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9KK

9KK
Name:	N-methyl norleucine
Formula:	C7 H15 N O2
SMILES:	CCCC[CH](NC)C(O)=O
InChi:	InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1
Definition date:	2017-05-30
Last modified:	2024-09-27
Release date:	2017-09-20
Identifier:	(2~{S})-2-(methylamino)hexanoic acid

220

220
Name:	UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
Formula:	C15 H20 O4
SMILES:	O=CC(=C/CCCC=O)CCC=C(C=O)CCC=O
InChi:	InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2
Definition date:	2006-09-28
Last modified:	2024-09-27
Identifier:	(3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

9KP

9KP
Name:	(E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine
Formula:	C17 H20 N2 O6
SMILES:	C(/C(=O)O)(=NCCCCC(N)C(=O)O)C=Cc1c(C(O)=O)cccc1
InChi:	InChI=1S/C17H20N2O6/c18-13(16(22)23)7-3-4-10-19-14(17(24)25)9-8-11-5-1-2-6-12(11)15(20)21/h1-2,5-6,8-9,13H,3-4,7,10,18H2,(H,20,21)(H,22,23)(H,24,25)/b9-8+,19-14+/t13-/m0/s1
Definition date:	2017-05-18
Last modified:	2024-09-27
Release date:	2019-04-10
Identifier:	(E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine

221

221
Name:	(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
Formula:	C12 H9 F6 N3 O S
SMILES:	N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1
Definition date:	2006-10-16
Last modified:	2024-09-27
Identifier:	(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide

9KR

9KR
Name:	(E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one
Formula:	C27 H40 O3
SMILES:	O=C(C=CC)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:	InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1
Definition date:	2018-05-22
Last modified:	2024-09-27
Release date:	2018-07-18
Identifier:	(2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one

9KX

9KX
Name:	(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one
Formula:	C27 H38 O3
SMILES:	OC1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)C=C[C@H]=CC)(CCC3)C
InChi:	InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1
Definition date:	2018-05-22
Last modified:	2024-09-27
Release date:	2018-07-18
Identifier:	(2S,4E,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]octa-4,6-dien-3-one

22C

22C
Name:	1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
Formula:	C15 H18 Cl2 N2 O3
SMILES:	O=C(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:	InChI=1S/C15H18Cl2N2O3/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-22-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3
Definition date:	2013-08-22
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one

22G

22G
Name:	N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
Formula:	C18 H22 N2 O3
SMILES:	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccc(O)cc2
InChi:	InChI=1S/C18H22N2O3/c19-15(10-13-4-2-1-3-5-13)12-20-17(18(22)23)11-14-6-8-16(21)9-7-14/h1-9,15,17,20-21H,10-12,19H2,(H,22,23)/t15-,17-/m0/s1
Definition date:	2013-08-23
Last modified:	2024-09-27
Release date:	2014-01-15
Identifier:	N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine

22Q

22Q
Name:	(3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione
Formula:	C9 H12 N2 O2 S
SMILES:	O=C1C(=N/C(C(=O)N1)=CS)CC(C)C
InChi:	InChI=1S/C9H12N2O2S/c1-5(2)3-6-8(12)11-9(13)7(4-14)10-6/h4-5,14H,3H2,1-2H3,(H,11,12,13)/b7-4-
Definition date:	2014-03-12
Last modified:	2024-09-27
Release date:	2015-05-20
Identifier:	(3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione

22R

22R
Name:	2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine
Formula:	C17 H18 N2
SMILES:	Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3
InChi:	InChI=1S/C17H18N2/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)13-5-3-2-4-6-13/h2-8,11,19H,9-10,18H2,1H3
Definition date:	2022-01-26
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	2-(2-methyl-5-phenyl-1~{H}-indol-3-yl)ethanamine

22W

22W
Name:	2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one
Formula:	C9 H12 N2 O2 S
SMILES:	S=C=C1/N=C(OC1=O)C(N)C(C)CC
InChi:	InChI=1S/C9H12N2O2S/c1-3-5(2)7(10)8-11-6(4-14)9(12)13-8/h5,7H,3,10H2,1-2H3/t5-,7-/m0/s1
Definition date:	2014-03-12
Last modified:	2024-09-27
Release date:	2015-05-20
Identifier:	2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one

23F

23F
Name:	(2Z)-2-AMINO-3-PHENYLACRYLIC ACID
Formula:	C9 H9 N O2
SMILES:	O=C(O)C(/N)=C/c1ccccc1
InChi:	InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-
Synonyms:	DEHYDROPHENYLALANINE
Definition date:	2005-10-17
Last modified:	2024-09-27
Identifier:	(2Z)-2-amino-3-phenylprop-2-enoic acid

23P

23P
Name:	3-(propanoylamino)-L-alanine
Formula:	C6 H12 N2 O3
SMILES:	O=C(NCC(N)C(=O)O)CC
InChi:	InChI=1S/C6H12N2O3/c1-2-5(9)8-3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Definition date:	2012-12-12
Last modified:	2024-09-27
Release date:	2013-08-14
Identifier:	3-(propanoylamino)-L-alanine

23S

23S
Name:	(S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONIC ACID
Formula:	C9 H10 N2 O2 Se
SMILES:	O=C(O)C(N)Cc2c1cc[se]c1nc2
InChi:	InChI=1S/C9H10N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7,11H,3,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2004-01-02
Last modified:	2024-09-27
Identifier:	3-(6H-selenopheno[2,3-b]pyrrol-4-yl)-L-alanine

9MN

9MN
Name:	(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid
Formula:	C12 H23 Br N2 O3
SMILES:	N[CH](CCCCNC(=O)CCCCCBr)C(O)=O
InChi:	InChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-9-5-3-6-10(14)12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
Definition date:	2017-06-08
Last modified:	2024-09-27
Release date:	2017-10-11
Identifier:	(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid

247

247
Name:	(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
Formula:	C9 H9 F2 N O3
SMILES:	O=C(O)C(F)(F)C(N)c1ccc(O)cc1
InChi:	InChI=1S/C9H9F2NO3/c10-9(11,8(14)15)7(12)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7-/m1/s1
Definition date:	2007-09-14
Last modified:	2024-09-27
Identifier:	(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid

24M

24M
Name:	(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid
Formula:	C12 H23 N O3
SMILES:	O=C(O)C1CCCC1C(O)C(N)CC(C)C
InChi:	InChI=1S/C12H23NO3/c1-7(2)6-10(13)11(14)8-4-3-5-9(8)12(15)16/h7-11,14H,3-6,13H2,1-2H3,(H,15,16)/t8-,9-,10+,11+/m1/s1
Definition date:	2011-02-15
Last modified:	2024-09-27
Identifier:	(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid

24N

24N
Name:	1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C23 H25 F2 N9 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CC(F)(F)c4ccccc4)nn3)c5c(N)ncnc25
InChi:	InChI=1S/C23H25F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,2,6,9-11,13H2,1H3,(H2,26,27,28)/t16-/m1/s1
Definition date:	2021-06-15
Last modified:	2024-09-27
Release date:	2022-07-20
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

24O

24O
Name:	(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarboxylic acid
Formula:	C12 H21 N O4
SMILES:	O=C(O)C1CC(=O)CC1C(O)C(N)CC(C)C
InChi:	InChI=1S/C12H21NO4/c1-6(2)3-10(13)11(15)8-4-7(14)5-9(8)12(16)17/h6,8-11,15H,3-5,13H2,1-2H3,(H,16,17)/t8-,9-,10+,11+/m1/s1
Definition date:	2011-02-15
Last modified:	2024-09-27
Identifier:	(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarboxylic acid

25B

25B
Name:	(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
Formula:	C27 H34 Cl N O4 S
SMILES:	O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
InChi:	InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1
Synonyms:	(1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
Definition date:	2009-05-13
Last modified:	2024-09-27
Identifier:	(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide

25N

25N
Name:	(3,5-di-tert-butylphenyl)boronic acid
Formula:	C14 H23 B O2
SMILES:	OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3
Definition date:	2013-08-06
Last modified:	2024-09-27
Release date:	2014-07-30
Identifier:	(3,5-di-tert-butylphenyl)boronic acid

262

262
Name:	2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
Formula:	C7 H7 O5 P
SMILES:	O=P(Oc1ccccc1C=O)(O)O
InChi:	InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
Synonyms:	RU78262
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	2-formylphenyl dihydrogen phosphate

9OW

9OW
Name:	3-selanyl-L-alaninamide
Formula:	C3 H8 N2 O Se
SMILES:	NC(=O)C(N)C[SeH]
InChi:	InChI=1S/C3H8N2OSe/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1
Definition date:	2021-10-21
Last modified:	2024-09-27
Release date:	2022-03-16
Identifier:	3-selanyl-L-alaninamide

26J

26J
Name:	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
Formula:	C20 H25 F3 N4 O2 S
SMILES:	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChi:	InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
Definition date:	2013-08-30
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

26X

26X
Name:	1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide
Formula:	C27 H27 N7 O2
SMILES:	CCC(=O)N1CC(C1)n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn5)C6CC6)c4
InChi:	InChI=1S/C27H27N7O2/c1-2-25(35)32-13-22(14-32)34-15-23(18-8-10-28-11-9-18)26(31-34)19-4-3-5-20(12-19)30-27(36)24-16-33(17-29-24)21-6-7-21/h3-5,8-12,15-17,21-22H,2,6-7,13-14H2,1H3,(H,30,36)
Definition date:	2023-07-11
Last modified:	2024-09-27
Release date:	2024-06-05
Identifier:	1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide

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