Mrv1909 02092016292D          

 20 22  0  0  0  0            999 V2000
   -1.3492    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  9 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
  9 15  1  0  0  0  0
  8  9  1  0  0  0  0
  1  8  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08414

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](SC1=NC(Cl)=CC(N)=N1)C1=CC2=C(OC=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1

> <INCHI_KEY>
ATCRIOJPQXDFNY-ZETCQYMHSA-N

> <FORMULA>
C13H11ClN4OS

> <MOLECULAR_WEIGHT>
306.771

> <EXACT_MASS>
306.034209391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004696945290200319

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58389383278817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.951318376333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.4188490123398365

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
81.72330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PNU-142721

$$$$