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I88

I88
Name:	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Formula:	C23 H37 N3 O7
SMILES:	COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO
InChi:	InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-07-27
Identifier:	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

I8N

I8N
Name:	6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
Formula:	C19 H21 N O3 S
SMILES:	COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
InChi:	InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3
Definition date:	2022-02-24
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

I8R

I8R
Name:	2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
Formula:	C19 H21 N O5 S
SMILES:	COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
InChi:	InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3
Definition date:	2022-02-24
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol

I9O

I9O
Name:	5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
Formula:	C14 H14 F3 N3
SMILES:	FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
InChi:	InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
Definition date:	2022-03-03
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

I9X

I9X
Name:	alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate
Formula:	C5 H10 O10 P2
SMILES:	O[CH]1[CH](CO[P](O)(O)=O)O[CH]2O[P](O)(=O)O[CH]12
InChi:	InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1
Synonyms:	[(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
Definition date:	2022-03-03
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate

IAF

IAF
Name:	2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine
Formula:	C11 H12 Br F N2
SMILES:	Cc1[nH]c2c(F)cc(Br)cc2c1CCN
InChi:	InChI=1S/C11H12BrFN2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3
Definition date:	2022-03-03
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	2-(5-bromanyl-7-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamine

IB5

IB5
Name:	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
Formula:	C18 H24 N4 O3 S
SMILES:	CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
InChi:	InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)
Definition date:	2022-03-08
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide

IC5

IC5
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C11 H18 N5 O11 P2
SMILES:	Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2022-03-09
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

ID0

ID0
Name:	N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
Formula:	C9 H13 N3 O
SMILES:	CNC(=O)c1n[nH]c2CCCCc12
InChi:	InChI=1S/C9H13N3O/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8/h2-5H2,1H3,(H,10,13)(H,11,12)
Definition date:	2022-03-10
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	~{N}-methyl-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide

IDW

IDW
Name:	~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
Formula:	C20 H20 N8 O S
SMILES:	Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
InChi:	InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
Definition date:	2022-03-11
Last modified:	2022-08-22
Release date:	2022-08-17
Identifier:	~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

IF3

IF3
Name:	~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
Formula:	C8 H12 N6
SMILES:	CNc1nc(NC)c2ncn(C)c2n1
InChi:	InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)
Definition date:	2022-03-16
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	~{N}2,~{N}6,9-trimethylpurine-2,6-diamine

IFZ

IFZ
Name:	3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C6 H6 Br N5
SMILES:	CNc1ncnc2c(Br)[nH]nc12
InChi:	InChI=1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)
Definition date:	2022-03-18
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

IGJ

IGJ
Name:	9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
Formula:	C20 H20 F N7 O
SMILES:	CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13
InChi:	InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
Definition date:	2022-03-18
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

IGT

IGT
Name:	5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H9 N3 O2
SMILES:	CN1C(=O)NC(=C(N)C1=O)C
InChi:	InChI=1S/C6H9N3O2/c1-3-4(7)5(10)9(2)6(11)8-3/h7H2,1-2H3,(H,8,11)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	5-azanyl-3,6-dimethyl-1~{H}-pyrimidine-2,4-dione

IGX

IGX
Name:	6-methoxy-1H-pyrimidine-2,4-dione
Formula:	C5 H6 N2 O3
SMILES:	COC1=CC(=O)NC(=O)N1
InChi:	InChI=1S/C5H6N2O3/c1-10-4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	6-methoxy-1~{H}-pyrimidine-2,4-dione

IHF

IHF
Name:	5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H9 N3 O2
SMILES:	CCC1=C(N)C(=O)NC(=O)N1
InChi:	InChI=1S/C6H9N3O2/c1-2-3-4(7)5(10)9-6(11)8-3/h2,7H2,1H3,(H2,8,9,10,11)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	5-azanyl-6-ethyl-1~{H}-pyrimidine-2,4-dione

IHR

IHR
Name:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C9 H11 N5
SMILES:	Cc1[nH]nc2c(NC3CC3)ncnc12
InChi:	InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

ZBX

ZBX
Name:	methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
Formula:	C23 H22 O8
SMILES:	CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
InChi:	InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
Definition date:	2012-12-17
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

T4U

T4U
Name:	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Formula:	C11 H14 Cl N
SMILES:	Clc1cc2c(CCNCC2C)cc1
InChi:	InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
Synonyms:	Lorcaserin
Definition date:	2022-07-18
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

TLI

TLI
Name:	triptolide
Formula:	C20 H24 O6
SMILES:	CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
InChi:	InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Synonyms:	(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
Definition date:	2021-05-26
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one

7SC

7SC
Name:	N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C21 H19 Cl N6 O2
SMILES:	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCCc1ccccc1
InChi:	InChI=1S/C21H19ClN6O2/c22-16-12-23-9-7-17(16)25-18(29)13-28-11-8-15-19(28)26-21(27-20(15)30)24-10-6-14-4-2-1-3-5-14/h1-5,7-9,11-12H,6,10,13H2,(H,23,25,29)(H2,24,26,27,30)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SH

7SH
Name:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C27 H19 Cl N8 O3
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4ccc(O)c(C#N)c4)c3C2=O)cn1
InChi:	InChI=1S/C27H19ClN8O3/c1-34-13-17(11-32-34)3-2-8-35-16-31-26-25(27(35)39)20(18-4-5-23(37)19(9-18)10-29)14-36(26)15-24(38)33-22-6-7-30-12-21(22)28/h4-7,9,11-14,16,37H,8,15H2,1H3,(H,30,33,38)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SO

7SO
Name:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C27 H19 Cl N8 O2
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4cccc(C#N)c4)c3C2=O)cn1
InChi:	InChI=1S/C27H19ClN8O2/c1-34-14-19(12-32-34)5-3-9-35-17-31-26-25(27(35)38)21(20-6-2-4-18(10-20)11-29)15-36(26)16-24(37)33-23-7-8-30-13-22(23)28/h2,4,6-8,10,12-15,17H,9,16H2,1H3,(H,30,33,37)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7ST

7ST
Name:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C32 H28 Cl N9 O4
SMILES:	N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c12
InChi:	InChI=1S/C32H28ClN9O4/c1-20-10-22(11-23(13-34)30(20)44)24-17-42(18-28(43)38-26-12-27(35-15-25(26)33)40-6-8-46-9-7-40)31-29(24)32(45)41(19-36-31)5-3-4-21-14-37-39(2)16-21/h10-12,14-17,19,44H,5-9,18H2,1-2H3,(H,35,38,43)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SZ

7SZ
Name:	N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C33 H31 Cl N10 O3
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)c(C)c4)c3C2=O)cn1
InChi:	InChI=1S/C33H31ClN10O3/c1-21-11-23(12-24(14-35)31(21)46)25-18-44(32-30(25)33(47)43(20-37-32)6-4-5-22-15-38-41(3)17-22)19-29(45)39-27-13-28(36-16-26(27)34)42-9-7-40(2)8-10-42/h11-13,15-18,20,46H,6-10,19H2,1-3H3,(H,36,39,45)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

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數據於2024-10-09公開中

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