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A27
A27
Name:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
Formula:C23 H21 N3 O2
SMILES:CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4
InChi:InChI=1S/C23H21N3O2/c1-2-6-22(28)24-23-20-13-18(15-7-4-3-5-8-15)19(14-21(20)25-26-23)16-9-11-17(27)12-10-16/h3-5,7-14,27H,2,6H2,1H3,(H2,24,25,26,28)
Definition date:2010-01-22
Last modified:2011-06-04
Identifier:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
A29
A29
Name:2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
Formula:C8 H6 O4
SMILES:O=C(c1cc(O)ccc1)C(=O)O
InChi:InChI=1S/C8H6O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,9H,(H,11,12)
Definition date:2009-02-02
Last modified:2011-06-04
Identifier:(3-hydroxyphenyl)(oxo)acetic acid
A2C
A2C
Name:3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
Formula:C18 H20 N6 O2
SMILES:NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)c1
InChi:InChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)
Definition date:2009-12-03
Last modified:2011-06-04
Identifier:3-[2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-benzenecarboximidamide
A2L
A2L
Name:3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
Formula:C13 H20 N5 O8 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OCCOC
InChi:InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-7(4-25-27(20,21)22)26-13(9(10)19)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1
Definition date:2004-10-29
Last modified:2011-06-04
Identifier:3'-O-(2-methoxyethyl)adenosine 5'-(dihydrogen phosphate)
A2M
A2M
Name:2'-O-methyladenosine 5'-(dihydrogen phosphate)
Formula:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OC)C3O
InChi:InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
Definition date:2002-07-25
Last modified:2011-06-04
Identifier:2'-O-methyladenosine 5'-(dihydrogen phosphate)
A2P
A2P
Name:ADENOSINE-2'-5'-DIPHOSPHATE
Formula:C10 H15 N5 O10 P2
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
InChi:InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:adenosine 2',5'-bis(dihydrogen phosphate)
A2R
A2R
Name:[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:C15 H24 N5 O17 P3
SMILES:O=P(O)(O)OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
InChi:InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2007-05-24
Last modified:2011-06-04
Identifier:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
A33
A33
Name:2-(carboxymethyl)-D-aspartic acid
Formula:C6 H9 N O6
SMILES:O=C(O)CC(N)(C(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
Definition date:2007-10-25
Last modified:2011-06-04
Identifier:2-(carboxymethyl)-D-aspartic acid
A37
A37
Name:2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
Formula:C13 H7 Cl3 N2 O3 S
SMILES:Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc3o2
InChi:InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
Definition date:2006-01-25
Last modified:2011-06-04
Identifier:2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
A38
A38
Name:8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
Formula:C10 H14 N5 O7 P
SMILES:O=C2Nc1c(ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
Definition date:1996-06-10
Last modified:2011-06-04
Identifier:2'-deoxy-8-oxoadenosine 5'-(dihydrogen phosphate)
A3A
A3A
Name:2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
Formula:C10 H14 N5 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1
Definition date:2004-01-13
Last modified:2011-06-04
Identifier:2'-deoxy-5'-adenylic acid
A3G
A3G
Name:3'-deoxy-3'-(glycylamino)adenosine
Formula:C12 H17 N7 O4
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)CN
InChi:InChI=1S/C12H17N7O4/c13-1-6(21)18-7-5(2-20)23-12(9(7)22)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,20,22H,1-2,13H2,(H,18,21)(H2,14,15,16)/t5-,7-,9-,12-/m1/s1
Definition date:2010-11-18
Last modified:2011-06-04
Identifier:3'-deoxy-3'-(glycylamino)adenosine
A3T
A3T
Name:3'-deoxy-3'-(L-threonylamino)adenosine
Formula:C14 H21 N7 O5
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)C(O)C
InChi:InChI=1S/C14H21N7O5/c1-5(23)7(15)13(25)20-8-6(2-22)26-14(10(8)24)21-4-19-9-11(16)17-3-18-12(9)21/h3-8,10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,8-,10-,14-/m1/s1
Definition date:2010-11-18
Last modified:2011-06-04
Identifier:3'-deoxy-3'-(L-threonylamino)adenosine
A40
A40
Name:N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
Formula:C11 H17 N6 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O
InChi:InChI=1S/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1
Definition date:1995-01-15
Last modified:2011-06-04
Identifier:2'-deoxy-2-(methylamino)adenosine 5'-(dihydrogen phosphate)
A41
A41
Name:5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
Formula:C14 H13 N O4 S
SMILES:O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2
InChi:InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
Definition date:2005-03-04
Last modified:2011-06-04
Identifier:5-methyl-2-[(phenylsulfonyl)amino]benzoic acid
A43
A43
Name:3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
Formula:C10 H15 N6 O5 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3N
InChi:InChI=1S/C10H15N6O5P/c11-5-1-7(21-6(5)2-20-22(17,18)19)16-4-15-8-9(12)13-3-14-10(8)16/h3-7H,1-2,11H2,(H2,12,13,14)(H2,17,18,19)/t5-,6+,7+/m0/s1
Definition date:1998-01-28
Last modified:2011-06-04
Identifier:3'-amino-2',3'-dideoxyadenosine 5'-(dihydrogen phosphate)
A45
A45
Name:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Formula:C11 H8 N6 O3
SMILES:O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
InChi:InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
Definition date:2003-12-19
Last modified:2011-06-04
Identifier:3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
A46
A46
Name:5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
Formula:C17 H15 Cl N2 O3
SMILES:Clc1cc2c(cc1)nc(c2)C(=O)Nc3ccc(cc3)C(O)CO
InChi:InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
Definition date:2007-10-18
Last modified:2011-06-04
Identifier:5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
A47
A47
Name:N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
Formula:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2ncnc1NOC)CC3O
InChi:InChI=1S/C11H16N5O7P/c1-21-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(17)7(23-8)3-22-24(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:2000-02-16
Last modified:2011-06-04
Identifier:2'-deoxy-N-methoxyadenosine 5'-(dihydrogen phosphate)
A4C
A4C
Name:9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
Formula:C42 H50 N8 O2
SMILES:O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6
InChi:InChI=1S/C42H50N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22H,5-6,11-12,23-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)
Definition date:2006-04-17
Last modified:2011-06-04
Identifier:9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
A4L
A4L
Name:9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
Formula:C46 H73 Cl N11 O7
SMILES:O=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN
InChi:InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1
Definition date:2004-10-26
Last modified:2011-06-04
Identifier:N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide
A51
A51
Name:(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
Formula:C11 H11 N O2
SMILES:O=C/2OCCC2=CNc1ccccc1
InChi:InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
Definition date:2007-06-28
Last modified:2011-06-04
Identifier:(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
A53
A53
Name:5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
Formula:C29 H25 N5 O2
SMILES:O=C3C(=Cc1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
InChi:InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1
Definition date:2006-04-05
Last modified:2011-06-04
Identifier:(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
A55
A55
Name:N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
Formula:C15 H14 F2 N4 O2
SMILES:O=C(NCCC2N=C(N)c1c(F)ccc(F)c1N2)c3ccoc3
InChi:InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
Definition date:2005-12-05
Last modified:2011-06-04
Identifier:N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide
A56
A56
Name:6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Formula:C13 H10 Br N5
SMILES:Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
InChi:InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
Definition date:2007-06-27
Last modified:2011-06-04
Identifier:6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

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