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4YX

4YX
Name:	N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
Formula:	C22 H32 N8 O
SMILES:	c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
InChi:	InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)
Definition date:	2015-06-26
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

4Z8

4Z8
Name:	2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
Formula:	C19 H26 N8 O
SMILES:	c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C(=O)N)(C)C
InChi:	InChI=1S/C19H26N8O/c1-11(2)27-12(3)24-13-9-22-16(8-14(13)27)25-15-6-7-21-18(26-15)23-10-19(4,5)17(20)28/h6-9,11H,10H2,1-5H3,(H2,20,28)(H2,21,22,23,25,26)
Definition date:	2015-06-30
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide

4ZG

4ZG
Name:	N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
Formula:	C19 H27 N7 O2 S
SMILES:	c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
InChi:	InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
Definition date:	2015-07-01
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine

4ZH

4ZH
Name:	2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
Formula:	C19 H26 N6 O3 S
SMILES:	CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12
InChi:	InChI=1S/C19H26N6O3S/c1-12(2)25-13(3)22-14-10-21-17(9-15(14)25)23-16-7-8-20-18(24-16)28-11-19(4,5)29(6,26)27/h7-10,12H,11H2,1-6H3,(H,20,21,23,24)
Definition date:	2015-07-01
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

4ZJ

4ZJ
Name:	N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
Formula:	C20 H26 F N7 O
SMILES:	CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
InChi:	InChI=1S/C20H26FN7O/c1-12(2)28-13(3)24-15-10-23-19(9-16(15)28)25-18-5-7-22-20(26-18)27-8-6-17(29-4)14(21)11-27/h5,7,9-10,12,14,17H,6,8,11H2,1-4H3,(H,22,23,25,26)/t14-,17+/m1/s1
Definition date:	2015-07-01
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

4ZQ

4ZQ
Name:	(1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
Formula:	C21 H25 F4 N7 O2
SMILES:	C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CCC(C(C4)F)OC)C)(F)F
InChi:	InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13-,16+/m1/s1
Definition date:	2015-07-02
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	(1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol

4ZR

4ZR
Name:	(1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
Formula:	C21 H25 F4 N7 O2
SMILES:	C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CC(C(CC4)OC)F)C)(F)F
InChi:	InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13+,16-/m1/s1
Definition date:	2015-07-02
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	(1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol

904

904
Name:	N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
Formula:	C24 H22 F2 N6 O3 S
SMILES:	O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
InChi:	InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
Definition date:	2013-04-11
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide

TEG

TEG
Name:	[2-(2-hydroxyethoxy)ethoxy]acetic acid
Formula:	C6 H12 O5
SMILES:	C(=O)(O)COCCOCCO
InChi:	InChI=1S/C6H12O5/c7-1-2-10-3-4-11-5-6(8)9/h7H,1-5H2,(H,8,9)
Definition date:	2015-08-25
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	[2-(2-hydroxyethoxy)ethoxy]acetic acid

DVG

DVG
Name:	Divanadate Glycerol ester
Formula:	C3 H10 O8 V2
SMILES:	OC[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12
InChi:	InChI=1S/C3H6O3.4H2O.O.2V/c4-1-3(6)2-5
Definition date:	2015-04-29
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	[(2R)-5,5,7,7-tetrakis(oxidanyl)-4,6-dioxa-1-oxonia-5$l^{5},7$l^{4}-divanadabicyclo[3.2.0]heptan-2-yl]methanol

5KZ

5KZ
Name:	(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol
Formula:	C19 H32 N2 O14 S2
SMILES:	C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(=O)C)COC(=O)C)S(=O)(=O)NCCCCCOS(=O)(=O)N
InChi:	InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17-,18-,19+/m1/s1
Definition date:	2015-10-15
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol

5L0

5L0
Name:	1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
Formula:	C21 H20 N4 O2
SMILES:	C1COCCN1c2ccn3c(c2)c(cc3C(=O)C)c5n4ccnc4ccc5
InChi:	InChI=1S/C21H20N4O2/c1-15(26)19-14-17(18-3-2-4-21-22-6-8-25(18)21)20-13-16(5-7-24(19)20)23-9-11-27-12-10-23/h2-8,13-14H,9-12H2,1H3
Definition date:	2015-10-15
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone

GR2

GR2
Name:	(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
Formula:	C17 H14 O5
SMILES:	c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4
InChi:	InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1
Definition date:	2015-09-02
Last modified:	2015-10-23
Release date:	2015-10-28
Identifier:	(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one

U7E

U7E
Name:	5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE
Formula:	C7 H7 N5 O2 S
SMILES:	N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2
InChi:	InChI=1S/C7H7N5O2S/c8-15(13,14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H2,8,13,14)(H,9,10,11,12)
Definition date:	2015-06-30
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	3-(1H-1,2,3,4-tetrazol-5-yl)benzenesulfonamide

2R2

2R2
Name:	[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
Formula:	C17 H19 F3 N4 O4 S
SMILES:	FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
InChi:	InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
Definition date:	2014-05-01
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

N77

N77
Name:	7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
Formula:	C15 H11 F3 N4 O3 S
SMILES:	FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
InChi:	InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
Definition date:	2014-06-03
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide

5G8

5G8
Name:	1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole
Formula:	C14 H16 Cl2 N2 O
SMILES:	c2(OCCCCCn1ccnc1)c(Cl)cc(cc2)Cl
InChi:	InChI=1S/C14H16Cl2N2O/c15-12-4-5-14(13(16)10-12)19-9-3-1-2-7-18-8-6-17-11-18/h4-6,8,10-11H,1-3,7,9H2
Definition date:	2015-09-22
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole

4SQ

4SQ
Name:	tetraglycine phosphinate
Formula:	C8 H16 N3 O6 P
SMILES:	C(O)(CNC(CCP(CNC(CN)=O)(O)=O)=O)=O
InChi:	InChI=1S/C8H16N3O6P/c9-3-7(13)11-5-18(16,17)2-1-6(12)10-4-8(14)15/h1-5,9H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)
Definition date:	2015-05-21
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	N-{3-[(R)-[(glycylamino)methyl](hydroxy)phosphoryl]propanoyl}glycine

51M

51M
Name:	(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid
Formula:	C25 H28 N2 O4 S
SMILES:	c1c(c3ccccc3c(c1)N2CC(CC2)C(O)=O)NS(c4c(C)c(C)cc(c4C)C)(=O)=O
InChi:	InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
Definition date:	2015-07-10
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid

3LK

3LK
Name:	BC-3205
Formula:	C32 H54 N2 O5 S
SMILES:	O=C(N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC(=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C
InChi:	InChI=1S/C32H54N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h19-22,24,26-28,37H,8-18,33H2,1-7H3/t20-,21+,22+,24-,26+,27+,28+,30-,31+,32+/m1/s1
Definition date:	2014-09-16
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate

R3S

R3S
Name:	RESVERATROL-3-O-SULFATE
Formula:	C14 H12 O6 S
SMILES:	Oc1ccc(cc1)C=Cc2cc(O)cc(O[S](O)(=O)=O)c2
InChi:	InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
Definition date:	2015-03-06
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenyl] hydrogen sulfate

R3X

R3X
Name:	Resveratrol-3-O-glucuronide
Formula:	C20 H20 O9
SMILES:	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2
InChi:	InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Definition date:	2015-03-05
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	(2S,3S,4S,5R,6S)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

R4G

R4G
Name:	Resveratrol-4'-O-glucuronide
Formula:	C20 H20 O9
SMILES:	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(cc2)C=Cc3cc(O)cc(O)c3
InChi:	InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Definition date:	2015-03-05
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	(2S,3S,4S,5R,6S)-6-[4-[(E)-2-[3,5-bis(oxidanyl)phenyl]ethenyl]phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

RF4

RF4
Name:	(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
Formula:	C19 H20 N2 O3 S
SMILES:	c1(c(c(ccc1)C)OCCSc2nc3c(n2CC(O)=O)cccc3)C
InChi:	InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
Definition date:	2015-03-06
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid

SDO

SDO
Name:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C19 H35 N2 O8 P S
SMILES:	O=C(NCCSCCC(=O)CCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(O)O
InChi:	InChI=1S/C19H35N2O8PS/c1-14(22)5-4-6-15(23)8-11-31-12-10-20-16(24)7-9-21-18(26)17(25)19(2,3)13-29-30(27)28/h17,25,27-28H,4-13H2,1-3H3,(H,20,24)(H,21,26)/t17-/m1/s1
Definition date:	2014-10-16
Last modified:	2015-10-16
Release date:	2015-10-21
Identifier:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide

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224931

數據於2024-09-11公開中

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