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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

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

WB9

WB9
Name:	4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
Formula:	C26 H41 Br N O4
SMILES:	COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC
InChi:	InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1
Definition date:	2023-09-22
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

WSL

WSL
Name:	(2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
Formula:	C15 H14 Cl F N6 O2
SMILES:	N[CH](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2
InChi:	InChI=1S/C15H14ClFN6O2/c16-10-5-13(17)15(19-6-10)25-12-3-1-9(2-4-12)14-20-22-23(21-14)7-11(18)8-24/h1-6,11,24H,7-8,18H2/t11-/m0/s1
Definition date:	2023-10-11
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(2~{S})-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol

U7F

U7F
Name:	[(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
Formula:	C13 H17 F3 N O4 P
SMILES:	CC(C)C[CH](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O
InChi:	InChI=1S/C13H17F3NO4P/c1-8(2)7-11(22(19,20)21)12(18)17-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m1/s1
Definition date:	2023-01-27
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	[(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid

WU0

WU0
Name:	4-[3-(4-carboxyphenyl)phenyl]benzoic acid
Formula:	C20 H14 O4
SMILES:	OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C20H14O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h1-12H,(H,21,22)(H,23,24)
Synonyms:	[1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
Definition date:	2023-10-16
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	4-[3-(4-carboxyphenyl)phenyl]benzoic acid

J7L

J7L
Name:	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
Formula:	C15 H15 Cl N6 O
SMILES:	CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1
InChi:	InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)
Definition date:	2023-08-07
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide

WEE

WEE
Name:	(2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
Formula:	C15 H14 Cl F N6 O2
SMILES:	N[CH](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2
InChi:	InChI=1S/C15H14ClFN6O2/c16-10-5-13(17)15(19-6-10)25-12-3-1-9(2-4-12)14-20-22-23(21-14)7-11(18)8-24/h1-6,11,24H,7-8,18H2/t11-/m1/s1
Definition date:	2023-10-04
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(2~{R})-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol

Y8O

Y8O
Name:	(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F2 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1
Definition date:	2023-01-12
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

ZTA

ZTA
Name:	(7M)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
Formula:	C15 H10 O3
SMILES:	O=Cc1c2cc(ccc2ccc1O)c1ccco1
InChi:	InChI=1S/C15H10O3/c16-9-13-12-8-11(15-2-1-7-18-15)4-3-10(12)5-6-14(13)17/h1-9,17H
Definition date:	2023-07-03
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(7M)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde

XT9

XT9
Name:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
Formula:	C19 H26 N2 O3
SMILES:	Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
InChi:	InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
Definition date:	2022-12-07
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol

WYL

WYL
Name:	(2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C50 H62 N14 O6 S2
SMILES:	CC(C)[CH](n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(cc8)c9scnc9C
InChi:	InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1
Definition date:	2023-10-17
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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數據於2024-09-11公開中

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