Mrv0541 02231215452D          

 47 49  0  0  1  0            999 V2000
  -14.3202    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5743    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8961    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1501    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0823    4.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4720    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7260    3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0479    2.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2341    4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6238    2.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6916    2.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078    3.4413    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3554    2.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    3.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    3.3238    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7535    2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    4.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.7365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4027    3.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3728    1.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1003    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8193    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    0.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    2.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    3.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    4.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    3.1403    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  1  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
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 34 36  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01829

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)CCNC(=O)[C@@H](O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16+,20+/m0/s1

> <INCHI_KEY>
InChIKey=ILWZMFJBPIYQKW-KOESHRMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
63.76033529265038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
735.143137675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36N7O16P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-{[2-(ethylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-6.864370396299686

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
735.4691

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
155.01389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-{[2-(ethylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desulfo-Coenzyme A

$$$$