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S79
S79
Name:6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C20 H16 N6 O
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
InChi:InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
Definition date:2007-08-23
Last modified:2011-06-04
Identifier:6-amino-2-[(naphthalen-1-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
PSB
PSB
Name:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE
Formula:C25 H21 N7 O3 S
SMILES:O=C(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N
InChi:InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)
Definition date:2003-12-22
Last modified:2011-06-04
Identifier:3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide
NBI
NBI
Name:2-nitro-N-phenylbenzamide
Formula:C13 H10 N2 O3
SMILES:[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2
InChi:InChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)
Definition date:2010-02-15
Last modified:2011-06-04
Identifier:2-nitro-N-phenyl-benzamide
V15
V15
Name:2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
Formula:C12 H13 N3 O
SMILES:O=C1C=C(N=C(N)N1)CCc2ccccc2
InChi:InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
Definition date:2007-05-04
Last modified:2011-06-04
Identifier:2-amino-6-(2-phenylethyl)pyrimidin-4(3H)-one
RSX
RSX
Name:(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
Formula:C8 H17 N O6 P2
SMILES:O=P(O)(O)C2(CC1C(NCCC1)C2)P(=O)(O)O
InChi:InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)/t6-,7+/m0/s1
Definition date:2008-04-03
Last modified:2011-06-04
Identifier:(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
WTC
WTC
Name:6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C17 H18 N4 O
SMILES:O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4
InChi:InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
BZA
BZA
Name:1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
Formula:C18 H16 O3
SMILES:OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O
InChi:InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S,3S,4S)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol
XPA
XPA
Name:1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C23 H44 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChi:InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-1/t21-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(decanoyloxy)propyl hydrogen phosphate
NBP
NBP
Name:NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
Formula:C21 H27 Br N7 O17 P3
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4c(Br)nc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:[[(2R,3R,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
LP5
LP5
Name:(R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
Formula:C34 H66 N O12 P
SMILES:O=P(OC1OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C1NC(=O)CC(O)CCCCCCCCCCC)CO)(O)O
InChi:InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
Definition date:2006-12-26
Last modified:2011-06-04
Identifier:2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
T10
T10
Name:[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
Formula:C27 H28 N2 O5
SMILES:O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
Definition date:2002-08-14
Last modified:2011-06-04
Identifier:N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide
Z74
Z74
Name:N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:C34 H42 F2 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)N2CC(NCC2)C(O)C(NC(=O)c3cc(cc(C(=O)N(CCC)CCC)c3)C)Cc4cc(F)cc(F)c4
InChi:InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:N'-{(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
T11
T11
Name:4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
Formula:C11 H12 F3 N3 O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)F
InChi:InChI=1S/C11H12F3N3O2/c12-11(13,14)10(16-17-10)7-3-1-6(2-4-7)5-8(15)9(18)19/h1-4,8,16-17H,5,15H2,(H,18,19)/t8-/m0/s1
Definition date:2007-06-05
Last modified:2011-06-04
Identifier:4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine
Z75
Z75
Name:N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:C35 H44 F2 N4 O3
SMILES:CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3CN(CCN3)Cc4ccccc4
InChi:InChI=1S/C35H44F2N4O3/c1-4-12-41(13-5-2)35(44)28-16-24(3)15-27(20-28)34(43)39-31(19-26-17-29(36)21-30(37)18-26)33(42)32-23-40(14-11-38-32)22-25-9-7-6-8-10-25/h6-10,15-18,20-21,31-33,38,42H,4-5,11-14,19,22-23H2,1-3H3,(H,39,43)/t31-,32+,33-/m0/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:N1-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(phenylmethyl)piperazin-2-yl]propan-2-yl]-5-methyl-N3,N3-dipropyl-benzene-1,3-dicarboxamide
WTI
WTI
Name:4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
Formula:C18 H15 N3 O3 S
SMILES:O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N
InChi:InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
Definition date:2009-09-16
Last modified:2011-06-04
Identifier:4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide
BZF
BZF
Name:BENZOFURAN
Formula:C8 H6 O
SMILES:o2c1ccccc1cc2
InChi:InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1-benzofuran
UMS
UMS
Name:2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
Formula:C10 H15 N2 O8 P Se
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2[Se]C)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
Definition date:2002-08-15
Last modified:2011-06-04
Identifier:2'-Se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
LP7
LP7
Name:ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
Formula:C11 H12 N2 O5
SMILES:CCOC(=O)[CH]1[CH](O)c2cccnc2N(O)C1=O
InChi:InChI=1S/C11H12N2O5/c1-2-18-11(16)7-8(14)6-4-3-5-12-9(6)13(17)10(7)15/h3-5,7-8,14,17H,2H2,1H3/t7-,8-/m0/s1
Definition date:2010-02-10
Last modified:2011-06-04
Identifier:ethyl (3S)-1,4-dihydroxy-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylate
T12
T12
Name:1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
Formula:C22 H24 N4 O6
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
InChi:InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
Definition date:2006-11-07
Last modified:2011-06-04
Identifier:1-(3-hydroxypropyl)-2-{[(3-nitrophenyl)carbonyl]amino}-1H-benzimidazol-5-yl 2,2-dimethylpropanoate
Z76
Z76
Name:N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
Formula:C35 H42 F2 N4 O6 S
SMILES:COC[CH]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH]4CN(CCN4)[S](=O)(=O)c5cccc(C)c5
InChi:InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl-5-methyl-benzamide
NBS
NBS
Name:N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
Formula:C17 H21 N5 O10 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3ccccc3)C(O)C4O
InChi:InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
Definition date:2002-01-18
Last modified:2011-06-04
Identifier:N-benzyladenosine 5'-(trihydrogen diphosphate)
BZI
BZI
Name:BENZIMIDAZOLE
Formula:C7 H6 N2
SMILES:n2c1ccccc1nc2
InChi:InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1H-benzimidazole
Z79
Z79
Name:N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
Formula:C9 H12 N2 O5 S
SMILES:COc1ccc(cc1)[S](=O)(=O)NCC(=O)NO
InChi:InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
Definition date:2010-02-25
Last modified:2011-06-04
Identifier:N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]ethanamide
T15
T15
Name:2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
Formula:C26 H34 N6 O5 S
SMILES:O=C(NC(C)(C)C)Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O)Cc2ccccc2)C3=O)C
InChi:InChI=1S/C26H34N6O5S/c1-18-11-12-21(30-38(36,37)16-20-9-7-6-8-10-20)25(35)32(18)15-23(33)27-13-22-19(2)28-17-31(22)14-24(34)29-26(3,4)5/h6-12,17,30H,13-16H2,1-5H3,(H,27,33)(H,29,34)
Definition date:2008-01-31
Last modified:2011-06-04
Identifier:2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
NBV
NBV
Name:(2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL
Formula:C10 H21 N O4
SMILES:OCC1N(CCCC)CC(O)C(O)C1O
InChi:InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
Definition date:2007-06-18
Last modified:2011-06-04
Identifier:(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol

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