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356

356
Name:	8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione
Formula:	C25 H28 N8 O2
SMILES:	O=C2N(c1nc(n(c1C(=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)C5)C
InChi:	InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
Synonyms:	Linagliptin
Definition date:	2007-10-10
Last modified:	2020-06-17
Identifier:	8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione

CZP

CZP
Name:	(8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) -ONE
Formula:	C25 H27 N3 O5
SMILES:	O=C1N3C=C(NC(C3=NC1(OO)Cc2ccc(O)cc2)CC4CCCC4)c5ccc(O)cc5
InChi:	InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25-/m0/s1
Synonyms:	CP-COELENETERAZINE
Definition date:	2003-07-07
Last modified:	2020-06-17
Identifier:	(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one

D01

D01
Name:	2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
Formula:	C20 H17 Cl N4 O4 S2
SMILES:	Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4sc3ccc[n+]([O-])c3c4)CC5
InChi:	InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
Synonyms:	2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
Definition date:	2005-08-26
Last modified:	2020-06-17
Identifier:	2-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide

35I

35I
Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one
Formula:	C27 H27 F3 N6 O3
SMILES:	FC(F)(F)CCC4c1c(cccc1)C=NN4C(=O)C=Cc2cc(cc(OC)c2OC)Cc3cnc(nc3N)N
InChi:	InChI=1S/C27H27F3N6O3/c1-38-22-13-16(12-19-14-33-26(32)35-25(19)31)11-17(24(22)39-2)7-8-23(37)36-21(9-10-27(28,29)30)20-6-4-3-5-18(20)15-34-36/h3-8,11,13-15,21H,9-10,12H2,1-2H3,(H4,31,32,33,35)/b8-7+/t21-/m0/s1
Synonyms:	(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl)pro p-2-en-1-one
Definition date:	2012-04-17
Last modified:	2020-06-17
Release date:	2013-02-08
Identifier:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl]prop-2-en-1-one

D16

D16
Name:	TOMUDEX
Formula:	C21 H22 N4 O6 S
SMILES:	O=C(c3sc(N(C)Cc2ccc1NC(=NC(=O)c1c2)C)cc3)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
Synonyms:	ZD1694
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid

D18

D18
Name:	2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
Formula:	C24 H32 N4 O
SMILES:	o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3ccc(cc3)C(N)NC(C)C
InChi:	InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+
Synonyms:	FURAMIDINE DERIVATIVE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]

D1H

D1H
Name:	1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE)
Formula:	C16 H18 N8 O4
SMILES:	O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
InChi:	InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
Synonyms:	1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
Definition date:	2006-06-08
Last modified:	2020-06-17
Identifier:	1,1'-ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)

37A

37A
Name:	(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE
Formula:	C20 H21 N3 O5
SMILES:	O=C(N4CC3OC(C(=O)NCc2ccc(c1ccccc1)cc2)C(O3)C4)NO
InChi:	InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
Synonyms:	(1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROXYAMIDE
Definition date:	2006-08-04
Last modified:	2020-06-17
Identifier:	(1S,5S,7R)-N~7~-(biphenyl-4-ylmethyl)-N~3~-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

D1N

D1N
Name:	NAPHTHALENE-1,2-DIOL
Formula:	C10 H8 O2
SMILES:	Oc1c2c(ccc1O)cccc2
InChi:	InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
Synonyms:	1,2-DIHYDROXYNAPHTHALENE
Definition date:	2007-03-15
Last modified:	2020-06-17
Identifier:	naphthalene-1,2-diol

D22

D22
Name:	N-octyloctan-1-amine
Formula:	C16 H35 N
SMILES:	N(CCCCCCCC)CCCCCCCC
InChi:	InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
Synonyms:	Dioctylamine
Definition date:	2009-05-14
Last modified:	2020-06-17
Identifier:	N-octyloctan-1-amine

D2A

D2A
Name:	2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
Formula:	C21 H18 N6
SMILES:	[N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4
InChi:	InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Synonyms:	DB921
Definition date:	2005-09-16
Last modified:	2020-06-17
Identifier:	2-(4'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-6-carboximidamide

388

388
Name:	(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
Formula:	C16 H12 Br Cl F N O4
SMILES:	Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:	InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
Synonyms:	IDD388
Definition date:	2006-10-05
Last modified:	2020-06-17
Identifier:	{2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

D2S

D2S
Name:	4,4'-disulfanediyldibenzene-1,3-diol
Formula:	C12 H10 O4 S2
SMILES:	S(Sc1ccc(O)cc1O)c2ccc(O)cc2O
InChi:	InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H
Synonyms:	4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
Definition date:	2009-08-24
Last modified:	2020-06-17
Identifier:	4,4'-disulfanediyldibenzene-1,3-diol

38O

38O
Name:	4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
Formula:	C21 H21 F N6 O
SMILES:	Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
InChi:	InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
Synonyms:	Dovitinib
Definition date:	2014-07-09
Last modified:	2020-06-17
Release date:	2014-09-24
Identifier:	4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one

D31

D31
Name:	2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
Formula:	C24 H31 N5 O2
SMILES:	O=C(Nc3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(CC5)CN
InChi:	InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
Synonyms:	DIN-101312
Definition date:	2005-09-28
Last modified:	2020-06-17
Identifier:	2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide

38S

38S
Name:	1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C10 H14 N2 O4
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(CC2)CO
InChi:	InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
Synonyms:	3'-deoxy thymidine
Definition date:	2014-07-08
Last modified:	2020-06-17
Release date:	2014-07-23
Identifier:	1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione

D3A

D3A
Name:	(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
Formula:	C29 H31 Cl N2 O6
SMILES:	O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5
InChi:	InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1
Synonyms:	2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid
Definition date:	2012-01-11
Last modified:	2020-06-17
Release date:	2012-12-14
Identifier:	(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid

393

393
Name:	(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
Formula:	C16 H13 Cl N2 O6
SMILES:	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2
InChi:	InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
Synonyms:	IDD393
Definition date:	2006-10-05
Last modified:	2020-06-17
Identifier:	{5-chloro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid

394

394
Name:	R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
Formula:	C23 H26 F N O4
SMILES:	O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C
InChi:	InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
Synonyms:	BMS270394
Definition date:	2000-05-08
Last modified:	2020-06-17
Identifier:	3-fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid

39A

39A
Name:	6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
Formula:	C7 H10 N5
SMILES:	n2c[n+](c1c(ncn1C)c2N)C
InChi:	InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
Synonyms:	3,9-DIMETHYLADENINE
Definition date:	2003-07-07
Last modified:	2020-06-17
Identifier:	6-amino-3,9-dimethyl-9H-purin-3-ium

D3M

D3M
Name:	3,6-dichloro-2-methoxybenzoic acid
Formula:	C8 H6 Cl2 O3
SMILES:	Clc1ccc(Cl)c(c1OC)C(=O)O
InChi:	InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
Synonyms:	Dicamba
Definition date:	2009-02-20
Last modified:	2020-06-17
Identifier:	3,6-dichloro-2-methoxybenzoic acid

3AA

3AA
Name:	3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
Formula:	C20 H29 N7 O16 P3
SMILES:	Nc1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C20H28N7O16P3/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(40-19)5-38-45(34,35)43-46(36,37)39-6-11-14(29)16(42-44(31,32)33)20(41-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6,21H2,(H5-,22,23,24,31,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Synonyms:	ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
Definition date:	2000-06-27
Last modified:	2020-06-17
Identifier:	[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

D4V

D4V
Name:	3-methylpyridin-2-ol
Formula:	C6 H7 N O
SMILES:	c1nc(O)c(cc1)C
InChi:	InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
Synonyms:	(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
Definition date:	2017-10-18
Last modified:	2020-06-17
Release date:	2018-10-17
Identifier:	3-methylpyridin-2-ol

3P8

3P8
Name:	methylammonium ion
Formula:	C H6 N
SMILES:	[NH3+]C
InChi:	InChI=1S/CH5N/c1-2/h2H2,1H3/p+1
Synonyms:	methanaminium
Definition date:	2014-10-02
Last modified:	2020-06-17
Release date:	2015-07-01
Identifier:	methanaminium

3P9

3P9
Name:	(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
Formula:	C9 H20 O4
SMILES:	O(C(CO)C)CC(OCC(O)C)C
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
Synonyms:	Polypropyleneglycol
Definition date:	2014-10-01
Last modified:	2020-06-17
Release date:	2015-07-07
Identifier:	(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol

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