Mrv0541 05031421372D          

 33 35  0  0  1  0            999 V2000
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -7.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -6.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -5.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -6.2418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -4.8441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  6  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  6  0  0  0
  6 16  1  1  0  0  0
 24  2  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01860

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1

> <INCHI_KEY>
NLIHPCYXRYQPSD-BAJZRUMYSA-N

> <FORMULA>
C10H16N5O12P3

> <MOLECULAR_WEIGHT>
491.1816

> <EXACT_MASS>
491.000830537

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4233179856147617

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0396239929246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.6686429507271425

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5482013009334996

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8997313130061909

> <JCHEM_PKA_STRONGEST_BASIC>
4.930871082918321

> <JCHEM_POLAR_SURFACE_AREA>
258.8999999999999

> <JCHEM_REFRACTIVITY>
94.71719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01860

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cordycepin Triphosphate

$$$$