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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

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

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

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

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

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

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

XDD

XDD
Name:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
Formula:	C14 H19 N7 O3
SMILES:	C(n1cnc2c1ncnc2N)C(=O)N(CC(O)=O)C3CCCC3N
InChi:	InChI=1S/C14H19N7O3/c15-8-2-1-3-9(8)21(5-11(23)24)10(22)4-20-7-19-12-13(16)17-6-18-14(12)20/h6-9H,1-5,15H2,(H,23,24)(H2,16,17,18)/t8-,9-/m0/s1
Definition date:	2020-12-11
Last modified:	2023-11-03
Release date:	2020-12-23
Identifier:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine

NRG

NRG
Name:	N-OMEGA-NITRO-L-ARGININE
Formula:	C6 H13 N5 O4
SMILES:	[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N
InChi:	InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
Synonyms:	NNA
Definition date:	1999-07-28
Last modified:	2023-11-03
Identifier:	N~5~-(N-nitrocarbamimidoyl)-L-ornithine

P0X

P0X
Name:	4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]quinolin-2(1H)-one
Formula:	C20 H16 Cl N3 O3
SMILES:	O=C(C1=CC(=O)Nc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1
InChi:	InChI=1S/C20H16ClN3O3/c21-13-4-3-5-14(10-13)24-9-8-23(12-19(24)26)20(27)16-11-18(25)22-17-7-2-1-6-15(16)17/h1-7,10-11H,8-9,12H2,(H,22,25)
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]quinolin-2(1H)-one

XDJ

XDJ
Name:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine
Formula:	C14 H19 N7 O4
SMILES:	C(O)(CN(C1C(N)CCC1)C(Cn2cnc3c2N=C(N)NC3=O)=O)=O
InChi:	InChI=1S/C14H19N7O4/c15-7-2-1-3-8(7)21(5-10(23)24)9(22)4-20-6-17-11-12(20)18-14(16)19-13(11)25/h6-8H,1-5,15H2,(H,23,24)(H3,16,18,19,25)/t7-,8-/m0/s1
Definition date:	2020-12-11
Last modified:	2023-11-03
Release date:	2020-12-23
Identifier:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine

NRL

NRL
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H17 N5 O5
SMILES:	OC(=O)CN(C1COCC1N)C(=O)CN1C=CC(N)=NC1=O
InChi:	InChI=1S/C12H17N5O5/c13-7-5-22-6-8(7)17(4-11(19)20)10(18)3-16-2-1-9(14)15-12(16)21/h1-2,7-8H,3-6,13H2,(H,19,20)(H2,14,15,21)/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-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine

PUK

PUK
Name:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
Formula:	C18 H22 N2 O2
SMILES:	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1
Definition date:	2009-02-06
Last modified:	2023-11-03
Identifier:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine

V53

V53
Name:	8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C11 H11 N2 O6 P
SMILES:	Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18)
Definition date:	2023-02-21
Last modified:	2023-11-03
Release date:	2023-07-19
Identifier:	8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid

NRP

NRP
Name:	{4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C17 H19 N3 O4
SMILES:	O=C1C(N=C(C(=[N@H])CC(C)C)N1CC(=O)O)=C/c2ccc(O)cc2
InChi:	InChI=1S/C17H19N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,18,21H,7,9H2,1-2H3,(H,22,23)/b14-8+,18-13+
Synonyms:	CHROMOPHORE (LEU-TYR-GLY)
Definition date:	2010-04-07
Last modified:	2023-11-03
Identifier:	{(4E)-4-(4-hydroxybenzylidene)-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

NRQ

NRQ
Name:	{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H17 N3 O4 S
SMILES:	O=C1C(N=C(C(=[N@H])CCSC)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12-
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2003-10-07
Last modified:	2023-11-03
Identifier:	{(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(1Z)-3-(methylsulfanyl)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

PUU

PUU
Name:	(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C21 H18 Cl N3 O2
SMILES:	CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

XDY

XDY
Name:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C14 H20 N4 O5
SMILES:	C(CN(C1C(N)CCC1)C(=O)CN2C(NC(=O)C(C)=C2)=O)(O)=O
InChi:	InChI=1S/C14H20N4O5/c1-8-5-17(14(23)16-13(8)22)6-11(19)18(7-12(20)21)10-4-2-3-9(10)15/h5,9-10H,2-4,6-7,15H2,1H3,(H,20,21)(H,16,22,23)/t9-,10-/m0/s1
Definition date:	2020-12-11
Last modified:	2023-11-03
Release date:	2020-12-23
Identifier:	N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

NRX

NRX
Name:	2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide
Formula:	C15 H12 Cl N3 O
SMILES:	Clc1cccc(c1)CC(=O)Nc1ncn2ccccc12
InChi:	InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-14(20)18-15-13-6-1-2-7-19(13)10-17-15/h1-8,10H,9H2,(H,18,20)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide

NDI

NDI
Name:	2-(4-acetylpiperazin-1-yl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C14 H20 N4 O2
SMILES:	O=C(CN1CCN(CC1)C(C)=O)Nc1cnccc1C
InChi:	InChI=1S/C14H20N4O2/c1-11-3-4-15-9-13(11)16-14(20)10-17-5-7-18(8-6-17)12(2)19/h3-4,9H,5-8,10H2,1-2H3,(H,16,20)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(4-acetylpiperazin-1-yl)-N-(4-methylpyridin-3-yl)acetamide

T44

T44
Name:	3,5,3',5'-TETRAIODO-L-THYRONINE
Formula:	C15 H11 I4 N O4
SMILES:	O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
InChi:	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine

O7D

O7D
Name:	4-methoxy-N-methyl-L-tryptophan
Formula:	C13 H16 N2 O3
SMILES:	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
InChi:	InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:	2019-06-17
Last modified:	2023-11-03
Release date:	2020-05-13
Identifier:	4-methoxy-N-methyl-L-tryptophan

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