Mrv1909 06092115522D          

 28 28  0  0  1  0            999 V2000
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   -7.4941   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941   -1.2425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7849   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523   -0.8346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3592   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2086   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2086   -0.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9251    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9251    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    2.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6405   -0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
 14 15  1  0  0  0  0
 27 15  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03374

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OCCCOCCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N3O9P/c16-13-4-5-18(15(22)17-13)9-12(10-19)26-11-28(23,24)27-8-2-7-25-6-1-3-14(20)21/h4-5,12,19H,1-3,6-11H2,(H,20,21)(H,23,24)(H2,16,17,22)/t12-/m0/s1

> <INCHI_KEY>
QOEMBPHNSIIWQY-LBPRGKRZSA-N

> <FORMULA>
C15H26N3O9P

> <MOLECULAR_WEIGHT>
423.359

> <EXACT_MASS>
423.140666427

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9554269398361709

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68043410407075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{[({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}propoxy)butanoic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.9076595385713104

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1952121390808585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3196096419053607

> <JCHEM_PKA_STRONGEST_BASIC>
4.843407678863051

> <JCHEM_POLAR_SURFACE_AREA>
181.20999999999998

> <JCHEM_REFRACTIVITY>
96.3581

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[({[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxy]propoxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03374

> <NAME>
CMX064

$$$$