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U6B

U6B
Name:	4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
Formula:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChi:	InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2014-03-19
Identifier:	4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide

OHY

OHY
Name:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
Formula:	C30 H30 Cl F N4 O3
SMILES:	CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O
InChi:	InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3
Definition date:	2019-06-25
Last modified:	2024-09-27
Release date:	2019-12-25
Identifier:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one

YKY

YKY
Name:	(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Formula:	C21 H28 F N3 O8 S
SMILES:	O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H28FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,8,12-13,16-17,20,28H,7,9-11H2,1-2H3,(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-2-[(N-{[(2-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid

PQ4

PQ4
Name:	(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H9 N O3
SMILES:	NC(=C/c1ccc(O)cc1)C(O)=O
InChi:	InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-04-22
Identifier:	(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid

XU5

XU5
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C26 H28 Cl N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
InChi:	InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1
Definition date:	2010-10-15
Last modified:	2024-09-27
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide

Y7S

Y7S
Name:	(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
Formula:	C15 H21 N2 O7 P
SMILES:	Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1
Definition date:	2021-02-09
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	(1R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclopent-2-ene-1-carboxylic acid

MG2

MG2
Name:	(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
Formula:	C16 H18 F3 N3 O3 S
SMILES:	O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3
InChi:	InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1
Definition date:	2013-06-07
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide

XU7

XU7
Name:	(2S)-2-amino-4-boronobutanoic acid
Formula:	C4 H10 B N O4
SMILES:	B(O)(CCC(C(O)=O)N)O
InChi:	InChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	(2S)-2-amino-4-boronobutanoic acid

KFB

KFB
Name:	5-Aminovaleric Acid
Formula:	C5 H11 N O2
SMILES:	NCCCCC(O)=O
InChi:	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Synonyms:	5-aminopentanoic acid
Definition date:	2019-05-17
Last modified:	2024-09-27
Release date:	2019-10-23
Identifier:	5-azanylpentanoic acid

XFR

XFR
Name:	(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22+/m0/s1
Definition date:	2022-11-14
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

O2O

O2O
Name:	2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Formula:	C21 H14 Cl N3 O4
SMILES:	Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
InChi:	InChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-11-09
Identifier:	2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

X2F

X2F
Name:	2-deoxy-2-fluoro-alpha-D-xylopyranose
Formula:	C5 H9 F O4
SMILES:	FC1C(O)C(O)COC1O
InChi:	InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5+/m1/s1
Synonyms:	2-DEOXY-2-FLUORO XYLOPYRANOSE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-deoxy-2-fluoro-alpha-D-xylopyranose

SKG

SKG
Name:	4-methylisoleucine
Formula:	C7 H15 N O2
SMILES:	CC(C)[CH](C)[CH](N)C(O)=O
InChi:	InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
Synonyms:	2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
Definition date:	2020-03-10
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid

Z06

Z06
Name:	(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
Formula:	C9 H11 B N O6
SMILES:	CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O
InChi:	InChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1
Definition date:	2010-12-15
Last modified:	2024-09-27
Identifier:	(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron

X2I

X2I
Name:	(15,16)-DIHYDROBILIVERDIN (SINGLY LINKED)
Formula:	C33 H40 N4 O6
SMILES:	O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1
Synonyms:	3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
Definition date:	2023-10-19
Last modified:	2024-09-27
Release date:	2023-10-25
Identifier:	3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

YL7

YL7
Name:	(1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Formula:	C21 H28 F N3 O8 S
SMILES:	O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H28FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,8,12-13,16-17,20,28H,7,9-11H2,1-2H3,(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-2-[(N-{[(2-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid

4E0

4E0
Name:	1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
Formula:	C20 H42 F O2 P
SMILES:	CCCCCCCCCCCCCCCCO[P](F)(=O)CCCC
InChi:	InChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1
Definition date:	2021-07-01
Last modified:	2024-09-27
Release date:	2021-09-15
Identifier:	1-[butyl(fluoranyl)phosphoryl]oxyhexadecane

XFW

XFW
Name:	(2S)-2,5,5-tris(azanyl)pentanoic acid
Formula:	C5 H13 N3 O2
SMILES:	O=C(O)C(N)CCC(N)N
InChi:	InChI=1S/C5H13N3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2,6-8H2,(H,9,10)/t3-/m0/s1
Definition date:	2013-05-03
Last modified:	2024-09-27
Release date:	2014-09-17
Identifier:	5-amino-L-ornithine

SKJ

SKJ
Name:	beta-methylnorleucine
Formula:	C7 H15 N O2
SMILES:	CCC[CH](C)[CH](N)C(O)=O
InChi:	InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
Synonyms:	(2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid
Definition date:	2020-03-10
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid

KUL

KUL
Name:	1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione
Formula:	C11 H10 F N O4 S
SMILES:	C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O
InChi:	InChI=1S/C11H10FNO4S/c1-18(16,17)7-2-3-8(12)9(6-7)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3
Synonyms:	1-(2-Fluoro-5-methylsulfonylphenyl)pyrrole-2,5-dione (reacted form of)
Definition date:	2022-06-07
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione

SYO

SYO
Name:	[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
Formula:	C19 H37 N2 O8 P S
SMILES:	O=C(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1
Definition date:	2009-10-15
Last modified:	2024-09-27
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxooctyl)sulfanyl]ethyl}-beta-alaninamide

4E4

4E4
Name:	2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide
Formula:	C13 H20 N2 O2
SMILES:	C(C)C(CO)(C(=O)Nc1cnc(C)cc1)CC
InChi:	InChI=1S/C13H20N2O2/c1-4-13(5-2,9-16)12(17)15-11-7-6-10(3)14-8-11/h6-8,16H,4-5,9H2,1-3H3,(H,15,17)
Definition date:	2015-03-06
Last modified:	2024-09-27
Release date:	2016-06-29
Identifier:	2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide

SKL

SKL
Name:	2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
Formula:	C21 H14 Cl N3 O4
SMILES:	[O-][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)c1nc2cc(C)ccc2o1
InChi:	InChI=1S/C21H14ClN3O4/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-5-14(6-4-13)23-20(26)16-11-15(25(27)28)7-8-17(16)22/h2-11H,1H3,(H,23,26)
Definition date:	2022-07-07
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide

OIB

OIB
Name:	hydroxylated gamma-amino valeroyl moiety
Formula:	C6 H13 N O5
SMILES:	CO[CH](CN)[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C6H13NO5/c1-12-3(2-7)4(8)5(9)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1
Synonyms:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid

SYP

SYP
Name:	N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Formula:	C11 H19 N5 O S
SMILES:	O=C(NCCNc1ncnc(c1)NCCS)CC
InChi:	InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
Definition date:	2010-12-13
Last modified:	2024-09-27
Identifier:	N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide

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