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TFA

TFA
Name:	trifluoroacetic acid
Formula:	C2 H F3 O2
SMILES:	FC(F)(F)C(=O)O
InChi:	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	trifluoroacetic acid

LAL

LAL
Name:	N,N-DIMETHYL-L-ALANINE
Formula:	C5 H11 N O2
SMILES:	O=C(O)C(N(C)C)C
InChi:	InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1
Definition date:	2003-10-01
Last modified:	2024-09-27
Identifier:	N,N-dimethyl-L-alanine

Q84

Q84
Name:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)=O
InChi:	InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/b14-4+/t7-,8+/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

SM2

SM2
Name:	(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
Formula:	C14 H14 B N O5 S
SMILES:	O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
InChi:	InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
Definition date:	2002-10-23
Last modified:	2024-09-27
Identifier:	3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}benzoic acid

TFC

TFC
Name:	1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
Formula:	C11 H19 F3 O S
SMILES:	FC(F)(F)C(=O)CSCCCCCCCC
InChi:	InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
Definition date:	2006-01-24
Last modified:	2024-09-27
Identifier:	1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

SM3

SM3
Name:	(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
Formula:	C13 H14 B N O3 S
SMILES:	O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
InChi:	InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
Definition date:	2002-10-23
Last modified:	2024-09-27
Identifier:	{(R)-phenyl[(thiophen-2-ylacetyl)amino]methyl}boronic acid

RE6

RE6
Name:	(5R)-5-methylheptanoic acid
Formula:	C8 H16 O2
SMILES:	CCC(C)CCCC(=O)O
InChi:	InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2022-06-22
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(5R)-5-methylheptanoic acid

OJU

OJU
Name:	2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium
Formula:	C18 H33 Cl N5 O12 P2
SMILES:	C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N
InChi:	InChI=1S/C18H32ClN5O12P2/c1-24(2,7-3-5-21-14(25)10-19)8-9-33-37(29,30)36-38(31,32)34-11-12-15(26)16(27)17(35-12)23-6-4-13(20)22-18(23)28/h4,6,12,15-17,26-27H,3,5,7-11H2,1-2H3,(H4-,20,21,22,25,28,29,30,31,32)/p+1
Synonyms:	Cytidine-diphosphate with a thiol-reactive chloroacetamide (cross-linker)
Definition date:	2022-09-13
Last modified:	2024-09-27
Release date:	2023-04-12
Identifier:	2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium

Q87

Q87
Name:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Formula:	C12 H18 N4 O7
SMILES:	C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
InChi:	InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

PDM

PDM
Name:	4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID
Formula:	C14 H16 N2 O5
SMILES:	O=C(O)CCC(O)Nc1ccc(cc1)N2C(=O)CCC2=O
InChi:	InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
Synonyms:	PARA-PHENYL DIMALEMIDE
Definition date:	2002-02-06
Last modified:	2024-09-27
Identifier:	(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid

U9O

U9O
Name:	5-azanyl-1-oxidanyl-pentan-2-one
Formula:	C5 H11 N O2
SMILES:	NCCCC(=O)CO
InChi:	InChI=1S/C5H11NO2/c6-3-1-2-5(8)4-7/h7H,1-4,6H2
Definition date:	2023-08-31
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	5-azanyl-1-oxidanyl-pentan-2-one

SM4

SM4
Name:	(1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID
Formula:	C16 H16 B N O5 S
SMILES:	O=C(NC(B(O)O)c1cccc(C=CC(=O)O)c1)Cc2sccc2
InChi:	InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1
Synonyms:	(2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID
Definition date:	2006-09-06
Last modified:	2024-09-27
Identifier:	(2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid

8SN

8SN
Name:	(3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:	C13 H18 N2 O3
SMILES:	C[CH]1C[CH](N2[CH]1C=C[CH]3CCN[CH]3C2=O)C(O)=O
InChi:	InChI=1S/C13H18N2O3/c1-7-6-10(13(17)18)15-9(7)3-2-8-4-5-14-11(8)12(15)16/h2-3,7-11,14H,4-6H2,1H3,(H,17,18)/t7-,8+,9+,10+,11+/m1/s1
Definition date:	2017-03-03
Last modified:	2024-09-27
Release date:	2018-03-21
Identifier:	(3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

PDO

PDO
Name:	1,3-PROPANDIOL
Formula:	C3 H8 O2
SMILES:	OCCCO
InChi:	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	propane-1,3-diol

PDP

PDP
Name:	PYRIDOXAL-5'-DIPHOSPHATE
Formula:	C8 H11 N O9 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCc1cnc(c(O)c1C=O)C
InChi:	InChI=1S/C8H11NO9P2/c1-5-8(11)7(3-10)6(2-9-5)4-17-20(15,16)18-19(12,13)14/h2-3,11H,4H2,1H3,(H,15,16)(H2,12,13,14)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl trihydrogen diphosphate

QMK

QMK
Name:	~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide
Formula:	C11 H19 N4 O8 P
SMILES:	CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1
Definition date:	2020-07-03
Last modified:	2024-09-27
Release date:	2021-04-14
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(2-acetamidoethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

LAS

LAS
Name:	N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine
Formula:	C15 H24 N2 O7 S
SMILES:	O=C1NC(C(=O)SCC(C(=O)O)NC(=O)C)(C(O)C1C)C(O)C(C)C
InChi:	InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9?,10+,11+,15-/m1/s1
Synonyms:	LACTACYSTIN
Definition date:	2008-07-10
Last modified:	2024-09-27
Identifier:	N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine

TFI

TFI
Name:	2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE
Formula:	C19 H22 F3 N5 O5 S
SMILES:	FC(F)(F)C(=O)C(NC(=O)CN2C(=O)C(=CN=C2c1ccc(N)cc1)NS(=O)(=O)C)C(C)C
InChi:	InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide

REC

REC
Name:	CEPHALOSPORIN
Formula:	C15 H21 N3 O7 S
SMILES:	O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1N=C(C(=C)CS1)C(=O)O
InChi:	InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
Synonyms:	(2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxy lic acid
Definition date:	2007-11-14
Last modified:	2024-09-27
Identifier:	(2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

MX1

MX1
Name:	(2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID
Formula:	C18 H18 N2 O10
SMILES:	O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(C(=C)CO2)C(=O)O
InChi:	InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1
Synonyms:	MOXALACTAM (HYDROLYZED)
Definition date:	2005-09-06
Last modified:	2024-09-27
Identifier:	(2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

QML

QML
Name:	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C21 H17 Cl N2 O3
SMILES:	CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
InChi:	InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide

QMM

QMM
Name:	N,N-dimethyl-L-glutamine
Formula:	C7 H14 N2 O3
SMILES:	O=C(N(C)C)CCC(N)C(=O)O
InChi:	InChI=1S/C7H14N2O3/c1-9(2)6(10)4-3-5(8)7(11)12/h5H,3-4,8H2,1-2H3,(H,11,12)/t5-/m0/s1
Definition date:	2010-07-06
Last modified:	2024-09-27
Identifier:	N,N-dimethyl-L-glutamine

P07

P07
Name:	1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE
Formula:	C20 H18 N6
SMILES:	n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC
InChi:	InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+
Definition date:	2015-01-22
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name)

MX3

MX3
Name:	(1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID
Formula:	C14 H19 N3 O4
SMILES:	O=C(O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C
InChi:	InChI=1S/C14H19N3O4/c1-16(9-11-5-3-2-4-6-11)12(18)7-8-13(19)17(15)10-14(20)21/h2-6H,7-10,15H2,1H3,(H,20,21)
Synonyms:	AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
Definition date:	2005-09-29
Last modified:	2024-09-27
Identifier:	(1-{4-[benzyl(methyl)amino]-4-oxobutanoyl}hydrazino)acetic acid

OK3

OK3
Name:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C17 H18 B N2 O6
SMILES:	NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
Definition date:	2015-12-08
Last modified:	2024-09-27
Release date:	2016-08-10
Identifier:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

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243911

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