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A5Z

A5Z
Name:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
Formula:	C11 H9 Cl2 N O2
SMILES:	Cc1onc(c1CO)c2c(Cl)cccc2Cl
InChi:	InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
Definition date:	2017-08-16
Last modified:	2024-09-27
Release date:	2017-11-01
Identifier:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol

J5M

J5M
Name:	N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
Formula:	C12 H10 F3 N O
SMILES:	CC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChi:	InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

J5N

J5N
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C29 H36 F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J5P

J5P
Name:	N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide
Formula:	C8 H14 N2 O4 S
SMILES:	CC(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChi:	InChI=1S/C8H14N2O4S/c1-6(11)9-10-8(12)4-7-2-3-15(13,14)5-7/h7H,2-5H2,1H3,(H,9,11)(H,10,12)/t7-/m0/s1
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide

J5S

J5S
Name:	N-[(E)-(4-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	c1c(C=NC(=O)C)ccc(c1)C
InChi:	InChI=1S/C10H11NO/c1-8-3-5-10(6-4-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(E)-(4-methylphenyl)methylidene]acetamide

A66

A66
Name:	2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
Formula:	C15 H24 N8 O3
SMILES:	O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCCCN
InChi:	InChI=1S/C15H24N8O3/c16-4-2-1-3-10(15(25)26)23(6-5-17)11(24)7-22-9-21-12-13(18)19-8-20-14(12)22/h8-10H,1-7,16-17H2,(H,25,26)(H2,18,19,20)/t10-/m1/s1
Definition date:	2003-02-19
Last modified:	2024-09-27
Identifier:	N~2~-(2-aminoethyl)-N~2~-[(6-amino-9H-purin-9-yl)acetyl]-D-lysine

J5T

J5T
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H35 Cl F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J5V

J5V
Name:	N-(3-phenylprop-2-yn-1-yl)acetamide
Formula:	C11 H11 N O
SMILES:	C(c1ccccc1)#CCNC(=O)C
InChi:	InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-(3-phenylprop-2-yn-1-yl)acetamide

J6S

J6S
Name:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
Formula:	C12 H9 N O5
SMILES:	C(C([C@H]=CC=Cc1ccc([N+](=O)[O-])cc1)=O)(O)=O
InChi:	InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+
Synonyms:	4-nitro-cinnamylidenepyruvate, bound form
Definition date:	2018-08-15
Last modified:	2024-09-27
Release date:	2019-08-14
Identifier:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid

J6Z

J6Z
Name:	(2R)-butane-2-sulfonate
Formula:	C4 H9 O3 S
SMILES:	[O-]S(=O)(=O)C(C)CC
InChi:	InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1
Definition date:	2009-07-23
Last modified:	2024-09-27
Identifier:	(2R)-butane-2-sulfonate

J7H

J7H
Name:	(2~{R})-2-azanyl-2-methyl-heptanoic acid
Formula:	C8 H17 N O2
SMILES:	CCCCC[C](C)(N)C(O)=O
InChi:	InChI=1S/C8H17NO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m1/s1
Definition date:	2019-02-08
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	(2~{R})-2-azanyl-2-methyl-heptanoic acid

A7V

A7V
Name:	N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C25 H47 Cl N3 O8 P
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(Cl)CCCCCCCCCCC
InChi:	InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1
Definition date:	2021-11-08
Last modified:	2024-09-27
Release date:	2022-08-03
Identifier:	N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

A7Z

A7Z
Name:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
Formula:	C19 H15 F N2 O4 S
SMILES:	S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:	InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
Definition date:	2017-01-25
Last modified:	2024-09-27
Release date:	2018-01-17
Identifier:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

A8E

A8E
Name:	(2S)-2-amino-4-bromopent-4-enoic acid
Formula:	C5 H8 Br N O2
SMILES:	BrC(=C)CC(N)C(=O)O
InChi:	InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
Definition date:	2011-06-24
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-4-bromopent-4-enoic acid

A8J

A8J
Name:	tert-butyl 3-ethanoylbenzoate
Formula:	C13 H16 O3
SMILES:	CC(=O)c1cccc(c1)C(=O)OC(C)(C)C
InChi:	InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3
Synonyms:	317829-73-5
Definition date:	2023-05-16
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	~{tert}-butyl 3-ethanoylbenzoate

J8T

J8T
Name:	[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula:	C6 H14 N O6 P
SMILES:	CC(C)(CO[P](O)(O)=O)[CH](O)C(N)=O
InChi:	InChI=1S/C6H14NO6P/c1-6(2,4(8)5(7)9)3-13-14(10,11)12/h4,8H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m0/s1
Definition date:	2019-02-11
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

J8W

J8W
Name:	(2~{S})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
Formula:	C6 H9 N O6
SMILES:	N[CH](COC(=O)CC(O)=O)C(O)=O
InChi:	InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
Definition date:	2019-02-11
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	(2~{S})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid

3HD

3HD
Name:	1,5-anhydro-3-O-methyl-D-mannitol
Formula:	C7 H14 O5
SMILES:	O(C)C1C(O)C(OCC1O)CO
InChi:	InChI=1S/C7H14O5/c1-11-7-4(9)3-12-5(2-8)6(7)10/h4-10H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
Synonyms:	3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
Definition date:	2006-06-30
Last modified:	2024-09-27
Identifier:	1,5-anhydro-3-O-methyl-D-mannitol

J9A

J9A
Name:	N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
Formula:	C8 H15 N3 O5
SMILES:	O=C(O)CCC(N)C(=O)NCC(C(=O)O)N
InChi:	InChI=1S/C8H15N3O5/c9-4(1-2-6(12)13)7(14)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
Definition date:	2018-08-24
Last modified:	2024-09-27
Release date:	2019-08-14
Identifier:	N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine

J9F

J9F
Name:	(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:	C10 H9 N O3 S
SMILES:	OC(=O)[CH]1CSC(=N1)c2ccccc2O
InChi:	InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m1/s1
Definition date:	2021-04-28
Last modified:	2024-09-27
Release date:	2021-12-22
Identifier:	(4~{S})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

3HL

3HL
Name:	(3S)-3-HYDROXYBUTANOIC ACID
Formula:	C4 H8 O3
SMILES:	O=C(O)CC(O)C
InChi:	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:	2007-02-15
Last modified:	2024-09-27
Identifier:	(3S)-3-hydroxybutanoic acid

3IB

3IB
Name:	3-INDOLEBUTYRIC ACID
Formula:	C12 H13 N O2
SMILES:	O=C(O)CCCc2c1ccccc1nc2
InChi:	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-(1H-indol-3-yl)butanoic acid

3IS

3IS
Name:	5-chloranyl-1,3-dihydroindol-2-one
Formula:	C8 H6 Cl N O
SMILES:	Clc1ccc2NC(=O)Cc2c1
InChi:	InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
Definition date:	2020-05-05
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	5-chloranyl-1,3-dihydroindol-2-one

JAO

JAO
Name:	(2S)-2-methylheptadecan-1-ol
Formula:	C18 H38 O
SMILES:	OCC(CCCCCCCCCCCCCCC)C
InChi:	InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1
Definition date:	2013-04-10
Last modified:	2024-09-27
Release date:	2013-04-24
Identifier:	(2S)-2-methylheptadecan-1-ol

JAZ

JAZ
Name:	6-PHOSPHOCYCLOPHELLITOL
Formula:	C7 H15 O9 P
SMILES:	O[CH]1[CH](O)[CH](O)[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H15O9P/c8-3-2(1-16-17(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4-,5+,6+,7-/m1/s1
Definition date:	2015-11-24
Last modified:	2024-09-27
Release date:	2016-02-17
Identifier:	[(2R,3S,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]methyl dihydrogen phosphate

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