Mrv1909 09252021492D          

 22 24  0  0  0  0            999 V2000
    0.4879   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2221    1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  1  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 16 13  1  0  0  0  0
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 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  1  0  0  0
  8  6  2  0  0  0  0
  7  4  2  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003041

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O.ClH/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);1H/t8-,10+;/m1./s1

> <INCHI_KEY>
QXNOPHSMRJNHHG-SCYNACPDSA-N

> <FORMULA>
C14H19ClN6O

> <MOLECULAR_WEIGHT>
322.8

> <EXACT_MASS>
322.130887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.371013979486245

> <JCHEM_AVERAGE_POLARIZABILITY>
30.41941371695603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol hydrochloride

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.38677390133333256

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.707791784419957

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.406517692248412

> <JCHEM_PKA_STRONGEST_BASIC>
5.798825079411383

> <JCHEM_POLAR_SURFACE_AREA>
101.88000000000001

> <JCHEM_REFRACTIVITY>
82.6231

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvasept

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003041

> <NAME>
Abacavir hydrochloride

> <DRUG_DRUGBANK_ID>
DB01048

> <DRUG_NAME>
Abacavir

> <CAS_NUMBER>
136777-48-5

> <UNII>
RP0T719KX7

$$$$