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NMC

NMC
Name:	N-CYCLOPROPYLMETHYL GLYCINE
Formula:	C6 H11 N O2
SMILES:	O=C(O)CNCC1CC1
InChi:	InChI=1S/C6H11NO2/c8-6(9)4-7-3-5-1-2-5/h5,7H,1-4H2,(H,8,9)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-(cyclopropylmethyl)glycine

MEQ

MEQ
Name:	N5-METHYLGLUTAMINE
Formula:	C6 H12 N2 O3
SMILES:	O=C(O)C(N)CCC(=O)NC
InChi:	InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Definition date:	2003-02-14
Last modified:	2024-09-27
Identifier:	N-methyl-L-glutamine

4CI

4CI
Name:	N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
Formula:	C21 H13 N O5 S
SMILES:	Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1
InChi:	InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28)
Definition date:	2021-07-27
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	~{N}-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide

UIL

UIL
Name:	[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid
Formula:	C7 H16 N2 O2
SMILES:	CC(C)C[CH](CN)NC(O)=O
InChi:	InChI=1S/C7H16N2O2/c1-5(2)3-6(4-8)9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m1/s1
Definition date:	2019-10-14
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid

MER

MER
Name:	(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid
Formula:	C17 H27 N3 O5 S
SMILES:	O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(N2)C(C=O)C(O)C)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/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-/m1/s1
Synonyms:	Meropenem, bound form
Definition date:	2001-02-17
Last modified:	2024-09-27
Identifier:	(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

SX
Name:	SULFUR OXIDE
Formula:	O S
SMILES:	O=S
InChi:	InChI=1S/OS/c1-2
Definition date:	1999-07-08
Last modified:	2024-09-27

SJ1

SJ1
Name:	N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
Formula:	C17 H32 N6 O6
SMILES:	O=C(NC(C(=O)NC(C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
InChi:	InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1
Definition date:	2004-06-15
Last modified:	2024-09-27
Identifier:	N-[(2-methylpropoxy)carbonyl]-D-seryl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-alaninamide

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

MES

MES
Name:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Formula:	C6 H13 N O4 S
SMILES:	[O-]S(=O)(=O)CC[NH+]1CCOCC1
InChi:	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-morpholin-4-ium-4-ylethanesulfonate

NME

NME
Name:	METHYLAMINE
Formula:	C H5 N
SMILES:	NC
InChi:	InChI=1S/CH5N/c1-2/h2H2,1H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	methanamine

S3H

S3H
Name:	trisulfane
Formula:	H2 S3
SMILES:	SSS
InChi:	InChI=1S/H2S3/c1-3-2/h1-2H
Definition date:	2009-05-11
Last modified:	2024-09-27
Identifier:	trisulfane

UIM

UIM
Name:	N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide
Formula:	C28 H27 N7 O2
SMILES:	CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)cc1
InChi:	InChI=1S/C28H27N7O2/c1-16(2)27(36)34-20-9-5-19(6-10-20)24-22(23-25(29)31-15-32-26(23)35(24)4)18-7-11-21(12-8-18)37-28-30-14-13-17(3)33-28/h5-16H,1-4H3,(H,34,36)(H2,29,31,32)
Definition date:	2023-09-05
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide

KE1

KE1
Name:	meropenem, bound form
Formula:	C17 H27 N3 O5 S
SMILES:	C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
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/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
Synonyms:	(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid
Definition date:	2018-11-27
Last modified:	2024-09-27
Release date:	2018-12-19
Identifier:	(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

SJ2

SJ2
Name:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
Formula:	C9 H20 N4 O2
SMILES:	CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:	InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

MET

MET
Name:	METHIONINE
Formula:	C5 H11 N O2 S
SMILES:	O=C(O)C(N)CCSC
InChi:	InChI=1S/C5H11NO2S/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:	L-methionine

MEU

MEU
Name:	O-METHYL-GLYCINE
Formula:	C3 H7 N O2
SMILES:	O=C(OC)CN
InChi:	InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3
Definition date:	2004-03-26
Last modified:	2024-09-27
Identifier:	methyl glycinate

OGQ

OGQ
Name:	[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C33 H32 N3 O4
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1
InChi:	InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1
Definition date:	2020-03-06
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

NMI

NMI
Name:	3-(1-methyl-1H-indol-3-yl)propanoic acid
Formula:	C12 H13 N O2
SMILES:	O=C(O)CCc2c1ccccc1n(c2)C
InChi:	InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
Definition date:	2014-04-07
Last modified:	2024-09-27
Release date:	2014-06-18
Identifier:	3-(1-methyl-1H-indol-3-yl)propanoic acid

KT6

KT6
Name:	4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide
Formula:	C9 H9 Cl2 N O2 S
SMILES:	OCCNC(=O)c1cc(Cl)c(Cl)cc1S
InChi:	InChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14)
Synonyms:	5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of)
Definition date:	2022-06-07
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	4,5-bis(chloranyl)-~{N}-(2-hydroxyethyl)-2-sulfanyl-benzamide

SJ8

SJ8
Name:	(~{E})-3-(4-fluorophenyl)prop-2-enoic acid
Formula:	C9 H7 F O2
SMILES:	OC(=O)C=Cc1ccc(F)cc1
InChi:	InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	(~{E})-3-(4-fluorophenyl)prop-2-enoic acid

OGU

OGU
Name:	2,3-diOH-butyric acid
Formula:	C4 H8 O4
SMILES:	C[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m0/s1
Synonyms:	(2~{R},3~{S})-2,3-bis(oxidanyl)butanoic acid
Definition date:	2022-09-07
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{R},3~{S})-2,3-bis(oxidanyl)butanoic acid

NMK

NMK
Name:	N-methyl Lysine
Formula:	C7 H17 N2 O2
SMILES:	CN[CH](CCCC[NH3+])C(O)=O
InChi:	InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1
Definition date:	2018-10-10
Last modified:	2024-09-27
Release date:	2019-01-16
Identifier:	[(5~{S})-5-(methylamino)-6-oxidanyl-6-oxidanylidene-hexyl]azanium

NML

NML
Name:	N-METHYLACETAMIDE
Formula:	C3 H7 N O
SMILES:	O=C(NC)C
InChi:	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
Definition date:	2006-10-27
Last modified:	2024-09-27
Identifier:	N-methylacetamide

X1B

X1B
Name:	{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde
Formula:	C18 H19 N5 O4
SMILES:	O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1
InChi:	InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1
Synonyms:	CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
Definition date:	2023-10-18
Last modified:	2024-09-27
Release date:	2023-11-29
Identifier:	{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

MEZ

MEZ
Name:	(2E)-2-METHYLBUT-2-ENEDIOIC ACID
Formula:	C5 H6 O4
SMILES:	O=C(O)C=C(C(=O)O)C
InChi:	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Synonyms:	MESACONIC ACID
Definition date:	2004-11-18
Last modified:	2024-09-27
Identifier:	(2E)-2-methylbut-2-enedioic acid

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