Mrv1572004221605212D          

 23 26  0  0  1  0            999 V2000
   -1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    3.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  1  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 10 20  1  6  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
  8 22  1  6  0  0  0
 10 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018996

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CO)C[C@@]([H])(C=C1)N1C=NC2=C(NC3CC3)NC(=N)N=C12

> <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-PSASIEDQSA-N

> <FORMULA>
C14H18N6O

> <MOLECULAR_WEIGHT>
286.339

> <EXACT_MASS>
286.154209224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7446656726363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.33996698100000045

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.430533626744158

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.752274015642332

> <JCHEM_PKA_STRONGEST_BASIC>
1.5895053415617695

> <JCHEM_POLAR_SURFACE_AREA>
96.1

> <JCHEM_REFRACTIVITY>
100.2263

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Abacavir

> <CAS>
136470-78-5

> <TYPES>
Human Neurotoxin

$$$$