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705
705
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C28 H29 F N6 O6
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O
InChi:InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1
Definition date:2009-06-22
Last modified:2011-06-04
Identifier:N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
708
708
Name:3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:C29 H26 Cl3 N O5 S
SMILES:O=C(O)c1cccc(c1)C=Cc4ccc(OCc2c(onc2CS(O)c3c(Cl)cccc3Cl)C(C)C)cc4Cl
InChi:InChI=1S/C29H26Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17,36,39H,15-16H2,1-2H3,(H,34,35)/b10-9+
Definition date:2009-03-17
Last modified:2011-06-04
Identifier:3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
719
719
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C27 H27 F N6 O7
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCO)C(O)C5O
InChi:InChI=1S/C27H27FN6O7/c28-16-5-3-14(4-6-16)15-10-17(21(37)18(36)11-15)26(40)30-7-1-2-19-22(38)23(39)27(41-19)34-13-33-20-24(29-8-9-35)31-12-32-25(20)34/h1-6,10-13,19,22-23,27,35-39H,7-9H2,(H,30,40)(H,29,31,32)/b2-1+/t19-,22-,23-,27-/m1/s1
Definition date:2009-06-22
Last modified:2011-06-04
Identifier:N-(2-hydroxyethyl)-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
NPZ
NPZ
Name:1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C16 H13 N5
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C)N
InChi:InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
Definition date:2008-09-30
Last modified:2011-06-04
Identifier:1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
NS3
NS3
Name:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C18 H28 N4 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
NS6
NS6
Name:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:C18 H27 N3 O4 S2
SMILES:O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
InChi:InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
NS7
NS7
Name:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:C19 H29 N3 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OBI
OBI
Name:1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
Formula:C14 H16 N4 O3
SMILES:ON=Cc1cc[n+](cc1)COC[n+]2ccc(C=NO)cc2
InChi:InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
Definition date:2006-05-15
Last modified:2011-06-04
Identifier:1,1'-(oxydimethanediyl)bis{4-[(E)-(hydroxyimino)methyl]pyridinium}
77Z
77Z
Name:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
Formula:C23 H26 N4 O6 S
SMILES:O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C
InChi:InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1
Definition date:2009-05-18
Last modified:2011-06-04
Identifier:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
2T0
2T0
Name:2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
Formula:C11 H11 N2 O4 P S
SMILES:O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3
InChi:InChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
Definition date:2009-05-11
Last modified:2011-06-04
Identifier:2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
OSA
OSA
Name:7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Formula:C20 H15 N3 O8 S2
SMILES:O=S(=O)(O)c4cc3cc(/N=N/c2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)c4
InChi:InChI=1S/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+
Definition date:2010-06-02
Last modified:2011-06-04
Identifier:7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
OST
OST
Name:METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
Formula:C19 H18 O3
SMILES:O=C(OC)C(=COC)c2ccccc2C=Cc1ccccc1
InChi:InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
Definition date:2005-08-04
Last modified:2011-06-04
Identifier:methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate
7DA
7DA
Name:7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
Formula:C11 H15 N4 O6 P
SMILES:O=P(O)(O)OCC3OC(n2ccc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H15N4O6P/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+,9+/m0/s1
Definition date:2004-08-08
Last modified:2011-06-04
Identifier:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7DG
7DG
Name:7-DEAZAGUANINE
Formula:C6 H6 N4 O
SMILES:O=C2C1=C(N=CC1)N=C(N2)N
InChi:InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)
Definition date:2001-05-08
Last modified:2011-06-04
Identifier:2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OZR
OZR
Name:N-[(E)-3-[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:C14 H16 N2 O8
SMILES:[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C2OCC(O)C2O
InChi:InChI=1S/C14H16N2O8/c17-9-5-7(16(22)23)4-8(12(9)19)14(21)15-3-1-2-11-13(20)10(18)6-24-11/h1-2,4-5,10-11,13,17-20H,3,6H2,(H,15,21)/b2-1+/t10-,11+,13-/m0/s1
Definition date:2010-10-10
Last modified:2011-06-04
Identifier:(5E)-1,4-anhydro-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-D-ribo-hept-5-enitol
OZS
OZS
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:C18 H17 F3 N4 O8
SMILES:[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(n2cnc(c2)C(F)(F)F)C(O)C3O
InChi:InChI=1S/C18H17F3N4O8/c19-18(20,21)12-6-24(7-23-12)17-15(29)14(28)11(33-17)2-1-3-22-16(30)9-4-8(25(31)32)5-10(26)13(9)27/h1-2,4-7,11,14-15,17,26-29H,3H2,(H,22,30)/b2-1+/t11-,14-,15-,17-/m1/s1
Definition date:2010-10-10
Last modified:2011-06-04
Identifier:1-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}-4-(trifluoromethyl)-1H-imidazole
OZZ
OZZ
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:C19 H19 N3 O9
SMILES:[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(N2C=CC(=O)C=C2)C(O)C3O
InChi:InChI=1S/C19H19N3O9/c23-11-3-6-21(7-4-11)19-17(27)16(26)14(31-19)2-1-5-20-18(28)12-8-10(22(29)30)9-13(24)15(12)25/h1-4,6-9,14,16-17,19,24-27H,5H2,(H,20,28)/b2-1+/t14-,16-,17-,19-/m1/s1
Definition date:2010-10-10
Last modified:2011-06-04
Identifier:1-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}pyridin-4(1H)-one
7HP
7HP
Name:7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
Formula:C5 H4 N4 O
SMILES:n1c(O)c2c(nc1)cnn2
InChi:InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
Definition date:1999-12-15
Last modified:2011-06-04
Identifier:1H-pyrazolo[4,3-d]pyrimidin-7-ol
P3F
P3F
Name:PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRIDIN-3-YLMETHYL)ESTER
Formula:C18 H18 F3 N4 O7 P
SMILES:FC(F)(F)c1ccccc1C(=O)NCC(=O)N/N=C/c2c(cnc(c2O)C)COP(=O)(O)O
InChi:InChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/b24-7+
Definition date:2006-01-31
Last modified:2011-06-04
Identifier:{5-hydroxy-6-methyl-4-[(E)-{[({[2-(trifluoromethyl)phenyl]carbonyl}amino)acetyl]hydrazono}methyl]pyridin-3-yl}methyl dihydrogen phosphate (non-preferred name)
P3Y
P3Y
Name:5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
Formula:C22 H20 N4 O2
SMILES:O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4
InChi:InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
Definition date:2007-08-02
Last modified:2011-06-04
Identifier:5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
7MN
7MN
Name:(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
Formula:C19 H23 N3 O7 P
SMILES:O=P(O)(O)OCC1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C
InChi:InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+
Definition date:2011-01-18
Last modified:2011-06-04
Identifier:(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
003
003
Name:5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE
Formula:C26 H25 N5 O2
SMILES:O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
InChi:InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
Definition date:2007-02-06
Last modified:2011-06-04
Identifier:5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
AK1
AK1
Name:1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:C19 H15 F3 N6 O S2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
Definition date:2008-05-05
Last modified:2011-06-04
Identifier:1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
AK2
AK2
Name:1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Formula:C18 H15 Cl N6 O S2
SMILES:Clc1cccc(c1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
Definition date:2008-05-05
Last modified:2011-06-04
Identifier:1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
AK3
AK3
Name:1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Formula:C19 H17 F3 N8 O S
SMILES:O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(F)F
InChi:InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
Definition date:2008-05-12
Last modified:2011-06-04
Identifier:1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

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