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2KA
2KA
Name:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Formula:C7 H6 N4 O3
SMILES:O=C(O)c1cnc2N=C(N)NC(=O)c12
InChi:InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)
Definition date:2013-11-14
Last modified:2013-12-20
Release date:2013-12-25
Identifier:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
1H8
1H8
Name:N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H16 F N5 O2
SMILES:N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C
InChi:InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
Definition date:2013-02-04
Last modified:2013-12-20
Release date:2013-12-25
Identifier:N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1JY
1JY
Name:N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
Formula:C32 H33 N5 O10
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O
InChi:InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
Definition date:2013-02-22
Last modified:2013-12-20
Release date:2013-12-25
Identifier:N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
1D0
1D0
Name:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
Formula:C17 H20 N3 O8 P
SMILES:O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
InChi:InChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+
Definition date:2012-12-10
Last modified:2013-12-20
Release date:2013-12-25
Identifier:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
1D1
1D1
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
Formula:C18 H23 N5 O
SMILES:O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
InChi:InChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1
Definition date:2012-12-10
Last modified:2013-12-20
Release date:2013-12-25
Identifier:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
1EG
1EG
Name:5'-O-(L-alpha-glutamylsulfamoyl)guanosine
Formula:C15 H21 N7 O10 S
SMILES:O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O
InChi:InChI=1S/C15H21N7O10S/c16-5(1-2-7(23)24)12(27)21-33(29,30)31-3-6-9(25)10(26)14(32-6)22-4-18-8-11(22)19-15(17)20-13(8)28/h4-6,9-10,14,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H3,17,19,20,28)/t5-,6+,9+,10+,14+/m0/s1
Definition date:2013-01-03
Last modified:2013-12-20
Release date:2013-12-25
Identifier:5'-O-(L-alpha-glutamylsulfamoyl)guanosine
1EI
1EI
Name:5'-O-(L-alpha-glutamylsulfamoyl)inosine
Formula:C15 H20 N6 O10 S
SMILES:O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
InChi:InChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1
Definition date:2013-01-03
Last modified:2013-12-20
Release date:2013-12-25
Identifier:5'-O-(L-alpha-glutamylsulfamoyl)inosine
0EJ
0EJ
Name:(2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid
Formula:C8 H20 O25 P6
SMILES:O=P(O)(O)CC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C8H20O25P6/c9-2(1-34(10,11)12)28-3-4(29-35(13,14)15)6(31-37(19,20)21)8(33-39(25,26)27)7(32-38(22,23)24)5(3)30-36(16,17)18/h3-8H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t3-,4-,5+,6+,7-,8+
Definition date:2012-08-03
Last modified:2013-12-18
Identifier:(2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid
ZJ0
ZJ0
Name:1-(3,5-dimethoxyphenyl)decan-1-one
Formula:C18 H28 O3
SMILES:O=C(c1cc(OC)cc(OC)c1)CCCCCCCCC
InChi:InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-18(19)15-12-16(20-2)14-17(13-15)21-3/h12-14H,4-11H2,1-3H3
Definition date:2013-06-15
Last modified:2013-12-13
Release date:2013-12-18
Identifier:1-(3,5-dimethoxyphenyl)decan-1-one
T94
T94
Name:1-(3,4,5-trihydroxyphenyl)nonan-1-one
Formula:C15 H22 O4
SMILES:O=C(c1cc(O)c(O)c(O)c1)CCCCCCCC
InChi:InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3
Definition date:2013-03-13
Last modified:2013-12-13
Release date:2013-12-18
Identifier:1-(3,4,5-trihydroxyphenyl)nonan-1-one
Y1Z
Y1Z
Name:2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
Formula:C26 H23 Cl N6 O3 S
SMILES:Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3ccccc34)ccc5N6CCOCC6
InChi:InChI=1S/C26H23ClN6O3S/c1-17-28-29-26-20-7-3-2-6-19(20)25(30-33(17)26)18-10-11-23(32-12-14-36-15-13-32)22(16-18)31-37(34,35)24-9-5-4-8-21(24)27/h2-11,16,31H,12-15H2,1H3
Definition date:2013-11-26
Last modified:2013-12-13
Release date:2013-12-18
Identifier:2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
YRZ
YRZ
Name:N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
Formula:C13 H18 N6
SMILES:n2c(c1c(NCC1)n3nccc23)NC4CCCNC4
InChi:InChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1
Definition date:2013-09-18
Last modified:2013-12-13
Release date:2013-12-18
Identifier:N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
V5A
V5A
Name:adenosine-5'-vanadate
Formula:C10 H13 N5 O6 V
SMILES:O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H12N5O4.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10
Definition date:2013-11-07
Last modified:2013-12-13
Release date:2013-12-18
Identifier:(adenosinato-kappaO~5'~)(hydroxy)oxovanadium
12O
12O
Name:(1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:C26 H26 N2 O5
SMILES:O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O
InChi:InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21-,22-/m1/s1
Definition date:2013-01-03
Last modified:2013-12-13
Release date:2013-12-18
Identifier:(1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
2LK
2LK
Name:1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
Formula:C19 H16 Cl N3 O
SMILES:Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc4
InChi:InChI=1S/C19H16ClN3O/c1-12-19(13(2)24-22-12)15-5-8-18-17(9-15)21-11-23(18)10-14-3-6-16(20)7-4-14/h3-9,11H,10H2,1-2H3
Definition date:2013-11-27
Last modified:2013-12-13
Release date:2013-12-18
Identifier:1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
2LL
2LL
Name:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
Formula:C26 H30 N4 O2
SMILES:O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5
InChi:InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
Definition date:2013-11-27
Last modified:2013-12-13
Release date:2013-12-18
Identifier:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
2LN
2LN
Name:1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
Formula:C27 H36 N2 O5
SMILES:O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
InChi:InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1
Definition date:2013-11-27
Last modified:2013-12-13
Release date:2013-12-18
Identifier:1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
2LO
2LO
Name:2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
Formula:C28 H33 Cl N4 O3
SMILES:Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
InChi:InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
Definition date:2013-11-27
Last modified:2013-12-13
Release date:2013-12-18
Identifier:2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
2M2
2M2
Name:N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
Formula:C20 H21 N7 O
SMILES:n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
InChi:InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)
Definition date:2013-12-02
Last modified:2013-12-13
Release date:2013-12-18
Identifier:N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
2N9
2N9
Name:ethyl 4-aminoquinoline-3-carboxylate
Formula:C12 H12 N2 O2
SMILES:O=C(OCC)c1c(c2ccccc2nc1)N
InChi:InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3,(H2,13,14)
Definition date:2013-12-10
Last modified:2013-12-13
Release date:2013-12-18
Identifier:ethyl 4-aminoquinoline-3-carboxylate
2NB
2NB
Name:3-nitroquinolin-4-amine
Formula:C9 H7 N3 O2
SMILES:[O-][N+](=O)c1c(c2ccccc2nc1)N
InChi:InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
Definition date:2013-12-10
Last modified:2013-12-13
Release date:2013-12-18
Identifier:3-nitroquinolin-4-amine
D3Y
D3Y
Name:3'-deoxy-3'-(D-tyrosylamino)adenosine
Formula:C19 H23 N7 O5
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(O)cc4
InChi:InChI=1S/C19H23N7O5/c20-11(5-9-1-3-10(28)4-2-9)18(30)25-13-12(6-27)31-19(15(13)29)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,13-,15-,19-/m1/s1
Definition date:2013-11-06
Last modified:2013-12-13
Release date:2013-12-18
Identifier:3'-deoxy-3'-(D-tyrosylamino)adenosine
C5Q
C5Q
Name:5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
Formula:C17 H13 N O4
SMILES:O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
InChi:InChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)
Definition date:2013-12-05
Last modified:2013-12-13
Release date:2013-12-18
Identifier:5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
2FQ
2FQ
Name:6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C9 H10 N4 O
SMILES:O=C2C(=Cc1c(nc(nc1)C)N2C)N
InChi:InChI=1S/C9H10N4O/c1-5-11-4-6-3-7(10)9(14)13(2)8(6)12-5/h3-4H,10H2,1-2H3
Definition date:2013-10-10
Last modified:2013-12-13
Release date:2013-12-18
Identifier:6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
2GQ
2GQ
Name:3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
Formula:C13 H14 N2 O
SMILES:O=C2c1ccccc1C=C(N2)N3CCCC3
InChi:InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
Definition date:2013-10-16
Last modified:2013-12-13
Release date:2013-12-18
Identifier:3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one

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