Mrv1909 02192003292D          

 21 24  0  0  0  0            999 V2000
    0.4879   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.4573    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    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -2.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2221    1.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -1.7162    0.0000 C   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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 15 13  1  0  0  0  0
 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>
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>
MCGSCOLBFJQGHM-SCZZXKLOSA-N

> <FORMULA>
C14H18N6O

> <MOLECULAR_WEIGHT>
286.3323

> <EXACT_MASS>
286.154209228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3727912179652686

> <JCHEM_AVERAGE_POLARIZABILITY>
30.43244347040572

> <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

> <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>
82.62310000000001

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00216

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Abacavir

> <SYNONYMS>
{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol; Abacavir; ABC 

> <PRODUCTS>
Abacavir; Abacavir Sulfate; Abacavir Sulfate, Lamivudine and Zidovudine; Abacavir and Lamivudine; Abacavir and lamivudine; Abacavir, Lamivudine and Zidovudine; Apo-abacavir; Apo-abacavir-lamivudine; Apo-abacavir-lamivudine Tablets; Apo-abacavir-lamivudine-zidovudine; Auro-abacavir/lamivudine; Epzicom; Jamp Abacavir / Lamivudine; Kivexa; Mint-abacavir; Mint-abacavir/lamivudine; Mylan-abacavir/lamivudine; PMS-abacavir-lamivudine; Teva-abacavir/lamivudine; Triumeq; Triumeq PD; Trizivir; Ziagen

> <SALTS>
Abacavir hydrochloride; Abacavir hydrochloride monohydrate; Abacavir sulfate

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