-09-27
Identifier:	(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid (non-preferred name)

RBS

RBS
Name:	N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
Formula:	C17 H14 N4 O
SMILES:	O=C(/C=C)Nc3cc1c(ncnc1Nc2ccccc2)cc3
InChi:	InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
Definition date:	2006-08-02
Last modified:	2024-09-27
Identifier:	N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

NA3

NA3
Name:	(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
Formula:	C10 H9 Br N2 O4
SMILES:	O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
InChi:	InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
Definition date:	2003-11-07
Last modified:	2024-09-27
Identifier:	(3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid

LME

LME
Name:	(2S,3R)-2-azanyl-3-methyl-pentanedioic acid
Formula:	C6 H11 N O4
SMILES:	O=C(O)C(N)C(CC(=O)O)C
InChi:	InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1
Synonyms:	(3R)-3-methyl-L-glutamic acid
Definition date:	2004-11-05
Last modified:	2024-09-27
Identifier:	(3R)-3-methyl-L-glutamic acid

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