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K5Y

K5Y
Name:	salmeterol
Formula:	C25 H37 N O4
SMILES:	c1c(cccc1)CCCCOCCCCCCNCC(O)c2cc(c(cc2)O)CO
InChi:	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1
Synonyms:	2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol
Definition date:	2018-11-01
Last modified:	2021-03-01
Release date:	2018-11-14
Identifier:	2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol

TKT

TKT
Name:	(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE
Formula:	C17 H20 N2 O2
SMILES:	O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
InChi:	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
Synonyms:	TROPISETRON
Definition date:	2009-07-08
Last modified:	2021-03-01
Identifier:	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate

CHU

CHU
Name:	N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
Formula:	C21 H18 F N5 O5 S
SMILES:	O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
InChi:	InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
Synonyms:	CH5126766
Definition date:	2013-10-01
Last modified:	2021-03-01
Release date:	2014-06-04
Identifier:	N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide

KMP

KMP
Name:	3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
Formula:	C15 H10 O6
SMILES:	O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
InChi:	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Synonyms:	KAEMPHEROL
Definition date:	2002-07-19
Last modified:	2021-03-01
Identifier:	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

LFA

LFA
Name:	EICOSANE
Formula:	C20 H42
SMILES:	C(CCCCCCCCCCCCCCCCC)CC
InChi:	InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Synonyms:	LIPID FRAGMENT
Definition date:	2003-11-19
Last modified:	2021-03-01
Identifier:	icosane

BB1

BB1
Name:	2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
Formula:	C16 H31 N3 O4
SMILES:	O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
InChi:	InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
Synonyms:	BB-3497
Definition date:	2000-10-22
Last modified:	2021-03-01
Identifier:	(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide

BB2

BB2
Name:	ACTINONIN
Formula:	C19 H35 N3 O5
SMILES:	O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
InChi:	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Synonyms:	2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
Definition date:	2000-10-23
Last modified:	2021-03-01
Identifier:	(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide

BBA

BBA
Name:	2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Formula:	C23 H28 N4 O
SMILES:	O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
Synonyms:	BIS-BENZAMIDINE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4,4'-{[(1S,3S)-2-oxocycloheptane-1,3-diyl]dimethanediyl}dibenzenecarboximidamide

CIE

CIE
Name:	2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
Formula:	C15 H15 Cl N4 O6 S
SMILES:	O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC
InChi:	InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
Synonyms:	CHLORIMURON ETHYL
Definition date:	2002-11-01
Last modified:	2021-03-01
Identifier:	ethyl 2-{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

KN9

KN9
Name:	N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide
Formula:	C26 H29 Cl N2 O4 S
SMILES:	CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)CC=Cc3ccc(cc3)Cl
InChi:	InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
Synonyms:	N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide
Definition date:	2018-08-21
Last modified:	2021-03-01
Release date:	2019-08-28
Identifier:	N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

TLF

TLF
Name:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid
Formula:	C14 H12 Cl N O2
SMILES:	Clc2cccc(Nc1ccccc1C(=O)O)c2C
InChi:	InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
Synonyms:	Tolfenamic acid
Definition date:	2012-08-16
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid

MNS

MNS
Name:	5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE
Formula:	C12 H14 N2 O2 S
SMILES:	O=S(=O)(c1cccc2c1cccc2N(C)C)N
InChi:	InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
Synonyms:	DANSYLAMIDE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	5-(dimethylamino)naphthalene-1-sulfonamide

OAL

OAL
Name:	(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID
Formula:	C16 H10 O6
SMILES:	O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O
InChi:	InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
Synonyms:	OXIDIZED ACETYL DITHRANOL
Definition date:	2002-12-12
Last modified:	2021-03-01
Identifier:	(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid

MNT

MNT
Name:	2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE
Formula:	C18 H22 N6 O10 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3NC
InChi:	InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
Synonyms:	MANT-ADP
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	2'-deoxy-3'-O-{[2-(methylamino)phenyl]carbonyl}adenosine 5'-(trihydrogen diphosphate)

OAN

OAN
Name:	O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE
Formula:	C15 H19 N3 O7
SMILES:	O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
InChi:	InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
Synonyms:	PUGNAc
Definition date:	2006-01-05
Last modified:	2021-03-01
Identifier:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)

U04

U04
Name:	({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
Formula:	C25 H28 N2 O6
SMILES:	O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
InChi:	InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
Synonyms:	U097410
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate

NUT

NUT
Name:	4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
Formula:	C30 H30 Cl2 N4 O4
SMILES:	O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
InChi:	InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
Synonyms:	Nutlin 3a
Definition date:	2012-10-12
Last modified:	2021-03-01
Release date:	2013-04-24
Identifier:	4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one

U05

U05
Name:	6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
Formula:	C15 H14 N4 O3
SMILES:	[O-][N+](=O)c2ccc3N(C(=O)c1cccnc1N(c3c2)CC)C
InChi:	InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
Synonyms:	1051U91
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	11-ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one

CIO

CIO
Name:	CILOMILAST
Formula:	C20 H25 N O4
SMILES:	O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
InChi:	InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
Synonyms:	CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
Definition date:	2004-10-18
Last modified:	2021-03-01
Identifier:	cis-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid

LFX

LFX
Name:	(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
Formula:	C18 H20 F N3 O4
SMILES:	O=C(O)C=1C(=O)c4c2N(C=1)C(COc2c(N3CCN(C)CC3)c(F)c4)C
InChi:	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
Synonyms:	Levofloxacin
Definition date:	2009-10-20
Last modified:	2021-03-01
Identifier:	(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

TLP

TLP
Name:	3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
Formula:	C12 H19 N2 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)
Synonyms:	N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
Definition date:	2002-07-17
Last modified:	2021-03-01
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine

NUZ

NUZ
Name:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
Formula:	C21 H19 Cl N4 O4
SMILES:	[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4
InChi:	InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
Synonyms:	nucleozin
Definition date:	2014-12-16
Last modified:	2021-03-01
Release date:	2015-12-16
Identifier:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

TLS

TLS
Name:	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
Formula:	C33 H30 N4 O2
SMILES:	O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C
InChi:	InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
Synonyms:	Telmisartan
Definition date:	2010-11-10
Last modified:	2021-03-01
Identifier:	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid

LG9

LG9
Name:	(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL
Formula:	C9 H17 N O5
SMILES:	OC2C(C1N(C(C(O)C1O)CO)C2)CO
InChi:	InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
Synonyms:	CASUARINE ANALOGUE
Definition date:	2009-11-17
Last modified:	2021-03-01
Identifier:	(1R,2R,3R,6R,7R,7aR)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol

NVE

NVE
Name:	diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate
Formula:	C27 H33 N4 O5 P
SMILES:	O=P(OCC)(OCC)COc1ccc(cc1)CCc4cnc3N(c2ncccc2N(C(=O)c3c4)C)CC
InChi:	InChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3
Synonyms:	nevirapine phosphonate analogue
Definition date:	2012-12-03
Last modified:	2021-03-01
Release date:	2013-02-15
Identifier:	diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate

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