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4PO

4PO
Name:	alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
Formula:	C10 H14 N2 O2
SMILES:	CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
InChi:	InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
Synonyms:	4-POBN
Definition date:	2010-01-21
Last modified:	2020-06-17
Identifier:	N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide

4PT

4PT
Name:	(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
Formula:	C17 H36 O22 P4
SMILES:	O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:	InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
Synonyms:	DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
Definition date:	2004-06-21
Last modified:	2020-06-17
Identifier:	(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate

4PW

4PW
Name:	Levoglucosan
Formula:	C6 H10 O5
SMILES:	OC1C(C2OC(C1O)OC2)O
InChi:	InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Definition date:	2015-05-05
Last modified:	2020-06-17
Release date:	2015-09-16
Identifier:	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)

4Q1

4Q1
Name:	fumitremorgen B
Formula:	C27 H33 N3 O5
SMILES:	COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C
InChi:	InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
Synonyms:	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
Definition date:	2015-05-07
Last modified:	2020-06-17
Release date:	2015-11-04
Identifier:	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

ATU

ATU
Name:	9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE
Formula:	C16 H11 N3 O3
SMILES:	[O-][N+](=O)c4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4
InChi:	InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
Synonyms:	ALSTERPAULLONE
Definition date:	2003-08-05
Last modified:	2020-06-17
Identifier:	9-nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one

ATV

ATV
Name:	2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C15 H11 N O3
SMILES:	O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34
InChi:	InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1
Synonyms:	N-(2,3-epoxypropyl)-1,8-naphthalimide
Definition date:	2009-12-04
Last modified:	2020-06-17

AUD

AUD
Name:	Acesulfame
Formula:	C4 H5 N O4 S
SMILES:	CC=1OS(=O)(=O)NC(=O)C=1
InChi:	InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
Synonyms:	6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
Definition date:	2017-07-25
Last modified:	2020-06-17
Release date:	2018-02-07
Identifier:	6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione

AUK

AUK
Name:	1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
Formula:	C25 H33 N O2
SMILES:	O=C2c1c(cccc1)N(O)C(=C2CC=C(/C)CCC=C(/C)CCC=C(/C)C)C
InChi:	InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
Synonyms:	Aurachin C
Definition date:	2009-04-17
Last modified:	2020-06-17
Identifier:	1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one

AV3

AV3
Name:	4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
Formula:	C25 H27 F N4 O3
SMILES:	c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5
InChi:	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3
Synonyms:	Cediranib
Definition date:	2018-11-26
Last modified:	2020-06-17
Release date:	2020-01-01
Identifier:	4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline

AV6

AV6
Name:	4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
Formula:	C17 H14 N2 O2
SMILES:	N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4
InChi:	InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
Synonyms:	4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL
Definition date:	2011-05-03
Last modified:	2020-06-17
Identifier:	4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol

AVE

AVE
Name:	4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
Formula:	C16 H8 Cl F5 N2 O5
SMILES:	O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
InChi:	InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
Synonyms:	4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
Definition date:	2008-03-10
Last modified:	2020-06-17
Identifier:	4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

AVF

AVF
Name:	1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid
Formula:	C20 H17 Cl F3 N3 O4
SMILES:	Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3
InChi:	InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
Synonyms:	1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
Definition date:	2008-03-11
Last modified:	2020-06-17
Identifier:	1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

AVU

AVU
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:	C15 H22 F N5 O12 P2
SMILES:	FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
Synonyms:	arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR
Definition date:	2009-07-14
Last modified:	2020-06-17
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

AXO

AXO
Name:	(1E)-N-hydroxyethanimine
Formula:	C2 H5 N O
SMILES:	N(/O)=CC
InChi:	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
Synonyms:	Acetaldoxime
Definition date:	2013-08-07
Last modified:	2020-06-17
Release date:	2014-05-28
Identifier:	(1E)-N-hydroxyethanimine

AYE

AYE
Name:	prop-2-en-1-amine
Formula:	C3 H7 N
SMILES:	C=CCN
InChi:	InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
Synonyms:	ALLYLAMINE
Definition date:	2009-02-02
Last modified:	2020-06-17
Identifier:	prop-2-en-1-amine

AZS

AZS
Name:	O-DIAZOACETYL-L-SERINE
Formula:	C5 H7 N3 O4
SMILES:	O=C(OCC(N)C(=O)O)C=[N+]=[N-]
InChi:	InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1
Synonyms:	ASASERINE
Definition date:	2007-09-20
Last modified:	2020-06-17
Identifier:	O-(diazoacetyl)-L-serine

AZZ

AZZ
Name:	3'-azido-3'-deoxythymidine
Formula:	C10 H13 N5 O4
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(N=[N+]=[N-])C2)CO
InChi:	InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
Synonyms:	Azidothymidine
Definition date:	2007-11-14
Last modified:	2020-06-17
Identifier:	3'-azido-3'-deoxythymidine

B14

B14
Name:	1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
Formula:	C19 H16 F2 N6 O
SMILES:	N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4
InChi:	InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
Synonyms:	AR-C102222
Definition date:	2005-10-03
Last modified:	2020-06-17
Identifier:	5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile

B1C

B1C
Name:	N-(tert-butoxycarbonyl)-L-tyrosine
Formula:	C14 H19 N O5
SMILES:	O=C(NC(Cc1ccc(cc1)O)C(O)=O)OC(C)(C)C
InChi:	InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
Synonyms:	BOC-TYR
Definition date:	2016-11-14
Last modified:	2020-06-17
Release date:	2016-11-30
Identifier:	N-(tert-butoxycarbonyl)-L-tyrosine

B25

B25
Name:	5-nitro-1H-indole-2-carboximidamide
Formula:	C9 H8 N4 O2
SMILES:	[O-][N+](=O)c1cc2c(cc1)nc(c2)C(=[N@H])N
InChi:	InChI=1S/C9H8N4O2/c10-9(11)8-4-5-3-6(13(14)15)1-2-7(5)12-8/h1-4,12H,(H3,10,11)
Synonyms:	5-nitro-1H-indole-2-amidine
Definition date:	2010-05-10
Last modified:	2020-06-17
Identifier:	5-nitro-1H-indole-2-carboximidamide

B2R

B2R
Name:	3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate
Formula:	C26 H29 N7 O4
SMILES:	Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
InChi:	InChI=1S/C26H29N7O4/c1-17-5-7-19-9-11-21(30-23(19)28-17)32-25(34)36-15-3-13-27-14-4-16-37-26(35)33-22-12-10-20-8-6-18(2)29-24(20)31-22/h5-12,27H,3-4,13-16H2,1-2H3,(H,28,30,32,34)(H,29,31,33,35)
Synonyms:	Naphthyridine Carbamate Dimer
Definition date:	2019-01-08
Last modified:	2020-06-17
Release date:	2019-12-25
Identifier:	3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate

B37

B37
Name:	4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
Formula:	C32 H29 N3 O
SMILES:	O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
InChi:	InChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3
Synonyms:	[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon
Definition date:	2009-04-17
Last modified:	2020-06-17
Identifier:	4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline

B43

B43
Name:	4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Formula:	C23 H22 N4 O
SMILES:	n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
InChi:	InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
Synonyms:	7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Definition date:	2009-02-27
Last modified:	2020-06-17
Identifier:	7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ESJ

ESJ
Name:	(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:	C11 H8 N2 O3 S2
SMILES:	O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
InChi:	InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
Synonyms:	D-LUCIFERIN
Definition date:	2014-05-05
Last modified:	2020-06-17
Release date:	2015-03-18
Identifier:	(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

ET9

ET9
Name:	[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate
Formula:	C12 H18 N5 O12 P3
SMILES:	NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
InChi:	InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1
Synonyms:	Entecavir 5'-triphosphate
Definition date:	2017-05-30
Last modified:	2020-06-17
Release date:	2018-02-07
Identifier:	[[(1~{R},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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