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KSH
KSH
Name:2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C22 H28 N6 O4
SMILES:CCc1cc(N2CCC[CH]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1
InChi:InChI=1S/C22H28N6O4/c1-4-13-10-18(27-7-5-6-15(27)12-29)28-22(25-13)19(20(23)30)21(26-28)24-14-8-16(31-2)11-17(9-14)32-3/h8-11,15,29H,4-7,12H2,1-3H3,(H2,23,30)(H,24,26)/t15-/m1/s1
Definition date:2010-01-12
Last modified:2011-06-04
Identifier:2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
3NC
3NC
Name:cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
Formula:C16 H18 Cl N3 O2
SMILES:O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
InChi:InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
KSK
KSK
Name:7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C22 H29 N7 O3
SMILES:COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1
InChi:InChI=1S/C22H29N7O3/c1-22(2,24)11-25-17-10-16(12-5-6-12)27-21-18(19(23)30)20(28-29(17)21)26-13-7-14(31-3)9-15(8-13)32-4/h7-10,12,25H,5-6,11,24H2,1-4H3,(H2,23,30)(H,26,28)
Definition date:2010-01-12
Last modified:2011-06-04
Identifier:7-[(2-azanyl-2-methyl-propyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
3ND
3ND
Name:(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
Formula:C20 H17 Cl2 N3 O2
SMILES:O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C4C(c3ccc(Cl)cc3)CNC4
InChi:InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-4,6-8,15-16,23H,5,9-10H2,(H,25,27)/t15-,16+/m0/s1
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
KSL
KSL
Name:N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
Formula:C20 H18 N4
SMILES:n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4
InChi:InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
Definition date:2008-05-13
Last modified:2011-06-04
Identifier:N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
3NE
3NE
Name:4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:C14 H7 F6 N3 O
SMILES:FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
InChi:InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
Definition date:2010-06-10
Last modified:2011-06-04
Identifier:4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
KSM
KSM
Name:N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
Formula:C22 H23 Cl N6
SMILES:Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C
InChi:InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1
Definition date:2008-04-17
Last modified:2011-06-04
Identifier:N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
3NF
3NF
Name:N-acetyl-L-tyrosine
Formula:C11 H13 N O4
SMILES:O=C(O)C(NC(=O)C)Cc1ccc(O)cc1
InChi:InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
Definition date:2010-06-11
Last modified:2011-06-04
Identifier:N-acetyl-L-tyrosine
3NG
3NG
Name:5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
Formula:C19 H12 Cl N3 O2
SMILES:O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
InChi:InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
Definition date:2010-06-16
Last modified:2011-06-04
Identifier:5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
KSR
KSR
Name:6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:C16 H14 N4 O
SMILES:COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
InChi:InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)
Definition date:2010-01-13
Last modified:2011-06-04
Identifier:6-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
3NH
3NH
Name:(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Formula:C36 H43 N3 O7
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O)N)CN5)Cc6ccccc6
InChi:InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
Definition date:2003-04-29
Last modified:2011-06-04
Identifier:(3S)-tetrahydrofuran-3-yl {(1S,2S)-3-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropyl}carbamate
KSS
KSS
Name:7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine
Formula:C16 H17 N3 O2 S
SMILES:CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3
InChi:InChI=1S/C16H17N3O2S/c1-4-22-16-18-12(10-15-17-7-8-19(15)16)11-5-6-13(20-2)14(9-11)21-3/h5-10H,4H2,1-3H3
Definition date:2010-01-13
Last modified:2011-06-04
Identifier:7-(3,4-dimethoxyphenyl)-5-ethylsulfanyl-imidazo[2,1-f]pyrimidine
3NM
3NM
Name:4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
Formula:C7 H10 N O6 P S
SMILES:O=P(O)(O)OCCc1sc(nc1C)C(=O)O
InChi:InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
Definition date:2010-07-13
Last modified:2011-06-04
Identifier:4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
KT3
KT3
Name:N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
Formula:C32 H40 F3 N7 O14
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N)CCC(=O)O
InChi:InChI=1S/C32H40F3N7O14/c33-32(34,35)31(55,56)17(3-1-2-16-24(36)41-30(37)42-26(16)48)14-4-6-15(7-5-14)25(47)40-20(29(53)54)9-12-22(44)38-18(27(49)50)8-11-21(43)39-19(28(51)52)10-13-23(45)46/h4-7,17-20,55-56H,1-3,8-13H2,(H,38,44)(H,39,43)(H,40,47)(H,45,46)(H,49,50)(H,51,52)(H,53,54)(H5,36,37,41,42,48)/t17-,18?,19?,20-/m0/s1
Definition date:2003-11-18
Last modified:2011-06-04
Identifier:N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid
3NW
3NW
Name:1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
Formula:C24 H34 N8 O S
SMILES:O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C
InChi:InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)
Definition date:2010-07-14
Last modified:2011-06-04
Identifier:1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea
KT5
KT5
Name:N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
Formula:C42 H54 F3 N9 O20
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N)CCC(=O)O
InChi:InChI=1S/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22?,23?,24?,25?,26-/m0/s1
Definition date:2003-11-11
Last modified:2011-06-04
Identifier:N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid
3O0
3O0
Name:{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
Formula:C16 H11 Cl N4 O3 S
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
InChi:InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
Definition date:2010-07-20
Last modified:2011-06-04
Identifier:{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
3O3
3O3
Name:N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
Formula:C9 H16 N2 O6
SMILES:O=C(O)C(NCCC(N)C(=O)O)CCC(=O)O
InChi:InChI=1S/C9H16N2O6/c10-5(8(14)15)3-4-11-6(9(16)17)1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
Definition date:2010-08-02
Last modified:2011-06-04
Identifier:N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
TCR
TCR
Name:CYCLOMETHYLTRYPTOPHAN
Formula:C12 H12 N2 O2
SMILES:O=C(O)C3NCc1c(c2c(n1)cccc2)C3
InChi:InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
3OB
3OB
Name:3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
Formula:C25 H23 Cl N4 O3
SMILES:O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4
InChi:InChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32)
Definition date:2008-12-08
Last modified:2011-06-04
Identifier:3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
TCT
TCT
Name:6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
Formula:C16 H11 Cl O3
SMILES:Clc3cc(O)c(Oc2cc1ccc(O)cc1cc2)cc3
InChi:InChI=1S/C16H11ClO3/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14/h1-9,18-19H
Definition date:2003-01-17
Last modified:2011-06-04
Identifier:6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
3OD
3OD
Name:(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE
Formula:C17 H25 N5 O15 P2
SMILES:O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4OC(=O)C
InChi:InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11-,12-,13-,16-,17+/m1/s1
Definition date:2006-05-26
Last modified:2011-06-04
Identifier:(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxytetrahydrofuran-3-yl acetate (non-preferred name)
TCY
TCY
Name:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
Formula:C13 H16 N5 O6 P
SMILES:O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3
InChi:InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1
Definition date:2007-11-08
Last modified:2011-06-04
Identifier:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
TD3
TD3
Name:2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
Formula:C6 H14 N O7 P
SMILES:O=P(OCC(=O)N(O)CCCCO)(O)O
InChi:InChI=1S/C6H14NO7P/c8-4-2-1-3-7(10)6(9)5-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
TD4
TD4
Name:4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate
Formula:C6 H15 N O10 P2
SMILES:O=P(O)(O)OCC(=O)N(O)CCCCOP(=O)(O)O
InChi:InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate

235666

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