CP7
  Mrv0541 02241213312D          

 16 17  0  0  0  0            999 V2000
    1.8675    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
 11 12  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07577

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)

> <INCHI_KEY>
InChIKey=XREDUPOVEQDQQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.401721298154264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.121846468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.144258478

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
214.2664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.224906048147066

> <JCHEM_PKA_STRONGEST_BASIC>
7.7730741615231835

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
66.73720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE

$$$$