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TBN

TBN
Name:	'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Formula:	C11 H14 N4 O4
SMILES:	OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Synonyms:	7-DEAZAADENOSINE
Definition date:	2003-06-23
Last modified:	2020-06-17
Identifier:	7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

TBO

TBO
Name:	5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
Formula:	C16 H20 Cl N3 S
SMILES:	S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)CC=C(/C)C)C
InChi:	InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
Synonyms:	TBO 8
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(5S)-8-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione

TBS

TBS
Name:	4,5,6,7-TETRABROMOBENZOTRIAZOLE
Formula:	C6 H Br4 N3
SMILES:	Brc2c1c(nnn1)c(Br)c(Br)c2Br
InChi:	InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
Synonyms:	TETRABROMO-2-BENZOTRIAZOLE
Definition date:	2001-05-31
Last modified:	2020-06-17
Identifier:	4,5,6,7-tetrabromo-1H-benzotriazole

DHJ

DHJ
Name:	4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID
Formula:	C7 H11 O7 P
SMILES:	O=C(O)CCP(=O)(O)CC(=O)CC(=O)O
InChi:	InChI=1S/C7H11O7P/c8-5(3-7(11)12)4-15(13,14)2-1-6(9)10/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
Synonyms:	4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
Definition date:	2006-08-10
Last modified:	2020-06-17
Identifier:	4-[(R)-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid

U75

U75
Name:	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
Formula:	C23 H22 N4 O3
SMILES:	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
Synonyms:	3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid
Definition date:	2016-01-07
Last modified:	2020-06-17
Release date:	2017-01-18
Identifier:	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid

DI0

DI0
Name:	Dirithromycin
Formula:	C42 H78 N2 O14
SMILES:	COC1(C)CC(OC(C1O)C)OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)COCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C
InChi:	InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1
Synonyms:	(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
Definition date:	2019-03-29
Last modified:	2020-06-17
Release date:	2019-04-17
Identifier:	(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside

DIA

DIA
Name:	OCTANE 1,8-DIAMINE
Formula:	C8 H20 N2
SMILES:	NCCCCCCCCN
InChi:	InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
Synonyms:	1,8-DIAMINOOCTANE
Definition date:	2001-01-25
Last modified:	2020-06-17
Identifier:	octane-1,8-diamine

DIF

DIF
Name:	2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
Formula:	C14 H11 Cl2 N O2
SMILES:	Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
InChi:	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
Synonyms:	DICLOFENAC
Definition date:	2000-01-28
Last modified:	2020-06-17
Identifier:	{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

U7V

U7V
Name:	Tedizolid
Formula:	C17 H15 F N6 O3
SMILES:	c2cc(c1nn(C)nn1)ncc2c3c(F)cc(cc3)N4CC(OC4=O)CO
InChi:	InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1
Synonyms:	torezolid
Definition date:	2020-04-30
Last modified:	2020-06-17
Release date:	2020-06-03
Identifier:	(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one

DIU

DIU
Name:	2-HYDROXY-3,5-DIIODO-BENZOIC ACID
Formula:	C7 H4 I2 O3
SMILES:	Ic1cc(C(=O)O)c(O)c(I)c1
InChi:	InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
Synonyms:	2-HYDROXY-3,5-DIIODOBENZOIC ACID
Definition date:	2005-07-26
Last modified:	2020-06-17
Identifier:	2-hydroxy-3,5-diiodobenzoic acid

60C

60C
Name:	(C_{60}-I_{h})[5,6]fullerene
Formula:	C60
SMILES:	c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31
InChi:	InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
Synonyms:	buckminsterfullerene, buckyball
Definition date:	2015-11-18
Last modified:	2020-06-17
Release date:	2016-05-04
Identifier:	(C_{60}-I_{h})[5,6]fullerene

612

612
Name:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H26 N2 O3 S
SMILES:	O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
InChi:	InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
Synonyms:	TNK-6123
Definition date:	1999-07-26
Last modified:	2020-06-17
Identifier:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

DKI

DKI
Name:	5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Formula:	C15 H13 F2 N7 O2 S2
SMILES:	S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
InChi:	InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
Synonyms:	CDK 1/2 INHIBITOR
Definition date:	2006-03-15
Last modified:	2020-06-17
Identifier:	5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

61M

61M
Name:	3-(2-aminophenyl)-3-oxopropanoic acid
Formula:	C9 H9 N O3
SMILES:	C(C(O)=O)C(c1ccccc1N)=O
InChi:	InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
Synonyms:	2-aminobenzoylacetate
Definition date:	2016-01-13
Last modified:	2020-06-17
Release date:	2016-04-27
Identifier:	3-(2-aminophenyl)-3-oxopropanoic acid

61N

61N
Name:	6-hydroxynaphthalene-1-carboxylic acid
Formula:	C11 H8 O3
SMILES:	O=C(O)c1cccc2c1ccc(O)c2
InChi:	InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
Synonyms:	6-HYDROXY-1-NAPHTHOIC ACID
Definition date:	2013-08-22
Last modified:	2020-06-17
Release date:	2013-09-04
Identifier:	6-hydroxynaphthalene-1-carboxylic acid

61W

61W
Name:	3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
Formula:	C18 H22 N2 O
SMILES:	c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
InChi:	InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
Synonyms:	PD144418
Definition date:	2016-01-14
Last modified:	2020-06-17
Release date:	2016-04-06
Identifier:	5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine

UAA

UAA
Name:	URACIL-6-ACETIC ACID
Formula:	C6 H6 N2 O4
SMILES:	O=C1NC(=CC(=O)N1)CC(=O)O
InChi:	InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
Synonyms:	6-CARBOXYMETHYLURACIL
Definition date:	2002-01-14
Last modified:	2020-06-17
Identifier:	(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid

623

623
Name:	3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)
Formula:	C20 H18 F2 N5 O2
SMILES:	Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
InChi:	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
Synonyms:	ZK-805623
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium

YBY

YBY
Name:	N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid
Formula:	C15 H17 I N2 O8
SMILES:	Ic1cc(ccc1O)CC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C15H17IN2O8/c16-8-5-7(1-3-11(8)19)6-10(14(24)25)18-15(26)17-9(13(22)23)2-4-12(20)21/h1,3,5,9-10,19H,2,4,6H2,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26)/t9-,10-/m0/s1
Synonyms:	(S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl)ureido)pentanedioic acid
Definition date:	2008-06-05
Last modified:	2020-06-17
Identifier:	N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid

627

627
Name:	N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
Formula:	C26 H30 N6 O3
SMILES:	O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
InChi:	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
Synonyms:	Danusertib
Definition date:	2006-09-08
Last modified:	2020-06-17
Identifier:	N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide

DLW

DLW
Name:	(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one
Formula:	C22 H23 N O3
SMILES:	CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3
InChi:	InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1
Synonyms:	KNI-10075
Definition date:	2018-01-24
Last modified:	2020-06-17
Release date:	2018-03-21
Identifier:	(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one

DLZ

DLZ
Name:	1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
Formula:	C13 H18 N4 O6
SMILES:	O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO
InChi:	InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
Synonyms:	6,7-dimethyl-8-(1'-D-ribityl) lumazine
Definition date:	2009-06-16
Last modified:	2020-06-17
Identifier:	1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol

62W

62W
Name:	L-glucitol
Formula:	C6 H14 O6
SMILES:	OCC(O)C(O)C(O)C(CO)O
InChi:	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
Synonyms:	L-sorbitol
Definition date:	2016-01-18
Last modified:	2020-06-17
Release date:	2016-02-03
Identifier:	L-glucitol

YCU

YCU
Name:	1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA
Formula:	C17 H23 N5 O6 S2
SMILES:	CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
InChi:	InChI=1S/C17H23N5O6S2/c1-10-7-15(29-12(10)5-6-27-3)30(25,26)22-17(24)21-14-9-11(28-4)8-13(19-14)20-16(23)18-2/h7-9H,5-6H2,1-4H3,(H4,18,19,20,21,22,23,24)
Synonyms:	RO5207315
Definition date:	2011-01-14
Last modified:	2020-06-17
Identifier:	1-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-3-[4-methoxy-6-(methylcarbamoylamino)pyridin-2-yl]urea

DM1

DM1
Name:	DAUNOMYCIN
Formula:	C27 H29 N O10
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C
InChi:	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
Synonyms:	DAUNORUBICIN
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside

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