Mrv1909 09252021502D          

 23 24  0  0  0  0            999 V2000
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    0.6701   -0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -2.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    1.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3740    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0692   -2.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.9280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.3477    0.0000 O   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
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 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>
DBSALT003040

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O.ClH.H2O/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;1H2/t8-,10+;;/m1../s1

> <INCHI_KEY>
XYDFTVTUCLYHFD-WAZPLGGWSA-N

> <FORMULA>
C14H21ClN6O2

> <MOLECULAR_WEIGHT>
340.81

> <EXACT_MASS>
340.1414516

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <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 hydrate 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>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003040

> <NAME>
Abacavir hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB01048

> <DRUG_NAME>
Abacavir

> <UNII>
GZP7A66C3C

$$$$