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LRY
LRY
Name:N-acetylmannosamine-6-phosphate
Formula:C8 H16 N O9 P
SMILES:O=P(OCC(O)C(O)C(O)C(C=O)NC(=O)C)(O)O
InChi:InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
Definition date:2014-07-23
Last modified:2014-10-10
Release date:2014-10-15
Identifier:2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannose
1S8
1S8
Name:N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
Formula:C29 H24 N4 O3
SMILES:O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5
InChi:InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
1S9
1S9
Name:[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
Formula:C24 H20 N4 O5
SMILES:O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(OCC(=O)O)c3
InChi:InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
1SE
1SE
Name:N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
Formula:C19 H14 N4 O5
SMILES:O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3
InChi:InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
1SF
1SF
Name:1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione
Formula:C10 H9 N3 O4
SMILES:[O-][N+](=O)c1cc(ccc1)N2C(=O)NC(=O)CC2
InChi:InChI=1S/C10H9N3O4/c14-9-4-5-12(10(15)11-9)7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H,11,14,15)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione
1SG
1SG
Name:N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
Formula:C24 H19 N5 O5
SMILES:O=C4C(c3cc(C(=O)Nc2ccc(NC(=O)c1ncccc1)cc2)cc(OC)c3)=CNC(=O)N4
InChi:InChI=1S/C24H19N5O5/c1-34-18-11-14(19-13-26-24(33)29-22(19)31)10-15(12-18)21(30)27-16-5-7-17(8-6-16)28-23(32)20-4-2-3-9-25-20/h2-13H,1H3,(H,27,30)(H,28,32)(H2,26,29,31,33)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
32X
32X
Name:5-aminoisoquinolin-1(4H)-one
Formula:C9 H8 N2 O
SMILES:O=C2N=CCc1c2cccc1N
InChi:InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2
Definition date:2014-06-02
Last modified:2014-10-10
Release date:2014-10-15
Identifier:5-aminoisoquinolin-1(4H)-one
32Y
32Y
Name:6-amino-5-iodo-2H-chromen-2-one
Formula:C9 H6 I N O2
SMILES:Ic2c(ccc1OC(=O)C=Cc12)N
InChi:InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2
Definition date:2014-06-04
Last modified:2014-10-10
Release date:2014-10-15
Identifier:6-amino-5-iodo-2H-chromen-2-one
384
384
Name:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:C20 H28 Cl2 N2 O6 S
SMILES:Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC
InChi:InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
Definition date:2014-07-03
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
38H
38H
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
Formula:C35 H28 N8 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
InChi:InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
Definition date:2014-07-07
Last modified:2014-10-10
Release date:2014-10-15
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
2NG
2NG
Name:4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
Formula:C25 H19 N3 O10 S2
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C
InChi:InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)
Definition date:2013-12-10
Last modified:2014-10-10
Release date:2014-10-15
Identifier:4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
2O5
2O5
Name:(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
Formula:C20 H17 Cl N4 O2
SMILES:O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4cccc(Cl)c4
InChi:InChI=1S/C20H17ClN4O2/c21-15-3-1-2-14(11-15)19-23-18(13-6-7-13)24-20(25-19)22-16-8-4-12(5-9-16)10-17(26)27/h1-5,8-9,11,13H,6-7,10H2,(H,26,27)(H,22,23,24,25)
Definition date:2013-12-12
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
2OE
2OE
Name:3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
Formula:C18 H15 N O2
SMILES:O(c1cccc(O)c1)c2cc(nc(c2)C)c3ccccc3
InChi:InChI=1S/C18H15NO2/c1-13-10-17(21-16-9-5-8-15(20)11-16)12-18(19-13)14-6-3-2-4-7-14/h2-12,20H,1H3
Definition date:2014-04-22
Last modified:2014-10-10
Release date:2014-10-15
Identifier:3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
2OK
2OK
Name:4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
Formula:C21 H21 N O3
SMILES:O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3ccc(OC)cc3
InChi:InChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3
Definition date:2014-04-22
Last modified:2014-10-10
Release date:2014-10-15
Identifier:4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
2XB
2XB
Name:N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
Formula:C19 H19 N5 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
InChi:InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m0/s1
Definition date:2014-08-15
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
2ZW
2ZW
Name:3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
Formula:C20 H19 Cl N2 O2
SMILES:Clc1ccccc1c2noc(c2C(=O)Nc3ccc(cc3)C(C)C)C
InChi:InChI=1S/C20H19ClN2O2/c1-12(2)14-8-10-15(11-9-14)22-20(24)18-13(3)25-23-19(18)16-6-4-5-7-17(16)21/h4-12H,1-3H3,(H,22,24)
Definition date:2014-05-02
Last modified:2014-10-10
Release date:2014-10-15
Identifier:3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CB0
CB0
Name:CIS-DIBROMOETHENE
Formula:C2 H2 Br2
SMILES:Br[C@H]=[C@H]Br
InChi:InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1-
Definition date:2014-06-25
Last modified:2014-10-10
Release date:2014-10-15
Identifier:1,2-dibromoethene
3I7
3I7
Name:3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
Formula:C19 H21 N4 O2
SMILES:O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3
InChi:InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
Definition date:2014-05-13
Last modified:2014-10-10
Release date:2014-10-15
Identifier:3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
3J7
3J7
Name:N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
Formula:C18 H19 N7
SMILES:n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
InChi:InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)
Definition date:2014-08-25
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
RFW
RFW
Name:N-acetyl-D-glucosamine-6-phosphate
Formula:C8 H14 N O9 P
SMILES:[O-]P([O-])(=O)OCC(O)C(O)C(O)C(C=O)NC(=O)C
InChi:InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6+,7+,8+/m0/s1
Definition date:2014-07-23
Last modified:2014-10-10
Release date:2014-10-15
Identifier:2-(acetylamino)-2-deoxy-6-O-phosphonato-D-glucose
3K4
3K4
Name:(2S,3S)-3-methylaziridine-2-carboxylic acid
Formula:C4 H7 N O2
SMILES:O=C(O)C1NC1C
InChi:InChI=1S/C4H7NO2/c1-2-3(5-2)4(6)7/h2-3,5H,1H3,(H,6,7)/t2-,3-/m0/s1
Definition date:2014-08-29
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(2S,3S)-3-methylaziridine-2-carboxylic acid
3OO
3OO
Name:3-bromo-N-[3-(tert-butylamino)propyl]benzamide
Formula:C14 H21 Br N2 O
SMILES:O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C
InChi:InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
Definition date:2014-09-30
Last modified:2014-10-10
Release date:2014-10-15
Identifier:3-bromo-N-[3-(tert-butylamino)propyl]benzamide
DWF
DWF
Name:N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Formula:C29 H25 F2 N5 O5 S
SMILES:Fc1ccc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)Nc3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5
InChi:InChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-3-2-4-21(15-18)35-28-32-14-11-25(36-28)41-24-10-9-22(16-23(24)31)34-27(38)29(12-13-29)26(37)33-20-7-5-19(30)6-8-20/h2-11,14-16H,12-13,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)
Definition date:2013-10-08
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
2D5
2D5
Name:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
Formula:C23 H29 N7 O4 S
SMILES:O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
InChi:InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
Definition date:2013-09-21
Last modified:2014-10-10
Release date:2014-10-15
Identifier:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
2L9
2L9
Name:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
Formula:C12 H14 N2 O3
SMILES:O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
Definition date:2013-11-25
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid

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数据于2024-10-09公开中

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