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8DD
8DD
Name:8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
Formula:C10 H15 N5 O10 P2
SMILES:Nc1ncnc2N([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)Nc12
InChi:InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
Definition date:2010-01-09
Last modified:2011-06-04
Identifier:[(2R,3S,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
5SC
5SC
Name:3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
Formula:C19 H16 Br N5 O
SMILES:[O-][n+]1cccc(c1)CNc2cc(nc3c(Br)cnn23)c4ccccc4C
InChi:InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
5SD
5SD
Name:5ALPHA-ANDROSTAN-3,17-DIONE
Formula:C19 H28 O2
SMILES:O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
InChi:InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
Definition date:2003-05-30
Last modified:2011-06-04
Identifier:(5beta,8alpha,10alpha,13alpha,14beta)-androstane-3,17-dione
5SE
5SE
Name:2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)
Formula:C10 H16 N3 O7 P Se
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C([Se]C)=C1)CC2O
InChi:InChI=1S/C10H16N3O7PSe/c1-22-7-3-13(10(15)12-9(7)11)8-2-5(14)6(20-8)4-19-21(16,17)18/h3,5-6,8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
Definition date:2009-08-07
Last modified:2011-06-04
Identifier:2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)
609
609
Name:7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid
Formula:C19 H10 N2 O3
SMILES:O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
InChi:InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)
Definition date:2008-11-04
Last modified:2011-06-04
Identifier:7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid
618
618
Name:(3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
Formula:C25 H32 N6 O3 S
SMILES:O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C
InChi:InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1
Definition date:2006-08-21
Last modified:2011-06-04
Identifier:(3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide
63G
63G
Name:(6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:C13 H18 N5 O8 P
SMILES:O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8-,9+/m0/s1
Definition date:2009-01-08
Last modified:2011-06-04
Identifier:(6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
63H
63H
Name:(6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:C13 H18 N5 O8 P
SMILES:O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8+,9+/m0/s1
Definition date:2009-04-15
Last modified:2011-06-04
Identifier:(6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
8OD
8OD
Name:[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:C10 H15 N5 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H15N5O11P2/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:2010-06-15
Last modified:2011-06-04
Identifier:8-oxoadenosine 5'-(trihydrogen diphosphate)
2A5
2A5
Name:2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
Formula:C12 H19 N5 O10 P2
SMILES:O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)N)C(C3O)CCO
InChi:InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1
Definition date:2008-05-02
Last modified:2011-06-04
Identifier:2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
2CP
2CP
Name:2-CARBOXYPROPYL-COENZYME A
Formula:C25 H42 N7 O18 P3 S
SMILES:O=C(O)C(C)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
2DC
2DC
Name:(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
Formula:C27 H46 O3
SMILES:OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
Definition date:2010-06-01
Last modified:2011-06-04
Identifier:(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
2ER
2ER
Name:[(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C15 H25 N5 O15 P2
SMILES:NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
Definition date:2011-02-03
Last modified:2011-06-04
Identifier:[(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[[(Z)-[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
2FH
2FH
Name:2-PHENYLHEME
Formula:C40 H36 Fe N4 O4
SMILES:O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(C=C)=C9C)C
InChi:InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30
Definition date:2004-02-11
Last modified:2011-06-04
Identifier:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-20-phenylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+)
A0H
A0H
Name:N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Formula:C24 H25 Cl N6 O3 S
SMILES:O=S(=O)(NCc1cccc(c1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5)C
InChi:InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29)
Definition date:2010-08-03
Last modified:2011-06-04
Identifier:N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
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
448
448
Name:(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
Formula:C17 H17 F6 N5 O
SMILES:Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C
InChi:InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
Definition date:2007-07-25
Last modified:2011-06-04
Identifier:(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
44P
44P
Name:5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
Formula:C10 H16 N2 O11 P2
SMILES:O=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1S/C10H16N2O11P2/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
Definition date:2010-06-07
Last modified:2011-06-04
Identifier:5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]uridine
454
454
Name:8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
Formula:C18 H18 N4
SMILES:N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
InChi:InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
Definition date:2009-07-28
Last modified:2011-06-04
Identifier:8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
4BD
4BD
Name:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
Formula:C11 H17 F2 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:InChI=1S/C11H17F2N2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-29(19,20)11(12,13)30(21,22)28-31(23,24)25/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,21,22)(H,14,17,18)(H2,23,24,25)/t6-,7+,8+/m0/s1
Definition date:2009-03-20
Last modified:2011-06-04
Identifier:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
4CA
4CA
Name:4-HYDROXYBENZYL COENZYME A
Formula:C28 H42 N7 O17 P3 S
SMILES:O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
Definition date:2002-05-13
Last modified:2011-06-04
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
4CT
4CT
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
Formula:C18 H20 Cl N5 O S
SMILES:Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4
InChi:InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1
Definition date:2010-07-29
Last modified:2011-06-04
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
A5O
A5O
Name:ADENINE ARABINOSE-5'-PHOSPHATE
Formula:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
Definition date:2009-10-09
Last modified:2011-06-04
Identifier:9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
A8M
A8M
Name:5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
Formula:C15 H25 N7 O3
SMILES:n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCCN)C)N
InChi:InChI=1S/C15H25N7O3/c1-8-20-10-13(17)18-7-19-14(10)22(8)15-12(24)11(23)9(25-15)6-21(2)5-3-4-16/h7,9,11-12,15,23-24H,3-6,16H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
Definition date:2008-07-31
Last modified:2011-06-04
Identifier:5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine

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