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LE6

LE6
Name:	(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C21 H25 Cl O6
SMILES:	CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
InChi:	InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
Synonyms:	Dapagliflozin
Definition date:	2022-11-18
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

LFL

LFL
Name:	(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
Formula:	C21 H25 Cl O5 S
SMILES:	CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](SC)[CH](O)[CH](O)[CH]3O)cc1
InChi:	InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
Synonyms:	Sotagliflozin
Definition date:	2022-11-18
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol

67I

67I
Name:	(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
Formula:	C11 H10 Br2 N2 O2
SMILES:	N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
InChi:	InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
Definition date:	2023-01-12
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(2~{S})-2-azanyl-3-[5,7-bis(bromanyl)-1~{H}-indol-3-yl]propanoic acid

EIA

EIA
Name:	(1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione
Formula:	C29 H38 N2 O4
SMILES:	CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3C=C[CH]12)C5=O)O
InChi:	InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+,27-25-/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1
Synonyms:	ikarugamycin
Definition date:	2023-06-14
Last modified:	2023-11-10
Release date:	2023-11-15

EIU

EIU
Name:	(1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
Formula:	C29 H40 N2 O5
SMILES:	CC[CH]1C[CH]2C[CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O
InChi:	InChI=1S/C29H40N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,11-12,17-22,25-26,32-33H,3,8-10,13-16H2,1-2H3,(H,30,34)(H,31,36)/b7-4+,11-5+,12-6+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1
Definition date:	2023-06-15
Last modified:	2023-11-10
Release date:	2023-11-15

F7Z

F7Z
Name:	(1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione
Formula:	C29 H38 N2 O5
SMILES:	CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3[CH]6O[CH]6[CH]12)C5=O)O
InChi:	InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,10-9+,25-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,27-,28+/m1/s1
Synonyms:	epoxyikarugamycin
Definition date:	2023-06-29
Last modified:	2023-11-10
Release date:	2023-11-15

E5I

E5I
Name:	(1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone
Formula:	C29 H38 N2 O6
SMILES:	CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O
InChi:	InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1
Synonyms:	10-Epi-maltophilin
Definition date:	2023-06-14
Last modified:	2023-11-10
Release date:	2023-11-15

JFF

JFF
Name:	(2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
Formula:	C19 H26 Cl N5 O6 S
SMILES:	NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl
InChi:	InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
Definition date:	2022-08-10
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(2~{R})-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid

JJ9

JJ9
Name:	N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
Formula:	C15 H15 N3 O3 S
SMILES:	CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
InChi:	InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)
Definition date:	2022-08-18
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	~{N}-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide

E9V

E9V
Name:	N-methyl-L-histidine
Formula:	C7 H11 N3 O2
SMILES:	CNC(Cc1cnc[NH]1)C(=O)O
InChi:	InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Definition date:	2017-12-14
Last modified:	2023-11-08
Release date:	2018-04-18
Identifier:	N-methyl-L-histidine

XY9

XY9
Name:	2,3,4-tri-O-sulfo-beta-D-xylopyranose
Formula:	C5 H10 O14 S3
SMILES:	OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:	InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1
Definition date:	2022-08-09
Last modified:	2023-11-06
Release date:	2023-07-12
Identifier:	2,3,4-tri-O-sulfo-beta-D-xylopyranose

XQZ

XQZ
Name:	N-T-Butylhydroxylamine
Formula:	C4 H11 N O
SMILES:	CC(C)(C)NO
InChi:	InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3
Synonyms:	N-hydroxy-2-methylpropan-2-amine
Definition date:	2022-12-05
Last modified:	2023-11-06
Release date:	2023-07-12
Identifier:	N-hydroxy-2-methylpropan-2-amine

RTS

RTS
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Formula:	C22 H21 Cl N4 O4 S
SMILES:	CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide

O65

O65
Name:	3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
Formula:	C10 H12 O4
SMILES:	Cc1c(CO)cc(cc1CO)C(O)=O
InChi:	InChI=1S/C10H12O4/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3,11-12H,4-5H2,1H3,(H,13,14)
Definition date:	2020-02-10
Last modified:	2023-11-03
Release date:	2021-02-17
Identifier:	3,5-bis(hydroxymethyl)-4-methyl-benzoic acid

XCP

XCP
Name:	(1S,2S)-2-aminocyclopentanecarboxylic acid
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1CCCC1N
InChi:	InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1
Definition date:	2008-02-05
Last modified:	2023-11-03
Identifier:	(1S,2S)-2-aminocyclopentanecarboxylic acid

UB4

UB4
Name:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
Formula:	C11 H12 N2 O2 S
SMILES:	C(O)(C(CCc2nc1ccccc1s2)N)=O
InChi:	InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
Definition date:	2020-05-06
Last modified:	2023-11-03
Release date:	2020-05-20
Identifier:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid

THO

THO
Name:	REDUCED THREONINE
Formula:	C4 H11 N O2
SMILES:	OCC(N)C(O)C
InChi:	InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	(2R,3R)-2-aminobutane-1,3-diol

NR0

NR0
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-2-(6-amino-9H-purin-9-yl)-N-(2-oxoethyl)acetamide
Formula:	C13 H17 N7 O4
SMILES:	OC(=O)CN(C1COCC1N)C(=O)Cn1cnc2c(N)ncnc21
InChi:	InChI=1S/C13H17N7O4/c14-7-3-24-4-8(7)20(2-10(22)23)9(21)1-19-6-18-11-12(15)16-5-17-13(11)19/h5-8H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8-/m0/s1
Definition date:	2022-04-07
Last modified:	2023-11-03
Release date:	2023-04-05
Identifier:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine

RTY

RTY
Name:	4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
Formula:	C14 H20 Br N O4
SMILES:	BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1
InChi:	InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1
Definition date:	2009-07-01
Last modified:	2023-11-03
Identifier:	4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid

THR

THR
Name:	THREONINE
Formula:	C4 H9 N O3
SMILES:	O=C(O)C(N)C(O)C
InChi:	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	L-threonine

V4F

V4F
Name:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C12 H13 N2 O6 P
SMILES:	NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19)
Definition date:	2023-02-21
Last modified:	2023-11-03
Release date:	2023-07-19
Identifier:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid

WYK

WYK
Name:	(2S,4S)-4-hydroxy-L-arginine
Formula:	C6 H14 N4 O3
SMILES:	N[CH](C[CH](O)CNC(N)=N)C(O)=O
InChi:	InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4-/m0/s1
Synonyms:	(2S,4S)-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid
Definition date:	2023-05-23
Last modified:	2023-11-03
Release date:	2023-08-09
Identifier:	(2~{S},4~{S})-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid

PFF

PFF
Name:	4-FLUORO-L-PHENYLALANINE
Formula:	C9 H10 F N O2
SMILES:	Fc1ccc(cc1)CC(C(=O)O)N
InChi:	InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Definition date:	2003-07-30
Last modified:	2023-11-03
Identifier:	4-fluoro-L-phenylalanine

ZGL

ZGL
Name:	D-alpha-glutamine
Formula:	C5 H10 N2 O3
SMILES:	O=C(N)C(N)CCC(=O)O
InChi:	InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1
Synonyms:	Iso-D-glutamine
Definition date:	2011-10-27
Last modified:	2023-11-03
Identifier:	D-alpha-glutamine

NRC

NRC
Name:	methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
Formula:	C16 H15 Cl N2 O3
SMILES:	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(=O)OC
InChi:	InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate

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