Mrv1909 02192003312D          

 47 52  0  0  0  0            999 V2000
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   10.6000   -6.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   -7.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4880   -8.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8095   -8.5778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1531   -8.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8590   -8.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896   -8.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212   -4.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -7.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4045   -6.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000871

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1

> <INCHI_KEY>
WMHSRBZIJNQHKT-FFKFEZPRSA-N

> <FORMULA>
C28H38N12O6S

> <MOLECULAR_WEIGHT>
670.743

> <EXACT_MASS>
670.275797698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.371013979486245

> <JCHEM_AVERAGE_POLARIZABILITY>
30.465810009843928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.38677390133333256

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.707791784419957

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.406517692248412

> <JCHEM_PKA_STRONGEST_BASIC>
5.798825079411383

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
82.6231

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abacavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000871

> <NAME>
Abacavir sulfate

> <DRUG_DRUGBANK_ID>
DB01048

> <DRUG_NAME>
Abacavir

> <CAS_NUMBER>
188062-50-2

> <UNII>
J220T4J9Q2

$$$$