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SAK

SAK
Name:	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
Formula:	C16 H14 O5
SMILES:	O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O
InChi:	InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Synonyms:	sakuranetin
Definition date:	2008-05-12
Last modified:	2020-06-17
Identifier:	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one

O8M

O8M
Name:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
Formula:	C14 H21 N7 O4
SMILES:	O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
InChi:	InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
Synonyms:	5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
Definition date:	2008-07-31
Last modified:	2020-06-17
Identifier:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide

YPG

YPG
Name:	[3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid
Formula:	C14 H22 N6 O10 P2
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
InChi:	InChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10+/m1/s1
Synonyms:	[3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
Definition date:	2016-01-12
Last modified:	2020-06-17
Release date:	2017-01-18
Identifier:	[3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-yl]-3-oxidanylidene-propyl]phosphonic acid

SP5

SP5
Name:	N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide
Formula:	C12 H28 N4 O
SMILES:	O=C(NCCCNCCCCNCCCN)C
InChi:	InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
Synonyms:	N1-AcSpermine
Definition date:	2008-03-31
Last modified:	2020-06-17
Identifier:	N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide

NEU

NEU
Name:	L-NEOPTERIN
Formula:	C9 H11 N5 O4
SMILES:	O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
InChi:	InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
Synonyms:	2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE
Definition date:	2004-08-20
Last modified:	2020-06-17
Identifier:	2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one

P2O

P2O
Name:	3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE
Formula:	C6 H7 N O2
SMILES:	O=C1OCCN1CC#C
InChi:	InChI=1S/C6H7NO2/c1-2-3-7-4-5-9-6(7)8/h1H,3-5H2
Synonyms:	1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE
Definition date:	2006-07-26
Last modified:	2020-06-17
Identifier:	3-prop-2-yn-1-yl-1,3-oxazolidin-2-one

RVI

RVI
Name:	(2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide
Formula:	C29 H37 N3 O
SMILES:	O=C(NCC1CCCCC1)C(CCC)Cc2cc3cc(ccc3nc2N)c4ccccc4C
InChi:	InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
Synonyms:	2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
Definition date:	2011-05-10
Last modified:	2020-06-17
Identifier:	(2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide

WDL

WDL
Name:	1,3,5-triazine-2,4,6-triol
Formula:	C3 H3 N3 O3
SMILES:	Oc1nc(O)nc(O)n1
InChi:	InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Synonyms:	Cyanuric Acid
Definition date:	2012-12-19
Last modified:	2020-06-17
Release date:	2013-05-22
Identifier:	1,3,5-triazine-2,4,6-triol

P2P

P2P
Name:	N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE
Formula:	C10 H13 N4 O8 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1nc(O)ncc12)C(O)C3O
InChi:	InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1
Synonyms:	PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOIMIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
Definition date:	2001-07-10
Last modified:	2020-06-17
Identifier:	7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-ol

SAS

SAS
Name:	2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
Formula:	C18 H14 N4 O5 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
InChi:	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
Synonyms:	SULFASALAZINE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid

NF
Name:	N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
Formula:	C31 H30 N4 O4
SMILES:	O=C3c1c2c(ccc1)cccc2C(=O)N3CC[NH2+]CCC[NH2+]CCN6C(=O)c5cccc4cccc(c45)C6=O
InChi:	InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2/p+2
Synonyms:	LU-79553
Definition date:	1999-09-02
Last modified:	2020-06-17
Identifier:	N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium

SPB

SPB
Name:	4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
Formula:	C19 H19 N O3
SMILES:	O=C(Nc1ccc(cc1)C=Cc2ccccc2)CCCC(=O)O
InChi:	InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
Synonyms:	5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID
Definition date:	2000-09-20
Last modified:	2020-06-17
Identifier:	5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid

SAU

SAU
Name:	13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
Formula:	C20 H14 N O4
SMILES:	O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C
InChi:	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Synonyms:	Sanguinarine
Definition date:	2010-07-25
Last modified:	2020-06-17
Identifier:	13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium

TXC

TXC
Name:	2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate
Formula:	C13 H20 N6 O4
SMILES:	O=C2NC(=Nc1c2ncn1COCCOC(=O)C(N)C(C)C)N
InChi:	InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
Synonyms:	Valacyclovir
Definition date:	2012-04-18
Last modified:	2020-06-17
Identifier:	2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate

NTE

NTE
Name:	[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipro panoato(2-)]iron
Formula:	C34 H31 Fe N5 O6
SMILES:	N45[Fe]26n1c8c(c(c1C=C3N2=C(C(=C3C)C=C[N+]([O-])=O)C=C4C(=C(C5=CC7=N6C(C(=C7C)CCC(=O)O)=C8)C=C)C)C)CCC(O)=O
InChi:	InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)27-15-30-24(11-12-39(44)45)20(5)26(36-30)13-25-18(3)22(7-9-33(40)41)31(37-25)16-32-23(8-10-34(42)43)19(4)28(38-32)14-29(21)35-27
Synonyms:	Nitriheme
Definition date:	2011-03-02
Last modified:	2020-06-17
Identifier:	{3,3'-[7-ethenyl-3,8,13,17-tetramethyl-12-(2-nitroethenyl)porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron

TXE

TXE
Name:	[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
Formula:	C21 H31 N7 O14 P2
SMILES:	NC(=O)[CH]1CC=CN(C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3,7-11,13-16,20-21,29-32H,2,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Synonyms:	1,2,3,4-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
Definition date:	2013-10-31
Last modified:	2020-06-17
Release date:	2014-10-29
Identifier:	[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

X7E

X7E
Name:	(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE
Formula:	C19 H18 F2 N2 O2 S
SMILES:	S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F)c3
InChi:	InChI=1S/C19H18F2N2O2S/c1-10-16(18(25)12-6-7-14(20)15(21)9-12)17(22-19(26)23(10)2)11-4-3-5-13(24)8-11/h3-9,17-18,24-25H,1-2H3,(H,22,26)/t17-,18+/m1/s1
Synonyms:	(R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
Definition date:	2010-02-26
Last modified:	2020-06-17
Identifier:	(4R)-5-[(S)-(3,4-difluorophenyl)(hydroxy)methyl]-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2(1H)-thione

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

SAZ

SAZ
Name:	(1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM
Formula:	C14 H26 N
SMILES:	C1=C(C)CCC([NH+](C)CCC=C(/C)C)C1
InChi:	InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
Synonyms:	(4S)-7-AZABISABOLENE
Definition date:	2005-03-04
Last modified:	2020-06-17
Identifier:	(1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium

TIY

TIY
Name:	2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
Formula:	C11 H8 O5
SMILES:	O=C2c1c(O)c(O)c(O)cc1C=CC=C2O
InChi:	InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Synonyms:	Purpurogallin
Definition date:	2011-08-30
Last modified:	2020-06-17
Identifier:	2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

UC2

UC2
Name:	N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE
Formula:	C17 H19 Cl N2 O2 S
SMILES:	S=C(Nc1cc(C=NOC(C)(C)C)c(Cl)cc1)c2c(occ2)C
InChi:	InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
Synonyms:	UC10
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

T4F

T4F
Name:	(2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
Formula:	C25 H46 N4 O5 S
SMILES:	CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O
InChi:	InChI=1S/C25H46N4O5S/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21+,25+/m1/s1
Synonyms:	tafCPB
Definition date:	2016-09-28
Last modified:	2020-06-17
Release date:	2016-10-26
Identifier:	(2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid

UC3

UC3
Name:	1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE
Formula:	C14 H18 Cl N O3 S
SMILES:	O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C
InChi:	InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
Synonyms:	UC38
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	1-methylethyl 2-chloro-5-{[(1-methylethoxy)carbonothioyl]amino}benzoate

P2Z

P2Z
Name:	Promazine
Formula:	C17 H20 N2 S
SMILES:	S2c1ccccc1N(c3c2cccc3)CCCN(C)C
InChi:	InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
Synonyms:	N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine
Definition date:	2013-08-23
Last modified:	2020-06-17
Release date:	2014-01-22
Identifier:	N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine

UC4

UC4
Name:	1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
Formula:	C16 H18 Cl N O4 S
SMILES:	O=C(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2
InChi:	InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
Synonyms:	UC84
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	1-methylethyl 2-chloro-5-{[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonyl]amino}benzoate

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