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1KX

1KX
Name:	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
Formula:	C14 H18 N6 O
SMILES:	n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
InChi:	InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
Synonyms:	Abacavir
Definition date:	2011-12-06
Last modified:	2021-03-01
Identifier:	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol

1LD

1LD
Name:	5-fluorocytosine
Formula:	C4 H4 F N3 O
SMILES:	FC1=CNC(=O)N=C1N
InChi:	InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Synonyms:	4-amino-5-fluoropyrimidin-2(1H)-one
Definition date:	2013-03-18
Last modified:	2021-03-01
Release date:	2014-03-19
Identifier:	4-amino-5-fluoropyrimidin-2(1H)-one

MC5

MC5
Name:	(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
Formula:	C21 H16 F N O3 S
SMILES:	Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O
InChi:	InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1
Synonyms:	Netoglitazone
Definition date:	2011-06-22
Last modified:	2021-03-01
Identifier:	(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione

MC8

MC8
Name:	2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid
Formula:	C23 H28 N10 O13 S2
SMILES:	O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NC(C=O)C/N=C4OOS(O)(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4)(C)C
InChi:	InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)45-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21-31-48(43,46-44-21)33-22(42)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38,43H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,26,31)(H,27,39)(H,40,41)/b30-16-/t10-,11+/m0/s1
Synonyms:	MC-1
Definition date:	2010-10-26
Last modified:	2021-03-01
Identifier:	2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S)-1-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-3-oxopropan-2-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid

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

MCG

MCG
Name:	(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE
Formula:	C10 H11 N O4
SMILES:	O=C(O)C(N)(c1ccc(C(=O)O)cc1)C
InChi:	InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Synonyms:	4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
Definition date:	2002-01-07
Last modified:	2021-03-01
Identifier:	4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

MD2

MD2
Name:	N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
Formula:	C12 H20 N2
SMILES:	C(=CCNCCCCNC/C=C=C)=C
InChi:	InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
Synonyms:	MDL72527
Definition date:	1999-08-03
Last modified:	2021-03-01
Identifier:	N,N'-dibuta-2,3-dien-1-ylbutane-1,4-diamine

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

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

FIH

FIH
Name:	5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
Formula:	C18 H14 F N O4 S2
SMILES:	O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1)C)c3ccc(F)cc3
InChi:	InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
Synonyms:	5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC ACI
Definition date:	2005-10-06
Last modified:	2021-03-01
Identifier:	5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

FII

FII
Name:	[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID
Formula:	C17 H30 N O5 P
SMILES:	O=C(NOCC=C(/C)CCC=C(/C)CCC=C(/C)C)CP(=O)(O)O
InChi:	InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
Synonyms:	FPP ANALOG
Definition date:	1999-10-27
Last modified:	2021-03-01
Identifier:	[2-oxo-2-({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}amino)ethyl]phosphonic acid

FIR

FIR
Name:	(2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE
Formula:	C12 H10 F N3 O4
SMILES:	Fc3ccc2OC(C(=O)N)CC1(C(=O)NC(=O)N1)c2c3
InChi:	InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
Synonyms:	FIDARESTAT(STEREOISOMER)
Definition date:	2004-08-24
Last modified:	2021-03-01
Identifier:	(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide

FIS

FIS
Name:	(2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE
Formula:	C12 H10 F N3 O4
SMILES:	Fc3ccc2OC(C(=O)N)CC1(C(=O)NC(=O)N1)c2c3
InChi:	InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m0/s1
Synonyms:	FIDARESTAT(STEREOISOMER)
Definition date:	2004-08-24
Last modified:	2021-03-01
Identifier:	(2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide

FIT

FIT
Name:	(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide
Formula:	C23 H36 N2 O2
SMILES:	O=C(NC(C)(C)C)C2C1(CCC3C(C1CC2)CCC4NC(=O)C=CC34C)C
InChi:	InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
Synonyms:	FINASTERIDE
Definition date:	2009-02-11
Last modified:	2021-03-01
Identifier:	(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

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

FIX

FIX
Name:	D-fructuronic acid
Formula:	C6 H8 O7
SMILES:	O=C(O)C(O)C(O)C(O)C(=O)C=O
InChi:	InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1,3-5,9-11H,(H,12,13)/t3-,4+,5+/m1/s1
Synonyms:	D-Fructuronate
Definition date:	2009-05-26
Last modified:	2021-03-01
Identifier:	D-fructosuronic acid

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

FK5

FK5
Name:	8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
Formula:	C44 H69 N O12
SMILES:	O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CC=C
InChi:	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Synonyms:	K506
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone

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

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

FLI

FLI
Name:	(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Formula:	C35 H58 O9
SMILES:	CCCCCC[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=CC[CH](C)OC1=O)C
InChi:	InChI=1S/C35H58O9/c1-4-5-6-15-18-32-34(42)24-31(40)22-29(38)20-27(36)19-28(37)21-30(39)23-33(41)25(2)16-13-11-9-7-8-10-12-14-17-26(3)44-35(32)43/h7-14,16,26-34,36-42H,4-6,15,17-24H2,1-3H3/b9-7+,10-8+,13-11+,14-12+,25-16+/t26-,27+,28-,29+,30-,31+,32-,33+,34+/m1/s1
Synonyms:	Filipin I
Definition date:	2009-12-09
Last modified:	2021-03-01
Identifier:	(3R,5E,7E,9E,11E,13E,15S,17R,19R,21R,23S,25S,27S,28R)-28-hexyl-15,17,19,21,23,25,27-heptahydroxy-3,14-dimethyl-2-oxacyclooctacosa-5,7,9,11,13-pentaen-1-one

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