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762

762
Name:	3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:	C20 H15 Cl N4 O
SMILES:	[O-]c4c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)C(=[NH2+])N
InChi:	InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
Synonyms:	CRA_10762
Definition date:	2003-03-14
Last modified:	2024-09-27
Identifier:	3-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}biphenyl-2-olate

J4W

J4W
Name:	tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
Formula:	C12 H16 B N O4
SMILES:	O=C(Nc1cc2c(cc1)COB2O)OC(C)(C)C
InChi:	InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate

J50

J50
Name:	8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:	C20 H21 Cl N2 O3 S
SMILES:	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
InChi:	InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2
Definition date:	2021-04-09
Last modified:	2024-09-27
Release date:	2022-02-16
Identifier:	8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

J51

J51
Name:	benzyl acetylcarbamate
Formula:	C10 H11 N O3
SMILES:	N(C(OCc1ccccc1)=O)C(C)=O
InChi:	InChI=1S/C10H11NO3/c1-8(12)11-10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	benzyl acetylcarbamate

J54

J54
Name:	(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
Formula:	C11 H14 N2 O4
SMILES:	O=C(O)C(O)CNC(=O)NCc1ccccc1
InChi:	InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
Definition date:	2007-06-13
Last modified:	2024-09-27
Identifier:	(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid

J5A

J5A
Name:	N-[(4-bromothiophen-2-yl)methyl]acetamide
Formula:	C7 H8 Br N O S
SMILES:	CC(=O)NCc1cc(cs1)Br
InChi:	InChI=1S/C7H8BrNOS/c1-5(10)9-3-7-2-6(8)4-11-7/h2,4H,3H2,1H3,(H,9,10)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(4-bromothiophen-2-yl)methyl]acetamide

J5B

J5B
Name:	(3R)-3-hydroxybutyl alpha-D-glucopyranoside
Formula:	C10 H20 O7
SMILES:	C[CH](O)CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C10H20O7/c1-5(12)2-3-16-10-9(15)8(14)7(13)6(4-11)17-10/h5-15H,2-4H2,1H3/t5-,6-,7-,8+,9-,10+/m1/s1
Synonyms:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{R})-3-oxidanylbutoxy]oxane-3,4,5-triol
Definition date:	2019-01-26
Last modified:	2024-09-27
Release date:	2019-02-06
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{R})-3-oxidanylbutoxy]oxane-3,4,5-triol

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

77E

77E
Name:	(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid
Formula:	C13 H21 N2 O7 P
SMILES:	OP(O)(=O)OCc1cnc(c(c1CCC(N)CCC(O)=O)O)C
InChi:	InChI=1S/C13H21N2O7P/c1-8-13(18)11(4-2-10(14)3-5-12(16)17)9(6-15-8)7-22-23(19,20)21/h6,10,18H,2-5,7,14H2,1H3,(H,16,17)(H2,19,20,21)/t10-/m1/s1
Definition date:	2016-09-08
Last modified:	2024-09-27
Release date:	2017-03-29
Identifier:	(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid

J61

J61
Name:	N'-acetyl-2-chlorobenzohydrazide
Formula:	C9 H9 Cl N2 O2
SMILES:	N(C(c1ccccc1Cl)=O)NC(=O)C
InChi:	InChI=1S/C9H9ClN2O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,13)(H,12,14)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N'-acetyl-2-chlorobenzohydrazide

J64

J64
Name:	N-[(5-chlorothiophen-2-yl)methyl]acetamide
Formula:	C7 H8 Cl N O S
SMILES:	N(Cc1ccc(Cl)s1)C(C)=O
InChi:	InChI=1S/C7H8ClNOS/c1-5(10)9-4-6-2-3-7(8)11-6/h2-3H,4H2,1H3,(H,9,10)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(5-chlorothiophen-2-yl)methyl]acetamide

780

780
Name:	3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:	C20 H16 N4 O
SMILES:	[O-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N
InChi:	InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
Synonyms:	CRA_7806
Definition date:	2003-03-14
Last modified:	2024-09-27
Identifier:	3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}biphenyl-2-olate

781

781
Name:	N-(5-hydroxynaphthalen-2-yl)propanamide
Formula:	C13 H13 N O2
SMILES:	O=C(Nc2cc1cccc(O)c1cc2)CC
InChi:	InChI=1S/C13H13NO2/c1-2-13(16)14-10-6-7-11-9(8-10)4-3-5-12(11)15/h3-8,15H,2H2,1H3,(H,14,16)
Synonyms:	N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form
Definition date:	2015-03-23
Last modified:	2024-09-27
Release date:	2015-08-12
Identifier:	N-(5-hydroxynaphthalen-2-yl)propanamide

785

785
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE
Formula:	C15 H11 F3 N4 O2
SMILES:	FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:	InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
Synonyms:	CRA_9785
Definition date:	2003-03-14
Last modified:	2024-09-27
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-(trifluoromethoxy)phenolate

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

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