Mrv0541 02231215122D          
 
 21 24  0  0  1  0            999 V2000
   14.1297   -8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1080   -9.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8416   -8.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4201   -8.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761   -9.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8241  -10.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8162   -7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5984   -8.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6909  -10.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6221   -9.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5879   -7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -9.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4593  -11.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2892  -10.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4135   -7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0079   -6.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3617  -10.4173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6374  -11.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813  -10.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369  -10.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  5  9  1  0  0  0  0
  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01048

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O/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)/t8-,10+/m1/s1

> <INCHI_KEY>
InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.432443470405758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
286.154209228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N6O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.38677390133333256

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
286.3323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.707791090804818

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.406517692242982

> <JCHEM_PKA_STRONGEST_BASIC>
5.773719585775946

> <JCHEM_POLAR_SURFACE_AREA>
101.88000000000001

> <JCHEM_REFRACTIVITY>
82.62310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abacavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01048

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Abacavir

> <SYNONYMS>
ABC 

> <BRANDS>
Ziagen

> <SALTS>
Abacavir Sulfate 

$$$$