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J5D

J5D
Name:	N-[(4-fluoro-3-methylphenyl)methyl]acetamide
Formula:	C10 H12 F N O
SMILES:	CC(=O)NCc1cc(c(cc1)F)C
InChi:	InChI=1S/C10H12FNO/c1-7-5-9(3-4-10(7)11)6-12-8(2)13/h3-5H,6H2,1-2H3,(H,12,13)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(4-fluoro-3-methylphenyl)methyl]acetamide

J5G

J5G
Name:	N-(5-methyl-1,2-oxazol-3-yl)acetamide
Formula:	C6 H8 N2 O2
SMILES:	c1(C)onc(NC(=O)C)c1
InChi:	InChI=1S/C6H8N2O2/c1-4-3-6(8-10-4)7-5(2)9/h3H,1-2H3,(H,7,8,9)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-(5-methyl-1,2-oxazol-3-yl)acetamide

J5J

J5J
Name:	N-[(E)-(3-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	CC(=O)N=[C@H]c1cc(ccc1)C
InChi:	InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)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)-(3-methylphenyl)methylidene]acetamide

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

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

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

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

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

JBY

JBY
Name:	(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
Formula:	C14 H15 N3 O4
SMILES:	C1(=NC(C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN
InChi:	InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1
Synonyms:	Gly-Ala-Try Chromophore
Definition date:	2018-08-29
Last modified:	2024-09-27
Release date:	2019-03-13
Identifier:	(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid

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:	2024-09-27
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

JFS

JFS
Name:	[4-(1H-benzimidazol-1-yl)phenyl]methanol
Formula:	C14 H12 N2 O
SMILES:	c1(ccc(CO)cc1)n3c2ccccc2nc3
InChi:	InChI=1S/C14H12N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-8,10,17H,9H2
Definition date:	2018-09-10
Last modified:	2024-09-27
Release date:	2018-10-10
Identifier:	[4-(1H-benzimidazol-1-yl)phenyl]methanol

JG2

JG2
Name:	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
Formula:	C20 H23 N3 O3
SMILES:	n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:	InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2
Synonyms:	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
Definition date:	2011-11-02
Last modified:	2024-09-27
Identifier:	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol

JG3

JG3
Name:	1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
Formula:	C15 H22 N2 O3
SMILES:	O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2
InChi:	InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1
Definition date:	2010-09-13
Last modified:	2024-09-27
Identifier:	1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline

JG7

JG7
Name:	(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C26 H33 Cl F3 N5 O4 S
SMILES:	FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
InChi:	InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
Definition date:	2013-06-07
Last modified:	2024-09-27
Release date:	2014-06-18
Identifier:	(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide

JGC

JGC
Name:	Flavin mononucleotide (semi-quinone intermediate)
Formula:	C17 H23 N4 O9 P
SMILES:	Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
InChi:	InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1
Synonyms:	[(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Definition date:	2022-04-27
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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