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9NY

9NY
Name:	Hexacosanoyl-CoA
Formula:	C47 H86 N7 O17 P3 S
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
Synonyms:	C26:0 Coenzyme A
Definition date:	2023-04-14
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate

LWX

LWX
Name:	6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
Formula:	C30 H33 Br N6 O2
SMILES:	CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:	InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
Definition date:	2022-12-16
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

LXO

LXO
Name:	4-(pyridin-4-ylamino)butanoic acid
Formula:	C9 H12 N2 O2
SMILES:	OC(=O)CCCNc1ccncc1
InChi:	InChI=1S/C9H12N2O2/c12-9(13)2-1-5-11-8-3-6-10-7-4-8/h3-4,6-7H,1-2,5H2,(H,10,11)(H,12,13)
Definition date:	2022-12-16
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	4-(pyridin-4-ylamino)butanoic acid

MWF

MWF
Name:	(2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
Formula:	C18 H19 F2 N5 O4
SMILES:	C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
InChi:	InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1
Synonyms:	Inavolisib
Definition date:	2022-08-08
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

MWU

MWU
Name:	~{N}-pyridin-2-ylprop-2-enamide
Formula:	C8 H8 N2 O
SMILES:	C=CC(=O)Nc1ccccn1
InChi:	InChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11)
Definition date:	2023-01-05
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-pyridin-2-ylprop-2-enamide

7TG

7TG
Name:	[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
Formula:	C20 H31 N2 O6 P
SMILES:	CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
InChi:	InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
Definition date:	2021-10-25
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	[(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate

N6N

N6N
Name:	3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
Formula:	C8 H6 Br N3 S
SMILES:	Brc1cccc(c1)C2=NNC(=S)N2
InChi:	InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione

N7C

N7C
Name:	~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
Formula:	C11 H11 N3 O
SMILES:	Cn1cnc2c(NC(=O)C=C)cccc12
InChi:	InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide

N86

N86
Name:	~{N}-quinolin-7-ylprop-2-enamide
Formula:	C12 H10 N2 O
SMILES:	C=CC(=O)Nc1ccc2cccnc2c1
InChi:	InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-quinolin-7-ylprop-2-enamide

N8O

N8O
Name:	~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
Formula:	C12 H15 N5 O
SMILES:	CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
InChi:	InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide

N99

N99
Name:	~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
Formula:	C10 H9 N3 O
SMILES:	C=CC(=O)Nc1cc2ccccn2n1
InChi:	InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide

N9L

N9L
Name:	~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
Formula:	C14 H12 N2 O
SMILES:	C=CC(=O)Nc1cc(ccn1)c2ccccc2
InChi:	InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-(4-phenylpyridin-2-yl)prop-2-enamide

N9R

N9R
Name:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:	C16 H14 N4 O
SMILES:	Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:	InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide

O7I

O7I
Name:	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
Formula:	C22 H22 N2 O3
SMILES:	O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC
InChi:	InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
Definition date:	2023-08-17
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

B3F

B3F
Name:	~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:	C20 H26 N2 O2
SMILES:	CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1
InChi:	InChI=1S/C20H26N2O2/c1-3-5-8-14-24-17-11-9-10-16(15-17)21-18-12-6-7-13-19(18)22-20(23)4-2/h6-7,9-13,15,21H,3-5,8,14H2,1-2H3,(H,22,23)
Definition date:	2023-07-17
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide

F3Y

F3Y
Name:	~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:	C20 H26 N2 O2
SMILES:	CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1
InChi:	InChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23)
Definition date:	2023-07-18
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide

I2G

I2G
Name:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
Formula:	C12 H20 O2
SMILES:	CCCC[CH](C)C=C(C)C=CC(O)=O
InChi:	InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
Definition date:	2022-05-31
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid

I5L

I5L
Name:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
Formula:	C18 H14 O3
SMILES:	CC(C=O)=CC=Cc1cccc2c1oc3ccc(O)cc23
InChi:	InChI=1S/C18H14O3/c1-12(11-19)4-2-5-13-6-3-7-15-16-10-14(20)8-9-17(16)21-18(13)15/h2-11,20H,1H3/b5-2-,12-4-
Definition date:	2022-06-10
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal

ZXN

ZXN
Name:	[6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C14 H16 N3 O5 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)c1O
InChi:	InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-16-17-12-5-3-2-4-6-12)11(7-15-10)9-22-23(19,20)21/h2-8,17-18H,9H2,1H3,(H2,19,20,21)/b16-8+
Definition date:	2023-07-10
Last modified:	2023-12-06
Release date:	2023-10-25
Identifier:	[6-methyl-5-oxidanyl-4-[(~{E})-(phenylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate

WRE

WRE
Name:	2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
Formula:	C18 H22 F3 N7 O
SMILES:	O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)F)N1CCNCC1
InChi:	InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
Definition date:	2023-10-10
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

WRK

WRK
Name:	[2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
Formula:	C43 H41 Fe N4 O5
SMILES:	O=C(O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(=O)Cc1ccccc1)N7[Fe](n43)N5=6
InChi:	InChI=1S/C43H42N4O5.Fe/c1-7-30-24(3)34-19-35-26(5)32(14-16-42(49)50)39(46-35)22-41-33(15-17-43(51)52)27(6)40(47(41)23-29(48)18-28-12-10-9-11-13-28)21-38-31(8-2)25(4)36(45-38)20-37(30)44-34
Definition date:	2022-10-27
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	[2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(1+)

VSZ

VSZ
Name:	Cystargolide A (bound)
Formula:	C18 H32 N2 O6
SMILES:	CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O
InChi:	InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1
Synonyms:	(2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid
Definition date:	2023-03-31
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid

WRW

WRW
Name:	4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Formula:	C27 H18 O6
SMILES:	OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O
InChi:	InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
Synonyms:	1,3,5-Tris(4-carboxyphenyl)benzene
Definition date:	2023-10-16
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

Y4I

Y4I
Name:	1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
Formula:	C19 H26 N5 O10 P S
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O[CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1
Definition date:	2023-11-20
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Y4T

Y4T
Name:	(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol
Formula:	C18 H18 O2
SMILES:	Oc1ccc(cc1CC=C)c1cc(CC=C)ccc1O
InChi:	InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
Synonyms:	Honokiol
Definition date:	2023-11-20
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol

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