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P5M

P5M
Name:	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
Formula:	C16 H13 O7
SMILES:	Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
InChi:	InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
Synonyms:	Petunidin
Definition date:	2014-10-15
Last modified:	2020-06-17
Release date:	2015-01-21
Identifier:	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium

W03

W03
Name:	2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL
Formula:	C19 H22 N2 O3
SMILES:	o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
InChi:	InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
Synonyms:	WIN65099
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole

TLO

TLO
Name:	5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
Formula:	C16 H20 N2 O11 P2
SMILES:	O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
InChi:	InChI=1S/C16H20N2O11P2/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(27-14)9-26-30(22,23)29-31(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,22,23)(H,24,25)(H,17,20,21)/t12-,13+,14+/m0/s1
Synonyms:	thymidine diphosphate phenol
Definition date:	2010-10-29
Last modified:	2020-06-17
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine

U06

U06
Name:	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid
Formula:	C23 H22 N4 O3
SMILES:	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)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)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid
Definition date:	2016-01-07
Last modified:	2020-06-17
Release date:	2016-08-23
Identifier:	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid

T75

T75
Name:	TAK-715
Formula:	C24 H21 N3 O S
SMILES:	O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C)CC)c4
InChi:	InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
Synonyms:	N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRIDIN-2-YL}BENZAMIDE
Definition date:	2011-06-28
Last modified:	2020-06-17
Identifier:	N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide

XAD

XAD
Name:	9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE
Formula:	C11 H16 N5 O6 P
SMILES:	O=P(O)(O)OCC3OC(n1cnc2c(ncnc12)N)CCC3O
InChi:	InChI=1S/C11H16N5O6P/c12-10-9-11(14-4-13-10)16(5-15-9)8-2-1-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1
Synonyms:	2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
Definition date:	2006-06-20
Last modified:	2020-06-17
Identifier:	9-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-9H-purin-6-amine

3FP

3FP
Name:	(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Formula:	C22 H23 F4 N5 O2
SMILES:	FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
InChi:	InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
Synonyms:	1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Definition date:	2002-06-11
Last modified:	2020-06-17
Identifier:	(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol

RYN

RYN
Name:	N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Formula:	C9 H17 N5 S
SMILES:	S(c1nc(nc(n1)NC(C)C)NCC)C
InChi:	InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
Synonyms:	Ametryn
Definition date:	2010-03-05
Last modified:	2020-06-17
Identifier:	N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine

YSV

YSV
Name:	(1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol
Formula:	C27 H44 O3
SMILES:	OC(C)(C)CCCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22-,23+,24-,25-,27-/m1/s1
Synonyms:	2-methylidene-19-nor-1alpha,25-dihydroxyvitamin D3
Definition date:	2016-03-30
Last modified:	2020-06-17
Release date:	2016-12-07
Identifier:	(1R,3R,7E,17beta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

NWD

NWD
Name:	3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
Formula:	C7 H8 N4 O6
SMILES:	O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O
InChi:	InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1
Synonyms:	nitrowillardiine
Definition date:	2011-05-05
Last modified:	2020-06-17
Identifier:	3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine

NHY

NHY
Name:	N-HYDROXYUREA
Formula:	C H4 N2 O2
SMILES:	O=C(N)NO
InChi:	InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
Synonyms:	1-HYDROXYUREA
Definition date:	2006-03-22
Last modified:	2020-06-17
Identifier:	1-hydroxyurea

PYV

PYV
Name:	4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
Formula:	C16 H13 Br N2 O2 S
SMILES:	Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
InChi:	InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
Synonyms:	Pyrabactin
Definition date:	2010-06-09
Last modified:	2020-06-17
Identifier:	4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide

3FR

3FR
Name:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Formula:	C28 H24 Cl N5 O
SMILES:	O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
InChi:	InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
Synonyms:	3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
Definition date:	2008-06-16
Last modified:	2020-06-17
Identifier:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide

NWH

NWH
Name:	N-[(2S)-heptan-2-yl]formamide
Formula:	C8 H17 N O
SMILES:	CCCCCC(C)NC=O
InChi:	InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1
Synonyms:	(S)-N-1-methylhexylformamide
Definition date:	2017-05-02
Last modified:	2020-06-17
Release date:	2017-05-10
Identifier:	N-[(2S)-heptan-2-yl]formamide

SSD

SSD
Name:	1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
Formula:	C9 H18 O9 S2
SMILES:	[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1
InChi:	InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,19+/m0/s1
Synonyms:	DIASTEREOMER OF SALACINOL
Definition date:	2004-06-22
Last modified:	2020-06-17
Identifier:	({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)

SDT

SDT
Name:	3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
Formula:	C19 H24 O4
SMILES:	O=C3C(CCc1c(ccc(O)c1O)C)C2C(C(=O)CC2)(CC3)C
InChi:	InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
Synonyms:	3,4-dhsa
Definition date:	2008-02-14
Last modified:	2020-06-17
Identifier:	3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

TLZ

TLZ
Name:	D-altritol
Formula:	C6 H14 O6
SMILES:	OC(C(O)CO)C(O)C(O)CO
InChi:	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
Synonyms:	D-talitol
Definition date:	2014-12-15
Last modified:	2020-06-17
Release date:	2014-12-24
Identifier:	D-altritol

UF2

UF2
Name:	1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H12 F N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O
InChi:	InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
Synonyms:	2'-fluoro-2'-deoxyuridine
Definition date:	2011-11-04
Last modified:	2020-06-17
Identifier:	1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

Y28

Y28
Name:	O-benzyl-N-(carboxycarbonyl)-D-tyrosine
Formula:	C18 H17 N O6
SMILES:	O=C(O)C(=O)NC(C(=O)O)Cc2ccc(OCc1ccccc1)cc2
InChi:	InChI=1S/C18H17NO6/c20-16(18(23)24)19-15(17(21)22)10-12-6-8-14(9-7-12)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1
Synonyms:	(2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
Definition date:	2009-10-23
Last modified:	2020-06-17
Identifier:	O-benzyl-N-(carboxycarbonyl)-D-tyrosine

YT5

YT5
Name:	Moiramide B
Formula:	C25 H31 N3 O5
SMILES:	CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2
InChi:	InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1
Synonyms:	(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide
Definition date:	2016-06-09
Last modified:	2020-06-17
Release date:	2016-08-10
Identifier:	(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide

SSI

SSI
Name:	[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
Formula:	C11 H17 N4 O5 P
SMILES:	O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO
InChi:	InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
Synonyms:	S-SerMe-ImmH phosphonate
Definition date:	2010-09-27
Last modified:	2020-06-17
Identifier:	[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid

YG
Name:	WYBUTOSINE
Formula:	C21 H29 N6 O12 P
SMILES:	O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)C
InChi:	InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12-,14-,15-,18-/m1/s1
Synonyms:	Y-BASE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	7-{(3R)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one

3G0

3G0
Name:	tetracyanoplatinate(II)
Formula:	C4 N4 Pt
SMILES:	N#C[Pt-2](C#N)(C#N)C#N
InChi:	InChI=1S/4CN.Pt/c4*1-2
Synonyms:	[Pt(CN)4]2-
Definition date:	2014-08-12
Last modified:	2020-06-17
Release date:	2019-07-10
Identifier:	tetrakis(cyano-kappaC)platinate(2-)

NIA

NIA
Name:	((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:	C8 H13 N4 O9 P
SMILES:	[O-][N+](=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,8-/m1/s1
Synonyms:	4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
Definition date:	2005-09-07
Last modified:	2020-06-17
Identifier:	4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine

XAT

XAT
Name:	(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
Formula:	C40 H56 O4
SMILES:	OC1CC(C)(C)C2(OC2(C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C
InChi:	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
Synonyms:	VIOLAXANTHIN
Definition date:	2003-12-22
Last modified:	2020-06-17
Identifier:	(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol

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