441300
  -OEChem-02182022293D

 39 42  0     1  0  0  0  0  0999 V2000
   -5.5208   -1.9568    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.4463    0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.5287    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.3132    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.3012    0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.8550   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -3.0399   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -0.4575    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -0.9827   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.0021    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    1.5316   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0446    0.7346    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.0473    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8259    0.8937   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.0824   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    0.0200    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.4348    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.9426    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643   -1.3656    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    2.6327    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.6515   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.1314    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -0.6347   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -2.0102   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -0.3624    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    1.0101   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    2.5805   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.4055    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.0032    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549    0.6382    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    1.4492    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    1.0927   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.4444   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.3479    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.9877    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    3.6390    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -2.8540    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -3.6885   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -3.3661   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCGSCOLBFJQGHM-SCZZXKLOSA-N/SDF?record_type=3d

> <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

$$$$