PNU
  Mrv0541 02241214052D          

 21 23  0  0  0  0            999 V2000
    0.9203   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -1.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    1.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -3.0025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08414

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(SC1=NC(N)=CC(Cl)=N1)C1=NC=C2OC=CC2=C1

> <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>
InChIKey=ATCRIOJPQXDFNY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79184766622733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.034209391

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11ClN4OS

> <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_MASS>
306.771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6332750176339195

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
81.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE

$$$$