Mrv0541 02231217162D          

 55 57  0  0  1  0            999 V2000
    0.7642    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3792   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.3160    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2679    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959    1.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0687   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2096    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6398    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  9  1  0  0  0  0
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 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03905

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18+,19-,20-,24+/m0/s1

> <INCHI_KEY>
InChIKey=WZEXTLJNSXEEHK-LJEXEIFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.53990152637473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
850.170080706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H41N8O19P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-8.376992617117125

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
850.5565

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.831141819110778

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250044771284002

> <JCHEM_PKA_STRONGEST_BASIC>
4.994705196787337

> <JCHEM_POLAR_SURFACE_AREA>
412.95999999999987

> <JCHEM_REFRACTIVITY>
178.5522000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Succinamide-Coa

$$$$