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OCT

OCT
Name:	N-OCTANE
Formula:	C8 H18
SMILES:	CCCCCCCC
InChi:	InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	octane

ZZC

ZZC
Name:	[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
Formula:	C15 H21 N5 O13 P2
SMILES:	CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1
Definition date:	2009-07-23
Last modified:	2024-09-27
Identifier:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate

BSA

BSA
Name:	2-(BENZOYLAMINO)ETHANESULFONIC ACID
Formula:	C9 H11 N O4 S
SMILES:	O=C(NCCS(=O)(=O)O)c1ccccc1
InChi:	InChI=1S/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-15(12,13)14/h1-5H,6-7H2,(H,10,11)(H,12,13,14)
Definition date:	2005-02-11
Last modified:	2024-09-27
Identifier:	2-[(phenylcarbonyl)amino]ethanesulfonic acid

PLR

PLR
Name:	(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:	C8 H12 N O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C)C
InChi:	InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)
Synonyms:	4'-DEOXYPYRIDOXINE PHOSPHATE
Definition date:	2003-07-03
Last modified:	2024-09-27
Identifier:	(5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate

YUN

YUN
Name:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Formula:	C17 H15 Br N4 O
SMILES:	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:	InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
Definition date:	2013-08-02
Last modified:	2024-09-27
Release date:	2013-09-11
Identifier:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

XHB

XHB
Name:	2,4,6-trifluorobenzaldehyde
Formula:	C7 H3 F3 O
SMILES:	O=Cc1c(F)cc(F)cc1F
InChi:	InChI=1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
Definition date:	2022-11-17
Last modified:	2024-09-27
Release date:	2023-11-15
Identifier:	2,4,6-trifluorobenzaldehyde

ZJ1

ZJ1
Name:	(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide
Formula:	C25 H35 N3 O3 S
SMILES:	CC(C)(C)c1ccc(cc1)N(C(c1cccnc1)C(=O)NC1CCCCC1)S(=O)(=O)CC
InChi:	InChI=1S/C25H35N3O3S/c1-5-32(30,31)28(22-15-13-20(14-16-22)25(2,3)4)23(19-10-9-17-26-18-19)24(29)27-21-11-7-6-8-12-21/h9-10,13-18,21,23H,5-8,11-12H2,1-4H3,(H,27,29)/t23-/m1/s1
Definition date:	2021-04-29
Last modified:	2024-09-27
Release date:	2021-12-22
Identifier:	(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide

N4U

N4U
Name:	~{N}-(2-methylpyrimidin-5-yl)propanamide
Formula:	C8 H11 N3 O
SMILES:	CCC(=O)Nc1cnc(C)nc1
InChi:	InChI=1S/C8H11N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3,(H,11,12)
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(2-methylpyrimidin-5-yl)propanamide

OCX

OCX
Name:	(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
Formula:	C20 H30 O3
SMILES:	O=C(C=CC=CC/C=C/CCCCC)C/C=C/CCCC(=O)O
InChi:	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13?
Synonyms:	8-oxo-eicosatetraenoic acid
Definition date:	2008-03-17
Last modified:	2024-09-27
Identifier:	(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid

ALP

ALP
Name:	2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
Formula:	C9 H15 N O5 S
SMILES:	O=C(O)C(CO)C1SC(C(C(=O)O)N1)(C)C
InChi:	InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

UFY

UFY
Name:	N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
Formula:	C19 H25 B N4 O4
SMILES:	c1cncc(n1)C(NC(Cc2ccccc2)C(=O)NC(CC(C)C)B(O)O)=O
InChi:	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
Definition date:	2020-05-15
Last modified:	2024-09-27
Release date:	2021-04-14
Identifier:	N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide

XY5

XY5
Name:	2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
Formula:	C16 H16 N4 O2
SMILES:	Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1
InChi:	InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19-
Definition date:	2018-11-27
Last modified:	2024-09-27
Release date:	2019-02-06
Identifier:	2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid

WLP

WLP
Name:	2-chlorobenzene-1-thiol
Formula:	C6 H5 Cl S
SMILES:	c1cccc(c1Cl)S
InChi:	InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Definition date:	2020-10-30
Last modified:	2024-09-27
Release date:	2020-11-11
Identifier:	2-chlorobenzene-1-thiol

BSE

BSE
Name:	BETA-3-SERINE
Formula:	C4 H9 N O3
SMILES:	O=C(O)C(CN)CO
InChi:	InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Definition date:	2001-06-01
Last modified:	2024-09-27
Identifier:	(2S)-3-amino-2-(hydroxymethyl)propanoic acid

UTU

UTU
Name:	[2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H36 F N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-08-25
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-2-{[N-({2-[(3-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

VOT

VOT
Name:	(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide
Formula:	C31 H44 N6 O6
SMILES:	CCc1ccc(NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1
InChi:	InChI=1S/C31H44N6O6/c1-4-21-6-10-23(11-7-21)36-37-24-12-8-22(9-13-24)17-28(41)35-29(20(3)38)31(43)34-26-18-25(39)15-16-32-27(40)14-5-19(2)33-30(26)42/h6-13,19-20,25-26,29,36-39H,4-5,14-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t19-,20+,25-,26-,29-/m0/s1
Definition date:	2023-03-22
Last modified:	2024-09-27
Release date:	2023-12-27
Identifier:	(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide

YFJ

YFJ
Name:	8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Formula:	C16 H13 N3 O
SMILES:	O=C1NCCc2c1[nH]c3c2cccc3c4ccncc4
InChi:	InChI=1S/C16H13N3O/c20-16-15-13(6-9-18-16)12-3-1-2-11(14(12)19-15)10-4-7-17-8-5-10/h1-5,7-8,19H,6,9H2,(H,18,20)
Definition date:	2023-12-04
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

ZZJ

ZZJ
Name:	N^2^-methyl-L-alaninamide
Formula:	C4 H10 N2 O
SMILES:	O=C(N)C(NC)C
InChi:	InChI=1S/C4H10N2O/c1-3(6-2)4(5)7/h3,6H,1-2H3,(H2,5,7)/t3-/m0/s1
Definition date:	2009-09-02
Last modified:	2024-09-27
Identifier:	N~2~-methyl-L-alaninamide

ALS

ALS
Name:	(3S)-3-(sulfooxy)-L-serine
Formula:	C3 H7 N O7 S
SMILES:	C(C(C(OS(O)(=O)=O)O)N)(O)=O
InChi:	InChI=1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3S)-3-(sulfooxy)-L-serine

PLW

PLW
Name:	(2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID
Formula:	C10 H18 N4 O2
SMILES:	O=C(O)C(n1nncc1C(N)C(C)CC)C
InChi:	InChI=1S/C10H18N4O2/c1-4-6(2)9(11)8-5-12-13-14(8)7(3)10(15)16/h5-7,9H,4,11H2,1-3H3,(H,15,16)/t6-,7-,9-/m0/s1
Definition date:	2011-12-08
Last modified:	2024-09-27
Identifier:	(2S)-2-{5-[(1S,2S)-1-amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid

WLU

WLU
Name:	(4R)-5-hydroxy-N-methyl-L-leucine
Formula:	C7 H15 N O3
SMILES:	O=C(O)C(NC)CC(C)CO
InChi:	InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
Definition date:	2013-06-18
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	(4R)-5-hydroxy-N-methyl-L-leucine

UG2

UG2
Name:	[4-(2-phenylimidazol-1-yl)phenyl]methanol
Formula:	C16 H14 N2 O
SMILES:	OCc1ccc(cc1)n2ccnc2c3ccccc3
InChi:	InChI=1S/C16H14N2O/c19-12-13-6-8-15(9-7-13)18-11-10-17-16(18)14-4-2-1-3-5-14/h1-11,19H,12H2
Definition date:	2021-02-16
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	[4-(2-phenylimidazol-1-yl)phenyl]methanol

YFQ

YFQ
Name:	beta-N-methylamino-L-alanine
Formula:	C4 H10 N2 O2
SMILES:	CNC[CH](N)C(O)=O
InChi:	InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Synonyms:	(2S)-2-azanyl-3-(methylamino)propanoic acid
Definition date:	2023-12-04
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	(2~{S})-2-azanyl-3-(methylamino)propanoic acid

OSE

OSE
Name:	O-SULFO-L-SERINE
Formula:	C3 H7 N O6 S
SMILES:	O=S(=O)(O)OCC(C(=O)O)N
InChi:	InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Definition date:	2005-02-24
Last modified:	2024-09-27
Identifier:	O-sulfo-L-serine

VOX

VOX
Name:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide
Formula:	C35 H52 N6 O6
SMILES:	C[CH](O)[CH](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O
InChi:	InChI=1S/C35H52N6O6/c1-23-10-15-27(16-11-23)40-41-28-17-13-26(14-18-28)8-6-4-5-7-9-32(45)39-33(25(3)42)35(47)38-30-22-29(43)20-21-36-31(44)19-12-24(2)37-34(30)46/h10-11,13-18,24-25,29-30,33,40-43H,4-9,12,19-22H2,1-3H3,(H,36,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25+,29-,30-,33-/m0/s1
Definition date:	2023-03-22
Last modified:	2024-09-27
Release date:	2023-12-27
Identifier:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide

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