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1N8

1N8
Name:	N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE
Formula:	C30 H31 F3 N6 O2
SMILES:	FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C
InChi:	InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
Synonyms:	AMINOQUINAZOLINE 36
Definition date:	2007-01-10
Last modified:	2021-03-01
Identifier:	N-{2-[(N,N-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

1NP

1NP
Name:	1-NAPHTHOL
Formula:	C10 H8 O
SMILES:	Oc2cccc1ccccc12
InChi:	InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
Synonyms:	naphthalen-1-ol
Definition date:	2008-11-21
Last modified:	2021-03-01
Identifier:	naphthalen-1-ol

EML

EML
Name:	2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol
Formula:	C20 H26 N8 O S
SMILES:	n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C
InChi:	InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
Synonyms:	SCH 1473759
Definition date:	2010-05-11
Last modified:	2021-03-01
Identifier:	2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}-1,2-thiazol-3-yl)methyl]amino}-2-methylpropan-1-ol

1OD

1OD
Name:	(4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
Formula:	C31 H34 N4 O10
SMILES:	O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C3N=C(OC3C)c4cccc(O)c4O
InChi:	InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1
Synonyms:	fluvibactin
Definition date:	2013-06-17
Last modified:	2021-03-01
Release date:	2013-07-31
Identifier:	(4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide

EMU

EMU
Name:	N-BENZYL-9H-PURIN-6-AMINE
Formula:	C12 H11 N5
SMILES:	n2c1c(ncn1)c(nc2)NCc3ccccc3
InChi:	InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
Synonyms:	BENZYLAMINOPURINE
Definition date:	2006-10-19
Last modified:	2021-03-01
Identifier:	N-benzyl-9H-purin-6-amine

1PE

1PE
Name:	PENTAETHYLENE GLYCOL
Formula:	C10 H22 O6
SMILES:	O(CCO)CCOCCOCCOCCO
InChi:	InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
Synonyms:	PEG400
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	3,6,9,12-tetraoxatetradecane-1,14-diol

1PQ

1PQ
Name:	(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
Formula:	C15 H21 N3 O
SMILES:	COc1cc(N[CH](C)CCCN)c2ncccc2c1
InChi:	InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
Synonyms:	primaquine
Definition date:	2012-06-06
Last modified:	2021-03-01
Release date:	2013-03-13
Identifier:	(4S)-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

1PV

1PV
Name:	[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Formula:	C27 H25 B F2 N2 O6 S
SMILES:	Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
InChi:	InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33)
Synonyms:	GSK5852
Definition date:	2013-04-23
Last modified:	2021-03-01
Release date:	2013-05-08
Identifier:	[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid

EOL

EOL
Name:	2-methoxy-4-(prop-2-en-1-yl)phenol
Formula:	C10 H12 O2
SMILES:	Oc1ccc(cc1OC)CC=C
InChi:	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Synonyms:	eugenol
Definition date:	2011-05-17
Last modified:	2021-03-01
Identifier:	2-methoxy-4-(prop-2-en-1-yl)phenol

1QK

1QK
Name:	3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
Formula:	C21 H29 N6 O2
SMILES:	n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
InChi:	InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1
Synonyms:	DINACICLIB
Definition date:	2013-04-26
Last modified:	2021-03-01
Identifier:	3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium

EP2

EP2
Name:	methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate
Formula:	C26 H41 N5 O10
SMILES:	O=C(NC(C(=O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(=O)NCC(=O)NCC(=O)OC)CC(C)C
InChi:	InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1
Synonyms:	NS-134
Definition date:	2008-03-25
Last modified:	2021-03-01
Identifier:	methyl N-{[(2S,3S)-3-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]carbamoyl}oxiran-2-yl]carbonyl}-L-leucylglycylglycinate

1QW

1QW
Name:	(2R)-2,3-dihydroxypropyl dodecanoate
Formula:	C15 H30 O4
SMILES:	O=C(OCC(O)CO)CCCCCCCCCCC
InChi:	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
Synonyms:	1-Lauroyl-rac-glycerol
Definition date:	2013-05-01
Last modified:	2021-03-01
Release date:	2013-09-18
Identifier:	(2R)-2,3-dihydroxypropyl dodecanoate

EPB

EPB
Name:	7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE
Formula:	C27 H41 N O6 S
SMILES:	O=C1C(C)C(O)C(C)CCCC3(OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
InChi:	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Synonyms:	EPOTHILONE B
Definition date:	2003-08-07
Last modified:	2021-03-01
Identifier:	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1R4

1R4
Name:	L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine
Formula:	C18 H22 N4 O9 S
SMILES:	O=[N+]([O-])c1ccc(C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
InChi:	InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1
Synonyms:	S-(4-nitrophenacyl)glutathione
Definition date:	2013-01-22
Last modified:	2021-03-01
Release date:	2013-04-24
Identifier:	L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine

EPJ

EPJ
Name:	EPIBATIDINE
Formula:	C11 H13 Cl N2
SMILES:	Clc1ncc(cc1)C3CC2NC3CC2
InChi:	InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
Synonyms:	(2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE
Definition date:	2003-08-06
Last modified:	2021-03-01
Identifier:	(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

EPR

EPR
Name:	{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
Formula:	C15 H13 N O3 S2
SMILES:	S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
InChi:	InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
Synonyms:	Epalrestat
Definition date:	2013-03-25
Last modified:	2021-03-01
Release date:	2013-10-23
Identifier:	{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid

1SQ

1SQ
Name:	ISOQUINOLIN-1-AMINE
Formula:	C9 H8 N2
SMILES:	n1c(c2c(cc1)cccc2)N
InChi:	InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
Synonyms:	1-AMINO-ISOQUINOLINE
Definition date:	2007-01-12
Last modified:	2021-03-01
Identifier:	isoquinolin-1-amine

ERO

ERO
Name:	5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C7 H6 N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)/C=C
InChi:	InChI=1S/C7H6N2O4/c1-2-3-4(6(11)12)8-7(13)9-5(3)10/h2H,1H2,(H,11,12)(H2,8,9,10,13)
Synonyms:	5-vinyl-orotic acid
Definition date:	2012-11-19
Last modified:	2021-03-01
Release date:	2013-11-20
Identifier:	5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ERT

ERT
Name:	METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE
Formula:	C31 H37 N O11
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC
InChi:	InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
Synonyms:	4-METHOXY-E-RHODOMYCIN T
Definition date:	2004-07-06
Last modified:	2021-03-01
Identifier:	methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

ETS

ETS
Name:	(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
Formula:	C10 H16 N2 O4 S3
SMILES:	O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N
InChi:	InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
Synonyms:	Dorzolamide
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide

HNF

HNF
Name:	7-nitro-9H-fluoren-2-ol
Formula:	C13 H9 N O3
SMILES:	Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1
InChi:	InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
Synonyms:	2-hydroxy-7-nitrofluorene
Definition date:	2009-03-27
Last modified:	2021-03-01
Identifier:	7-nitro-9H-fluoren-2-ol

HNJ

HNJ
Name:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
Formula:	C17 H17 N3 O2 S
SMILES:	C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
InChi:	InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
Synonyms:	(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
Definition date:	2018-07-16
Last modified:	2021-03-01
Release date:	2019-02-13
Identifier:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione

HNK

HNK
Name:	5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol
Formula:	C10 H14 N2 O
SMILES:	n1cc(ccc1O)C2N(C)CCC2
InChi:	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1
Synonyms:	6-hydroxy-D-nicotine
Definition date:	2010-06-17
Last modified:	2021-03-01
Identifier:	5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol

HNL

HNL
Name:	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol
Formula:	C10 H14 N2 O
SMILES:	n1cc(ccc1O)C2N(C)CCC2
InChi:	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1
Synonyms:	6-hydroxy-L-nicotine
Definition date:	2009-10-14
Last modified:	2021-03-01
Identifier:	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol

HOE

HOE
Name:	2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Formula:	C25 H25 N6 O
SMILES:	Oc1ccc(cc1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
InChi:	InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1
Synonyms:	HOECHST 33258
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4-[2'-(4-hydroxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium

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