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J3H

J3H
Name:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H18 N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:	InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

J3K

J3K
Name:	(2~{R})-1-azanylpropan-2-ol
Formula:	C3 H9 N O
SMILES:	C[CH](O)CN
InChi:	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	(2~{R})-1-azanylpropan-2-ol

0JY

0JY
Name:	4-methyl-L-leucine
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(N)CC(C)(C)C
InChi:	InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
Definition date:	2012-08-16
Last modified:	2024-09-27
Release date:	2012-10-26
Identifier:	4-methyl-L-leucine

J3N

J3N
Name:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C20 H22 N8 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
Definition date:	2019-01-18
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

J3T

J3T
Name:	[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
Formula:	C10 H11 B N2 O4 S
SMILES:	NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
InChi:	InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1
Definition date:	2019-01-18
Last modified:	2024-09-27
Release date:	2020-02-05
Identifier:	[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate

J3X

J3X
Name:	4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:	C14 H16 Br Cl N2 O3 S
SMILES:	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3
InChi:	InChI=1S/C14H16BrClN2O3S/c15-11-2-1-10(21-11)8-18-13(20)9-22-14(18)3-5-17(6-4-14)12(19)7-16/h1-2H,3-9H2
Definition date:	2021-04-02
Last modified:	2024-09-27
Release date:	2022-02-16
Identifier:	4-[(5-bromanylfuran-2-yl)methyl]-8-(2-chloranylethanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

KCJ

KCJ
Name:	3-(1,3-thiazol-4-yl)-L-alanine
Formula:	C6 H8 N2 O2 S
SMILES:	c1scnc1CC(C(O)=O)N
InChi:	InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
Definition date:	2018-11-20
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	3-(1,3-thiazol-4-yl)-L-alanine

KCM

KCM
Name:	N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine
Formula:	C13 H19 N5 O S
SMILES:	C(CCCNC(N)=N)(N)C(c1sc2c(n1)cccc2)O
InChi:	InChI=1S/C13H19N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,11,19H,3-4,7,14H2,(H4,15,16,17)/t8-,11-/m0/s1
Definition date:	2018-11-20
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine

KCP

KCP
Name:	2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Formula:	C14 H16 N2 O5 S2
SMILES:	O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C
InChi:	InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
Synonyms:	HYDROLYZED CEPHALOTHIN
Definition date:	2002-02-07
Last modified:	2024-09-27
Identifier:	(2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

KCQ

KCQ
Name:	(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE
Formula:	C8 H14 N2 O2
SMILES:	O=C1NCCC1CC(N)C(=O)C
InChi:	InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1
Definition date:	2007-06-07
Last modified:	2024-09-27
Identifier:	(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one

KCR

KCR
Name:	N-6-crotonyl-L-lysine
Formula:	C10 H18 N2 O3
SMILES:	NC(C(O)=O)CCCCNC(=O)[C@H]=[C@H]C
InChi:	InChI=1S/C10H18N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1
Definition date:	2015-03-26
Last modified:	2024-09-27
Release date:	2015-09-16
Identifier:	N~6~-[(2E)-but-2-enoyl]-L-lysine

KCX

KCX
Name:	LYSINE NZ-CARBOXYLIC ACID
Formula:	C7 H14 N2 O4
SMILES:	O=C(O)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N~6~-carboxy-L-lysine

KCY

KCY
Name:	D-homocysteine
Formula:	C4 H9 N O2 S
SMILES:	C(C(N)CCS)(=O)O
InChi:	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
Definition date:	2015-03-10
Last modified:	2024-09-27
Release date:	2015-04-15
Identifier:	D-homocysteine

0L1

0L1
Name:	hexanedioic acid
Formula:	C6 H10 O4
SMILES:	O=C(O)CCCCC(=O)O
InChi:	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Synonyms:	Adipic acid
Definition date:	2012-02-08
Last modified:	2024-09-27
Identifier:	hexanedioic acid

KD7

KD7
Name:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
Formula:	C33 H42 N8 O4 S2
SMILES:	C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
InChi:	InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
Definition date:	2018-11-20
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide

0LB

0LB
Name:	(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
Formula:	C22 H27 F N4 O2
SMILES:	O=C(N2CCN(c1ccc(F)cc1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3
InChi:	InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1
Definition date:	2012-02-13
Last modified:	2024-09-27
Identifier:	(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide

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

0LC

0LC
Name:	(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
Formula:	C23 H25 F N4 O2
SMILES:	N#CC5(NC(=O)C4CCCCC4C(=O)N2Cc1c3c(nc1CC2)ccc(F)c3)CC5
InChi:	InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
Definition date:	2012-02-13
Last modified:	2024-09-27
Identifier:	(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide

0LF

0LF
Name:	(4R)-4-(4-phenylbutoxy)-L-proline
Formula:	C15 H21 N O3
SMILES:	O=C(O)C2NCC(OCCCCc1ccccc1)C2
InChi:	InChI=1S/C15H21NO3/c17-15(18)14-10-13(11-16-14)19-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)/t13-,14+/m1/s1
Definition date:	2012-02-14
Last modified:	2024-09-27
Identifier:	(4R)-4-(4-phenylbutoxy)-L-proline

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

KDG

KDG
Name:	2-KETO-3-DEOXYGLUCONATE
Formula:	C6 H10 O6
SMILES:	O=C(C(=O)O)CC(O)C(O)CO
InChi:	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1
Definition date:	2004-04-12
Last modified:	2024-09-27
Identifier:	3-deoxy-D-erythro-hex-2-ulosonic acid

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

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