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L7I

L7I
Name:	5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine
Formula:	C14 H15 F N4 O2 S
SMILES:	O=S(C)(=O)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
InChi:	InChI=1S/C14H15FN4O2S/c1-22(20,21)19-7-10(8-19)13-12(6-17-14(16)18-13)9-2-4-11(15)5-3-9/h2-6,10H,7-8H2,1H3,(H2,16,17,18)
Definition date:	2022-02-28
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine

L7R

L7R
Name:	3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
Formula:	C15 H18 F N5 O2 S
SMILES:	O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
InChi:	InChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19)
Definition date:	2022-02-28
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide

L7W

L7W
Name:	(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
Formula:	C18 H18 F N3 O3
SMILES:	O=C(Nc1ccccn1)C1CCN(C1)C(=O)COc1ccccc1F
InChi:	InChI=1S/C18H18FN3O3/c19-14-5-1-2-6-15(14)25-12-17(23)22-10-8-13(11-22)18(24)21-16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2,(H,20,21,24)/t13-/m0/s1
Definition date:	2022-02-28
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide

9I6

9I6
Name:	(2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
Formula:	C32 H33 Br Cl N5 O4
SMILES:	C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
InChi:	InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1
Definition date:	2022-01-18
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide

9I9

9I9
Name:	(2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
Formula:	C30 H28 Cl2 F3 N5 O4
SMILES:	C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
InChi:	InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1
Definition date:	2022-01-18
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide

9IC

9IC
Name:	(2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
Formula:	C29 H29 Br Cl N5 O4
SMILES:	C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4
InChi:	InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1
Definition date:	2022-01-18
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide

M4U

M4U
Name:	(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C28 H28 F3 N5 O3
SMILES:	FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
InChi:	InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3
Definition date:	2022-03-14
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one

1V7

1V7
Name:	2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide
Formula:	C37 H39 Br N4 O6
SMILES:	CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
InChi:	InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1
Definition date:	2022-01-24
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide

7Q2

7Q2
Name:	(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
Formula:	C21 H32 N2 O3
SMILES:	C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
InChi:	InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1
Synonyms:	Istaroxime
Definition date:	2022-02-24
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

44H

44H
Name:	D-Mannitol-1-phosphate
Formula:	C6 H15 O9 P
SMILES:	O=P(OCC(O)C(O)C(O)C(O)CO)(O)O
InChi:	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
Synonyms:	1-O-phosphono-D-mannitol
Definition date:	2015-02-11
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	1-O-phosphono-D-mannitol

47F

47F
Name:	N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
Formula:	C17 H15 N3 O S
SMILES:	CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1
InChi:	InChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)
Definition date:	2021-07-08
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide

0WQ

0WQ
Name:	Z-2-(3-bromophenyl) propanal oxime
Formula:	C9 H10 Br N O
SMILES:	C[CH](C=NO)c1cccc(Br)c1
InChi:	InChI=1S/C9H10BrNO/c1-7(6-11-12)8-3-2-4-9(10)5-8/h2-7,12H,1H3/b11-6-/t7-/m0/s1
Definition date:	2021-06-16
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(~{N}~{Z})-~{N}-[(2~{R})-2-(3-bromophenyl)propylidene]hydroxylamine

PW9

PW9
Name:	Trilacunary Keggin
Formula:	O34 P W9
SMILES:	[O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79
InChi:	InChI=1S/O4P.30O.9W/c1-5(2,3)4
Definition date:	2021-06-14
Last modified:	2022-04-22
Release date:	2022-04-27

BJR

BJR
Name:	(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
Formula:	C42 H85 N O8 P
SMILES:	O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O
InChi:	InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
Definition date:	2019-02-07
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium

8DW

8DW
Name:	5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C22 H19 F N4 O5 S
SMILES:	COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
Definition date:	2021-12-09
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridine

8IW

8IW
Name:	5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
Formula:	C23 H20 N4 O4
SMILES:	COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26)
Definition date:	2021-12-17
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

E58

E58
Name:	(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate
Formula:	C14 H11 N O8
SMILES:	COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1
InChi:	InChI=1S/C14H11NO8/c1-20-11-7-8(13(16)21-2)3-4-9(11)23-14(17)10-5-6-12(22-10)15(18)19/h3-7H,1-2H3
Definition date:	2022-04-18
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate

E6I

E6I
Name:	ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
Formula:	C7 H6 Br N O5
SMILES:	CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
InChi:	InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3
Definition date:	2022-04-18
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	ethyl 4-bromanyl-5-nitro-furan-2-carboxylate

E81

E81
Name:	[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
Formula:	C12 H9 N O5 S
SMILES:	OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
InChi:	InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2
Definition date:	2022-04-19
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate

6QI

6QI
Name:	[(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
Formula:	C26 H31 N3 O3
SMILES:	COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45
InChi:	InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1
Definition date:	2021-09-27
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	[(6~{R})-6-(1~{H}-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

6TI

6TI
Name:	(2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C25 H28 N4 O3
SMILES:	COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
InChi:	InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1
Definition date:	2021-09-27
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

6YI

6YI
Name:	(4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide
Formula:	C24 H26 N4 O5 S
SMILES:	COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45
InChi:	InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
Definition date:	2021-09-27
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide

E9B

E9B
Name:	S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
Formula:	C15 H9 N3 O4 S2
SMILES:	[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccccc3)nn2
InChi:	InChI=1S/C15H9N3O4S2/c19-14(11-7-9-13(23-11)18(20)21)24-15-17-16-12(22-15)8-6-10-4-2-1-3-5-10/h1-9H/b8-6+
Definition date:	2022-04-19
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	~{S}-[5-[(~{E})-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate

ECW

ECW
Name:	[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
Formula:	C18 H19 Br N2 O6
SMILES:	CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
InChi:	InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3
Definition date:	2022-04-19
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	[2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

EGI

EGI
Name:	ethyl 5-nitrothiophene-2-carboxylate
Formula:	C7 H7 N O4 S
SMILES:	CCOC(=O)c1sc(cc1)[N+]([O-])=O
InChi:	InChI=1S/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
Definition date:	2022-04-19
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	ethyl 5-nitrothiophene-2-carboxylate

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224931

數據於2024-09-11公開中

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