Mrv1909 10131916272D          

 28 31  0  0  0  0            999 V2000
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   -1.6092   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -1.6641    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8965   -1.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    1.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    2.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -1.6784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  1  2  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8  2  0  0  0  0
 15 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  1  0  0  0
  9 10  2  0  0  0  0
  5 21  2  0  0  0  0
 10 12  1  0  0  0  0
  1 22  1  1  0  0  0
 11 12  2  0  0  0  0
 22 23  2  0  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 11  7  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15550

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2CCOC[P@@]1(=O)OCC[C@H](O1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1

> <INCHI_KEY>
GWNHAOBXDGOXRR-HJFSHJIFSA-N

> <FORMULA>
C17H19ClN5O4P

> <MOLECULAR_WEIGHT>
423.79

> <EXACT_MASS>
423.0863188

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12441845047059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8109390649999992

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54856431081014

> <JCHEM_PKA_STRONGEST_BASIC>
3.7504313509761973

> <JCHEM_POLAR_SURFACE_AREA>
114.38

> <JCHEM_REFRACTIVITY>
104.06479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15550

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pradefovir

> <SYNONYMS>
Pradefovir

$$$$