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1LP

1LP
Name:	TRANYLCYPROMINE
Formula:	C9 H10 O
SMILES:	O=CC(c1ccccc1)C
InChi:	InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
Synonyms:	(2S)-2-PHENYLPROPANAL
Definition date:	2003-07-08
Last modified:	2021-03-01
Identifier:	(2S)-2-phenylpropanal

DF0

DF0
Name:	(2-fluorobiphenyl-4-yl)acetic acid
Formula:	C14 H11 F O2
SMILES:	Fc2cc(ccc2c1ccccc1)CC(=O)O
InChi:	InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
Synonyms:	Des-methylflurbiprofen
Definition date:	2012-06-29
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	(2-fluorobiphenyl-4-yl)acetic acid

1MM

1MM
Name:	METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE
Formula:	C14 H15 N5 O6 S
SMILES:	O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
InChi:	InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
Synonyms:	METSULFURON METHYL
Definition date:	2004-07-01
Last modified:	2021-03-01
Identifier:	methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate

1N1

1N1
Name:	N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Formula:	C22 H26 Cl N7 O2 S
SMILES:	Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
InChi:	InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
Synonyms:	Dasatinib
Definition date:	2006-04-24
Last modified:	2021-03-01
Identifier:	N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

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

DFV

DFV
Name:	7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
Formula:	C15 H12 O4
SMILES:	O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3
InChi:	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Synonyms:	5-DEOXYFLAVANONE
Definition date:	2000-08-29
Last modified:	2021-03-01
Identifier:	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one

NXK

NXK
Name:	2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid
Formula:	C16 H15 B F N O6
SMILES:	OB(O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
InChi:	InChI=1S/C16H15BFNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7,23-24H,8-9H2,(H,19,22)(H,20,21)
Synonyms:	2-[2-[[3-(dihydroxyboranyl)cyclohexyl]methylcarbamoyl]-5-fluoranyl-phenoxy]ethanoic acid
Definition date:	2020-01-06
Last modified:	2021-03-01
Release date:	2021-01-27
Identifier:	2-[2-[[3-(dihydroxyboranyl)phenyl]methylcarbamoyl]-5-fluoranyl-phenoxy]ethanoic acid

DGB

DGB
Name:	(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:	C24 H29 N3 O2
SMILES:	O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
InChi:	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Synonyms:	FK-866
Definition date:	2006-03-09
Last modified:	2021-03-01
Identifier:	(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide

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

DGJ

DGJ
Name:	(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C6 H13 N O4
SMILES:	OC1C(NCC(O)C1O)CO
InChi:	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
Synonyms:	1-deoxygalactonojirimycin
Definition date:	2011-07-01
Last modified:	2021-03-01
Identifier:	(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

DGQ

DGQ
Name:	(S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid
Formula:	C15 H31 B10 N3 O8
SMILES:	OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O
InChi:	InChI=1S/C15H31B10N3O8/c29-9(30)5-4-8(11(33)34)28-13(36)27-7(10(31)32)3-1-2-6-26-12(35)15-14-16(15)18(14)19(14)17(14,15)21(15)20(15,16)22(16,18)24(18,19)23(17,19,21)25(20,21,22)24/h7-8,14,16-25H,1-6H2,(H,26,35)(H,29,30)(H,31,32)(H,33,34)(H2,27,28,36)/t7-,8-/m0/s1
Synonyms:	DCCBL
Definition date:	2014-04-08
Last modified:	2021-03-01
Release date:	2015-02-18

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

DH7

DH7
Name:	(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
Formula:	C30 H46
SMILES:	C(=C(C)CCC=C(/C)CCC=C(/C)C)=CC=C=C(/C)CC/C=C(C)CCC=C(/C)C
InChi:	InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+
Synonyms:	dehydrosqualene
Definition date:	2010-07-07
Last modified:	2021-03-01
Identifier:	(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene

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

NZZ

NZZ
Name:	(2Z)-3,7-dimethylocta-2,6-dien-1-ol
Formula:	C10 H18 O
SMILES:	C/C(C)=C/CCC(C)=[C@H]CO
InChi:	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
Synonyms:	nerol
Definition date:	2019-06-27
Last modified:	2021-03-01
Release date:	2020-07-01
Identifier:	(2Z)-3,7-dimethylocta-2,6-dien-1-ol

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

DIR

DIR
Name:	3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
Formula:	C4 H10 N4 O3
SMILES:	O=C(O)C(N)CNC(=NO)N
InChi:	InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
Synonyms:	DINOR-N(OMEGA)-HYDROXY-L-ARGININE
Definition date:	2004-05-20
Last modified:	2021-03-01
Identifier:	3-(N''-hydroxycarbamimidamido)-L-alanine

DIZ

DIZ
Name:	(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
Formula:	C23 H15 Cl2 I N2 O4
SMILES:	Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
InChi:	InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1
Synonyms:	DI-CHLORO-BENZO-DIAZEPINE
Definition date:	2004-05-10
Last modified:	2021-03-01
Identifier:	(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid

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

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

DJO

DJO
Name:	(phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
Formula:	C17 H17 N O3
SMILES:	OC[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
InChi:	InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1
Synonyms:	Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate
Definition date:	2019-08-02
Last modified:	2021-03-01
Release date:	2020-03-25
Identifier:	(phenylmethyl) (2~{S})-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

DJU

DJU
Name:	N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine
Formula:	C18 H20 N2 O
SMILES:	CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChi:	InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3
Synonyms:	5-Benzyloxygramine
Definition date:	2019-08-02
Last modified:	2021-03-01
Release date:	2020-03-25
Identifier:	~{N},~{N}-dimethyl-1-(5-phenylmethoxy-1~{H}-indol-3-yl)methanamine

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

DJX

DJX
Name:	N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine
Formula:	C19 H23 N7 S
SMILES:	CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4)nc(C)n2
InChi:	InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
Synonyms:	6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)thiazol-2-yl)pyrimidin-4-amine
Definition date:	2019-08-02
Last modified:	2021-03-01
Release date:	2019-11-27
Identifier:	~{N}-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine

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