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5SP

5SP
Name:	5-O-phosphono-D-xylulose
Formula:	C5 H11 O8 P
SMILES:	O=P(OCC(O)C(O)C(=O)CO)(O)O
InChi:	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
Synonyms:	D-xylulose 5-phosphate
Definition date:	2010-03-12
Last modified:	2020-06-17
Identifier:	5-O-phosphono-D-xylulose

876

876
Name:	N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
Formula:	C30 H35 N3 O9 P2
SMILES:	O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:	InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
Synonyms:	RU83876
Definition date:	2003-06-20
Last modified:	2020-06-17
Identifier:	Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide

878

878
Name:	5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
Formula:	C9 H6 I N O5
SMILES:	Ic1cc(c(NC(=O)C(=O)O)cc1)C(=O)O
InChi:	InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
Synonyms:	NOVO NORDISK A/S COMPOUND
Definition date:	2000-02-02
Last modified:	2020-06-17
Identifier:	2-[(carboxycarbonyl)amino]-5-iodobenzoic acid

87X

87X
Name:	5-cyclohexylpentanoic acid
Formula:	C11 H20 O2
SMILES:	OC(=O)CCCCC1CCCCC1
InChi:	InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)
Synonyms:	Cyclohexane-valeric acid
Definition date:	2017-05-16
Last modified:	2020-06-17
Release date:	2017-12-06
Identifier:	5-cyclohexylpentanoic acid

87Y

87Y
Name:	7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN
Formula:	C16 H19 N5 O2
SMILES:	O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
InChi:	InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
Synonyms:	2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
Definition date:	2000-01-24
Last modified:	2020-06-17
Identifier:	(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydropteridin-4(3H)-one

885

885
Name:	1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Formula:	C12 H15 Cl N2 O4 S
SMILES:	O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2
InChi:	InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
Synonyms:	1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID
Definition date:	2006-03-15
Last modified:	2020-06-17
Identifier:	1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline

88A

88A
Name:	8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Formula:	C23 H23 N5 O3 S
SMILES:	O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C
InChi:	InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
Synonyms:	[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
Definition date:	2012-04-16
Last modified:	2020-06-17
Identifier:	8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine

893

893
Name:	5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
Formula:	C18 H19 N3 O4
SMILES:	O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC
InChi:	InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
Synonyms:	5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE
Definition date:	2006-06-09
Last modified:	2020-06-17
Identifier:	5-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide

5VC

5VC
Name:	4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
Formula:	C22 H21 Cl F N3 O3 S
SMILES:	OC(=O)[C]1(CC[CH](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
InChi:	InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
Synonyms:	MK-5108
Definition date:	2015-12-08
Last modified:	2020-06-17
Release date:	2016-01-20
Identifier:	4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid

5W3

5W3
Name:	~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide
Formula:	C20 H25 Cl N6 O5 S
SMILES:	COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
InChi:	InChI=1S/C20H25ClN6O5S/c1-12-19(14-4-5-16(32-3)17(10-14)33(30,31)24-8-9-28)27-20(25-12)15(11-18(21)26-27)23-7-6-22-13(2)29/h4-5,10-11,23-24,28H,6-9H2,1-3H3,(H,22,29)
Synonyms:	MI364
Definition date:	2015-12-14
Last modified:	2020-06-17
Release date:	2016-12-28
Identifier:	~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

5WB

5WB
Name:	5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:	C18 H22 N4 O4
SMILES:	C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
InChi:	InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1
Synonyms:	(S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
Definition date:	2009-09-22
Last modified:	2020-06-17
Identifier:	5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

8A7

8A7
Name:	(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
Formula:	C24 H20 N2 O4 S2
SMILES:	c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
InChi:	InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
Synonyms:	Edaglitazone
Definition date:	2017-01-16
Last modified:	2020-06-17
Release date:	2018-01-17
Identifier:	(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione

8AC

8AC
Name:	8-aminooctanoic acid
Formula:	C8 H17 N O2
SMILES:	O=C(O)CCCCCCCN
InChi:	InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Synonyms:	8-aminocaprylic acid
Definition date:	2010-04-19
Last modified:	2020-06-17
Identifier:	8-aminooctanoic acid

8AJ

8AJ
Name:	2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
Formula:	C20 H19 Cl N4
SMILES:	c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
InChi:	InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
Synonyms:	PF-02929366
Definition date:	2017-01-16
Last modified:	2020-06-17
Release date:	2017-05-17
Identifier:	2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine

5WN

5WN
Name:	3-[(sulfamoylamino)methyl]-1-benzothiophene
Formula:	C9 H10 N2 O2 S2
SMILES:	N[S](=O)(=O)NCc1csc2ccccc12
InChi:	InChI=1S/C9H10N2O2S2/c10-15(12,13)11-5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,12,13)
Synonyms:	JNJ-26990990
Definition date:	2015-12-16
Last modified:	2020-06-17
Release date:	2016-05-18
Identifier:	3-[(sulfamoylamino)methyl]-1-benzothiophene

5Y0

5Y0
Name:	N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
Formula:	C16 H14 F3 I N2 O4
SMILES:	O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
InChi:	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1
Synonyms:	N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
Definition date:	2012-03-15
Last modified:	2020-06-17
Release date:	2012-12-14
Identifier:	N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

9KU

9KU
Name:	5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Formula:	C21 H19 N3 O6
SMILES:	C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O
InChi:	InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1
Synonyms:	SRI-29789
Definition date:	2017-07-11
Last modified:	2020-06-17
Release date:	2018-01-03
Identifier:	5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

60C

60C
Name:	(C_{60}-I_{h})[5,6]fullerene
Formula:	C60
SMILES:	c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31
InChi:	InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
Synonyms:	buckminsterfullerene, buckyball
Definition date:	2015-11-18
Last modified:	2020-06-17
Release date:	2016-05-04
Identifier:	(C_{60}-I_{h})[5,6]fullerene

612

612
Name:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H26 N2 O3 S
SMILES:	O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
InChi:	InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
Synonyms:	TNK-6123
Definition date:	1999-07-26
Last modified:	2020-06-17
Identifier:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

61M

61M
Name:	3-(2-aminophenyl)-3-oxopropanoic acid
Formula:	C9 H9 N O3
SMILES:	C(C(O)=O)C(c1ccccc1N)=O
InChi:	InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
Synonyms:	2-aminobenzoylacetate
Definition date:	2016-01-13
Last modified:	2020-06-17
Release date:	2016-04-27
Identifier:	3-(2-aminophenyl)-3-oxopropanoic acid

61N

61N
Name:	6-hydroxynaphthalene-1-carboxylic acid
Formula:	C11 H8 O3
SMILES:	O=C(O)c1cccc2c1ccc(O)c2
InChi:	InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
Synonyms:	6-HYDROXY-1-NAPHTHOIC ACID
Definition date:	2013-08-22
Last modified:	2020-06-17
Release date:	2013-09-04
Identifier:	6-hydroxynaphthalene-1-carboxylic acid

61W

61W
Name:	3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
Formula:	C18 H22 N2 O
SMILES:	c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
InChi:	InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
Synonyms:	PD144418
Definition date:	2016-01-14
Last modified:	2020-06-17
Release date:	2016-04-06
Identifier:	5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine

623

623
Name:	3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)
Formula:	C20 H18 F2 N5 O2
SMILES:	Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
InChi:	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
Synonyms:	ZK-805623
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium

9OD

9OD
Name:	(2Z)-9-oxodec-2-enoic acid
Formula:	C10 H16 O3
SMILES:	O=C(C)CCCCC/C=CC(=O)O
InChi:	InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6-
Synonyms:	9-keto-2(E)-decenoic acid
Definition date:	2007-11-27
Last modified:	2020-06-17
Identifier:	(2Z)-9-oxodec-2-enoic acid

627

627
Name:	N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
Formula:	C26 H30 N6 O3
SMILES:	O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
InChi:	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
Synonyms:	Danusertib
Definition date:	2006-09-08
Last modified:	2020-06-17
Identifier:	N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide

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