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RUR

RUR
Name:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
Formula:	C34 H36 N4 O4 Ru
SMILES:	O=C(O)CCC1=C(C2=Cc7c(c(c6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n67)CCC(=O)O)C)C(=C8CC)C)C)CC)C
InChi:	InChI=1S/C34H38N4O4.Ru/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:	MESOPORPHYRIN IX CONTAINING RU
Definition date:	2010-03-23
Last modified:	2021-03-01
Identifier:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium

XYA

XYA
Name:	2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Formula:	C10 H13 N5 O4
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1
Synonyms:	9-BETA-D-XYLOFURANOSYL-ADENINE
Definition date:	2003-06-23
Last modified:	2021-03-01
Identifier:	9-beta-D-xylofuranosyl-9H-purin-6-amine

X6K

X6K
Name:	3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL
Formula:	C19 H16 N4 O3
SMILES:	n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
InChi:	InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
Synonyms:	PI-103
Definition date:	2010-02-17
Last modified:	2021-03-01
Identifier:	3-(4-morpholin-4-ylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol

XYB

XYB
Name:	4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
Formula:	C10 H18 O9
SMILES:	O(C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O
InChi:	InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
Synonyms:	xylobiose
Definition date:	2012-05-29
Last modified:	2021-03-01
Release date:	2016-08-31
Identifier:	4-O-beta-D-xylopyranosyl-beta-D-xylopyranose

TWO

TWO
Name:	3,4-dimethoxybenzoic acid
Formula:	C9 H10 O4
SMILES:	O=C(O)c1cc(OC)c(OC)cc1
InChi:	InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
Synonyms:	VERATRIC ACID
Definition date:	2012-04-09
Last modified:	2021-03-01
Release date:	2013-02-15
Identifier:	3,4-dimethoxybenzoic acid

P24

P24
Name:	1-(AMINOETHYL)AMINO-4-AMINOBUTANE
Formula:	C6 H17 N3
SMILES:	NCCCCNCCN
InChi:	InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2
Synonyms:	PA(24)
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-(2-aminoethyl)butane-1,4-diamine

ML4

ML4
Name:	4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
Formula:	C27 H26 N4 O2
SMILES:	O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2ccccc2c3ccccc3C)cc4
InChi:	InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
Synonyms:	(S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid
Definition date:	2009-05-31
Last modified:	2021-03-01
Identifier:	4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine

PGX

PGX
Name:	7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID
Formula:	C20 H32 O6
SMILES:	O=C(O)CCC/C=CCC2C1OOC(C1)C2/C=C/C(OO)CCCCC
InChi:	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
Synonyms:	PROSTAGLANDIN G2
Definition date:	1999-11-10
Last modified:	2021-03-01
Identifier:	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid

YC2

YC2
Name:	N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
Formula:	C19 H24 I N3 O8
SMILES:	O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
Synonyms:	(S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid
Definition date:	2008-06-05
Last modified:	2021-03-01
Identifier:	N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid

PH1

PH1
Name:	1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
Formula:	C43 H88 O2
SMILES:	O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)CC(OCCC(CCCC(CCCC(C)CCCC(C)C)C)C)C
InChi:	InChI=1S/C43H88O2/c1-35(2)18-12-20-37(5)22-14-24-39(7)26-16-28-41(9)30-32-44-34-43(11)45-33-31-42(10)29-17-27-40(8)25-15-23-38(6)21-13-19-36(3)4/h35-43H,12-34H2,1-11H3/t37-,38-,39-,40-,41-,42-,43+/m0/s1
Synonyms:	PHYTANYL MOIETY
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(3S,7S,11S,3'S,7'S,11'S)-1,1'-[(2R)-propane-1,2-diylbis(oxy)]bis(3,7,11,15-tetramethylhexadecane)

XYM

XYM
Name:	(2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid
Formula:	C5 H6 O5 S
SMILES:	OC(=O)CSC=C(O)C(O)=O
InChi:	InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-
Synonyms:	(2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
Definition date:	2010-02-05
Last modified:	2021-03-01
Identifier:	(Z)-3-(carboxymethylsulfanyl)-2-hydroxy-prop-2-enoic acid

XYN

XYN
Name:	3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid
Formula:	C5 H6 O5 S
SMILES:	OC(=O)CSCC(=O)C(O)=O
InChi:	InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Synonyms:	3-(carboxymethylthio)-2-oxopropanoic acid
Definition date:	2010-02-05
Last modified:	2021-03-01
Identifier:	3-(carboxymethylsulfanyl)-2-oxo-propanoic acid

P2E

P2E
Name:	(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid
Formula:	C20 H32 O5
SMILES:	O=C1CC(O)C(/C=C/C(O)CCCCC)C1CC=C/CCCC(=O)O
InChi:	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Synonyms:	Prostaglandin E2
Definition date:	2009-06-04
Last modified:	2021-03-01
Release date:	2014-07-23
Identifier:	(5Z,11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid

AI7

AI7
Name:	3-(heptyloxy)benzoic acid
Formula:	C14 H20 O3
SMILES:	O=C(O)c1cc(OCCCCCCC)ccc1
InChi:	InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
Synonyms:	3-heptyloxybenzoate
Definition date:	2006-12-07
Last modified:	2021-03-01
Identifier:	3-(heptyloxy)benzoic acid

NER

NER
Name:	(15E)-TETRACOS-15-ENOIC ACID
Formula:	C24 H46 O2
SMILES:	O=C(O)CCCCCCCCCCCCCC=C/CCCCCCCC
InChi:	InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-
Synonyms:	CIS-15-TETRACOSENOIC ACID
Definition date:	2005-11-16
Last modified:	2021-03-01
Identifier:	(15Z)-tetracos-15-enoic acid

WSK

WSK
Name:	(2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL
Formula:	C17 H18 Br2 N2 O
SMILES:	Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
InChi:	InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
Synonyms:	(S)-WISKOSTATIN
Definition date:	2004-06-01
Last modified:	2021-03-01
Identifier:	(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol

SP7

SP7
Name:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
Formula:	C10 H23 N3 O
SMILES:	O=C(NC(CCNCCCCN)C)C
InChi:	InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1
Synonyms:	S-N1-AcMeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide

SP8

SP8
Name:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
Formula:	C15 H25 N3 O
SMILES:	O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:	InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m0/s1
Synonyms:	S-Bz-MeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide

UC1

UC1
Name:	2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
Formula:	C17 H18 Cl N O2 S
SMILES:	S=C(Nc1ccc(Cl)c(OCC=C(/C)C)c1)c2c(occ2)C
InChi:	InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
Synonyms:	UC781
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

SP9

SP9
Name:	N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
Formula:	C15 H25 N3 O
SMILES:	O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:	InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m1/s1
Synonyms:	R-Bz-MeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide

MLO

MLO
Name:	5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
Formula:	C18 H18 O2
SMILES:	Oc2ccc(cc2c1c(O)ccc(c1)C/C=C)C/C=C
InChi:	InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
Synonyms:	magnolol
Definition date:	2011-03-23
Last modified:	2021-03-01
Identifier:	5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol

YCN

YCN
Name:	1,4,7,10-tetraazacyclododecane
Formula:	C8 H20 N4
SMILES:	C1CNCCNCCNCCN1
InChi:	InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
Synonyms:	Cyclen
Definition date:	2010-01-20
Last modified:	2021-03-01
Identifier:	3,6,9,12-tetrazacyclododecane

PHJ

PHJ
Name:	N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE
Formula:	C7 H8 N2 O2
SMILES:	O=C(ON)Nc1ccccc1
InChi:	InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
Synonyms:	N-[(AMINOOXY)CARBONYL]ANILINE
Definition date:	2003-10-27
Last modified:	2021-03-01
Identifier:	N-[(aminooxy)carbonyl]aniline

TXF

TXF
Name:	(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL
Formula:	C27 H31 N O3
SMILES:	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(c3ccccc3)CCCO)CCN(C)C
InChi:	InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
Synonyms:	GSK5182
Definition date:	2005-11-16
Last modified:	2021-03-01
Identifier:	4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol

P2S

P2S
Name:	(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID
Formula:	C9 H19 N2 O8 P S
SMILES:	O=P(N=S(=O)(CC(C(=O)O)CC)CCC(C(=O)O)N)(O)O
InChi:	InChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1
Synonyms:	N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID
Definition date:	2004-02-13
Last modified:	2021-03-01
Identifier:	(2S)-2-amino-4-{S-[(2S)-2-carboxybutyl]-N-phosphonosulfonimidoyl}butanoic acid

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