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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

SKJ

SKJ
Name:	beta-methylnorleucine
Formula:	C7 H15 N O2
SMILES:	CCC[CH](C)[CH](N)C(O)=O
InChi:	InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
Synonyms:	(2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid
Definition date:	2020-03-10
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(2~{S},3~{R})-2-azanyl-3-methyl-hexanoic 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

Q6K

Q6K
Name:	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
Formula:	C28 H35 N7 O2
SMILES:	CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
Definition date:	2020-05-25
Last modified:	2024-09-27
Release date:	2020-11-11
Identifier:	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

SKL

SKL
Name:	2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
Formula:	C21 H14 Cl N3 O4
SMILES:	[O-][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)c1nc2cc(C)ccc2o1
InChi:	InChI=1S/C21H14ClN3O4/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-5-14(6-4-13)23-20(26)16-11-15(25(27)28)7-8-17(16)22/h2-11H,1H3,(H,23,26)
Definition date:	2022-07-07
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide

QKV

QKV
Name:	(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
Formula:	C13 H16 Br N O3
SMILES:	Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
InChi:	InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
Definition date:	2011-02-02
Last modified:	2024-09-27
Identifier:	(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol

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

M2P

M2P
Name:	D-MANNITOL-1,6-DIPHOSPHATE
Formula:	C6 H16 O12 P2
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)COP(=O)(O)O
InChi:	InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
Synonyms:	1,6-DI-O-PHOSPHONO-D-MANNITOL
Definition date:	2005-04-26
Last modified:	2024-09-27
Identifier:	1,6-di-O-phosphono-D-mannitol

SKN

SKN
Name:	((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
Formula:	C24 H27 B N4 O4
SMILES:	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:	InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
Synonyms:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
Definition date:	2020-11-23
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

OIB

OIB
Name:	hydroxylated gamma-amino valeroyl moiety
Formula:	C6 H13 N O5
SMILES:	CO[CH](CN)[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C6H13NO5/c1-12-3(2-7)4(8)5(9)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1
Synonyms:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid

OIC

OIC
Name:	OCTAHYDROINDOLE-2-CARBOXYLIC ACID
Formula:	C9 H15 N O2
SMILES:	O=C(O)C1NC2CCCCC2C1
InChi:	InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid

OYL

OYL
Name:	1-ethyl-L-histidine
Formula:	C8 H13 N3 O2
SMILES:	O=C(O)C(N)Cc1ncn(c1)CC
InChi:	InChI=1S/C8H13N3O2/c1-2-11-4-6(10-5-11)3-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3,(H,12,13)/t7-/m0/s1
Definition date:	2014-02-28
Last modified:	2024-09-27
Release date:	2014-06-25
Identifier:	1-ethyl-L-histidine

U88

U88
Name:	5-nitro-1,3-thiazole
Formula:	C3 H2 N2 O2 S
SMILES:	O=[N](=O)c1scnc1
InChi:	InChI=1S/C3H2N2O2S/c6-5(7)3-1-4-2-8-3/h1-2H
Synonyms:	halicin
Definition date:	2021-01-28
Last modified:	2024-09-27
Release date:	2021-03-03
Identifier:	5-nitro-1,3-thiazole

M2S

M2S
Name:	3-{[(R)-methylsulfinyl]methyl}-L-valine
Formula:	C7 H15 N O3 S
SMILES:	O=S(C)CC(C)(C)C(N)C(=O)O
InChi:	InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1
Synonyms:	3,3-dimethyl-methionine sulfoxide
Definition date:	2008-06-03
Last modified:	2024-09-27
Identifier:	3-{[(R)-methylsulfinyl]methyl}-L-valine

Q6R

Q6R
Name:	(R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C15 H16 Cl N3 O5 S
SMILES:	N[CH](C(=O)N[CH]([CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2
InChi:	InChI=1S/C15H16ClN3O5S/c16-8-6-25-13(19-10(8)14(21)22)11(15(23)24)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9,11,13,19H,6,17H2,(H,18,20)(H,21,22)(H,23,24)/t9-,11+,13-/m1/s1
Synonyms:	cefaclor
Definition date:	2023-03-24
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-chloranyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

QL0

QL0
Name:	3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C11 H13 N O2 S
SMILES:	CN(CCS)C(=O)c1cccc(C=O)c1
InChi:	InChI=1S/C11H13NO2S/c1-12(5-6-15)11(14)10-4-2-3-9(7-10)8-13/h2-4,7-8,15H,5-6H2,1H3
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

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

1WD

1WD
Name:	3-sulfanylpyridine-2-carboxylic acid
Formula:	C6 H5 N O2 S
SMILES:	O=C(O)c1ncccc1S
InChi:	InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)
Definition date:	2013-07-03
Last modified:	2024-09-27
Release date:	2015-09-23
Identifier:	3-sulfanylpyridine-2-carboxylic acid

L9C

L9C
Name:	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
Formula:	C23 H22 Cl2 N2 O3 S
SMILES:	O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1
InChi:	InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m0/s1
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide

QL2

QL2
Name:	6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
Formula:	C14 H10 F2 N6
SMILES:	Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N
InChi:	InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
Definition date:	2009-06-26
Last modified:	2024-09-27
Identifier:	6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile

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

RCY

RCY
Name:	(3'R)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidine-2,5-dione
Formula:	C12 H19 N2 O3
SMILES:	ON2C(CC(N1C(=O)CCC1=O)C2(C)C)(C)C
InChi:	InChI=1S/C12H20N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h8,17H,5-7H2,1-4H3/t8-/m1/s1
Synonyms:	3-Maleimido-PROXYL (bound form)
Definition date:	2007-10-05
Last modified:	2024-09-27
Identifier:	(3'R)-1'-hydroxy-2',2',5',5'-tetramethyl-1,3'-bipyrrolidine-2,5-dione

OIL

OIL
Name:	(2S,3S)-2-hydroxy-3-methylpentanoic acid
Formula:	C6 H12 O3
SMILES:	O=C(O)C(O)C(C)CC
InChi:	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Definition date:	2011-01-13
Last modified:	2024-09-27
Identifier:	(2S,3S)-2-hydroxy-3-methylpentanoic acid

TTQ

TTQ
Name:	6-AMINO-7-HYDROXY-L-TRYPTOPHAN
Formula:	C11 H13 N3 O3
SMILES:	O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)N
InChi:	InChI=1S/C11H13N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,14-15H,3,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:	2006-08-21
Last modified:	2024-09-27
Identifier:	6-amino-7-hydroxy-L-tryptophan

MVO

MVO
Name:	2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl2 N3 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H27Cl2N3O3/c21-13-18(26)23-14-15-5-9-25(10-6-15)19(27)20(7-11-28-12-8-20)24-17-3-1-16(22)2-4-17/h1-4,15,24H,5-14H2,(H,23,26)
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

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