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UN3

UN3
Name:	(2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID
Formula:	C10 H11 N3 O3 S
SMILES:	O=S(=O)(O)Nc1cc(nn1C)c2ccccc2
InChi:	InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
Synonyms:	1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
Definition date:	2005-12-01
Last modified:	2020-06-17
Identifier:	(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid

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

4VO

4VO
Name:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
Formula:	C28 H32 N2 O2
SMILES:	C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:	InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1
Synonyms:	BU72
Definition date:	2015-06-06
Last modified:	2020-06-17
Release date:	2015-08-05
Identifier:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol

T25

T25
Name:	(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
Formula:	C18 H32 O3
SMILES:	O=C(O)CCCCCCC/C=CCC1OC1CCCCC
InChi:	InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1
Synonyms:	12R,13S-epoxy-9(Z)-octadecenoic acid
Definition date:	2007-10-10
Last modified:	2020-06-17
Identifier:	(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid

DM5

DM5
Name:	IDARUBICIN
Formula:	C26 H27 N O9
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3ccccc23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C
InChi:	InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
Synonyms:	4-DEMETHOXY-DAUNORUBICIN
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside

PF3

PF3
Name:	(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID
Formula:	C25 H20 N2 O3 S
SMILES:	O=C(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4
InChi:	InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
Synonyms:	PF-00356231
Definition date:	2003-12-12
Last modified:	2020-06-17
Identifier:	(3R)-3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonyl}amino)propanoic acid

T27

T27
Name:	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
Formula:	C22 H18 N6
SMILES:	N#CC=Cc1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C
InChi:	InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
Synonyms:	Rilpivirine
Definition date:	2007-11-21
Last modified:	2020-06-17
Identifier:	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

DM7

DM7
Name:	4'-DEOXY-4'-IODODOXORUBICIN
Formula:	C27 H29 I N O10
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(I)C(C4)[NH3+])C
InChi:	InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1
Synonyms:	4'-DEOXY-4'-IODOADRIAMYCIN
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium

DM8

DM8
Name:	2'-BROMO-4'-EPIDAUNORUBICIN
Formula:	C27 H28 Br N O10
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4Br)C
InChi:	InChI=1S/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14-,19+,20-,21-,26-,27-/m0/s1
Synonyms:	WP401
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-bromo-2,3,6-trideoxy-alpha-L-mannopyranoside

RFC

RFC
Name:	(R)-IBUPROFENOYL-COENZYME A
Formula:	C34 H53 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C
InChi:	InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23-,26-,27-,28+,32-/m1/s1
Synonyms:	[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3- YL]OXYPHOSPHONIC ACID
Definition date:	2006-03-23
Last modified:	2020-06-17
Identifier:	6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20R)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name)

UNC

UNC
Name:	5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE
Formula:	C4 H4 N4 O4
SMILES:	O=[N+]([O-])C1=C(C(=O)NC(=O)N1)N
InChi:	InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)
Synonyms:	5-AMINO 6-NITRO URACIL
Definition date:	2004-10-28
Last modified:	2020-06-17
Identifier:	5-amino-6-nitropyrimidine-2,4(1H,3H)-dione

SNR

SNR
Name:	NORBIOTIN
Formula:	C9 H14 N2 O3 S
SMILES:	O=C1NC2C(SCC2N1)CCCC(=O)O
InChi:	InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
Synonyms:	4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC ACID
Definition date:	2002-04-10
Last modified:	2020-06-17
Identifier:	4-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoic acid

PTQ

PTQ
Name:	2-phenylethyl 1-thio-beta-D-galactopyranoside
Formula:	C14 H20 O5 S
SMILES:	S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO
InChi:	InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
Synonyms:	2-Phenylethyl beta-D-thiogalactoside, PETG
Definition date:	2010-08-26
Last modified:	2020-06-17
Identifier:	2-phenylethyl 1-thio-beta-D-galactopyranoside

SNT

SNT
Name:	(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine
Formula:	C23 H27 N5
SMILES:	N(=C/c1c(n(nc1C)c2ccccc2)C)N3CCN(CC3)Cc4ccccc4
InChi:	InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+
Synonyms:	SANT-1
Definition date:	2013-10-18
Last modified:	2020-06-17
Release date:	2014-01-22
Identifier:	(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine

YOK

YOK
Name:	[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Formula:	C23 H18 Fe N2 O4
SMILES:	O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6
InChi:	InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27
Synonyms:	SALOPHEN-10-PROPIONATE IRON CHELATE
Definition date:	2005-03-09
Last modified:	2020-06-17
Identifier:	{3-[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)phenyl]propanoato(2-)}iron(2+)

TH7

TH7
Name:	2,4-dihydroxybenzenesulfenic acid
Formula:	C6 H6 O3 S
SMILES:	OSc1ccc(O)cc1O
InChi:	InChI=1S/C6H6O3S/c7-4-1-2-6(10-9)5(8)3-4/h1-3,7-9H
Synonyms:	4-HYDROXYSULFANYLBENZENE-1,3-DIOL
Definition date:	2009-12-22
Last modified:	2020-06-17
Identifier:	4-hydroxysulfanylbenzene-1,3-diol

SNW

SNW
Name:	Deoxyfructosylglutamine
Formula:	C11 H20 N2 O8
SMILES:	NC(=O)CC[CH](NC[C]1(O)OC[CH](O)[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C11H20N2O8/c12-7(15)2-1-5(10(18)19)13-4-11(20)9(17)8(16)6(14)3-21-11/h5-6,8-9,13-14,16-17,20H,1-4H2,(H2,12,15)(H,18,19)/t5-,6+,8+,9-,11+/m0/s1
Synonyms:	santhopine
Definition date:	2016-06-12
Last modified:	2020-06-17
Release date:	2016-09-21
Identifier:	(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]methylamino]pentanoic acid

PTU

PTU
Name:	2-ETHYL-1-PHENYL-ISOTHIOUREA
Formula:	C9 H12 N2 S
SMILES:	S(C(=N/c1ccccc1)N)CC
InChi:	InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
Synonyms:	S-ETHYL-N-PHENYL-ISOTHIOUREA
Definition date:	1999-09-22
Last modified:	2020-06-17
Identifier:	ethyl N'-phenylimidothiocarbamate

TH9

TH9
Name:	(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C19 H27 N O5
SMILES:	O=C(O)C(O)=CC(=O)NCCCc1cc(OCCCCCC)ccc1
InChi:	InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
Synonyms:	BPH-1063
Definition date:	2011-08-24
Last modified:	2020-06-17
Identifier:	(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid

PTW

PTW
Name:	1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane
Formula:	C6 H12 N3 P
SMILES:	N13CN2CN(CP(C1)C2)C3
InChi:	InChI=1S/C6H12N3P/c1-7-2-9-3-8(1)5-10(4-7)6-9/h1-6H2
Synonyms:	1,3,5-Triaza-7-phosphaadamantane
Definition date:	2010-05-06
Last modified:	2020-06-17
Identifier:	1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane

S98

S98
Name:	6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C14 H12 N6 O S
SMILES:	O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4
InChi:	InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
Synonyms:	1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
Definition date:	2008-01-31
Last modified:	2020-06-17
Identifier:	6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

THD

THD
Name:	2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE
Formula:	C14 H22 N4 O9 P2 S
SMILES:	O=P(O)(O)OP(=O)(O)OCCC=1SC(=C(O)CO)N(C=1C)Cc2cnc(nc2N)C
InChi:	InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+
Synonyms:	({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
Definition date:	2001-11-09
Last modified:	2020-06-17
Identifier:	2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate

Q9C

Q9C
Name:	N-{4-[(3-aminopropyl)amino]butyl}acetamide
Formula:	C9 H21 N3 O
SMILES:	O=C(NCCCCNCCCN)C
InChi:	InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Synonyms:	N8-acetylspermidine
Definition date:	2011-02-16
Last modified:	2020-06-17
Identifier:	N-{4-[(3-aminopropyl)amino]butyl}acetamide

RFS

RFS
Name:	Br-paroxetine
Formula:	C19 H20 Br N O3
SMILES:	c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br
InChi:	InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
Synonyms:	(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine
Definition date:	2020-02-11
Last modified:	2020-06-17
Release date:	2020-03-11
Identifier:	(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine

PFL

PFL
Name:	2,6-BIS(1-METHYLETHYL)PHENOL
Formula:	C12 H18 O
SMILES:	Oc1c(cccc1C(C)C)C(C)C
InChi:	InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Synonyms:	2,6-DIISOPROPYLPHENOL
Definition date:	2000-08-29
Last modified:	2020-06-17
Identifier:	2,6-bis(1-methylethyl)phenol

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