93114
  -OEChem-02112000233D

 30 31  0     0  0  0  0  0  0999 V2000
    2.3796    0.9628   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.3974    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.5738    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -0.2187   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.2157   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.9275   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2346   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -0.2039   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.3602    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    3.0245    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.4420   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.0439    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.2177   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.4326   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.0534    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.1848   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    2.8356   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    2.1183   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    2.5029    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    3.9918    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    3.2161    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.6372   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    0.2236    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.6183   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.2446    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285   -0.1779   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.5688    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -2.9076   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.0810    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6428   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XREDUPOVEQDQQS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=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>
XREDUPOVEQDQQS-UHFFFAOYSA-N

> <FORMULA>
C12H14N4

> <MOLECULAR_WEIGHT>
214.2664

> <EXACT_MASS>
214.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9264711168501572

> <JCHEM_AVERAGE_POLARIZABILITY>
23.513644562481705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.224906048147062

> <JCHEM_PKA_STRONGEST_BASIC>
7.773074161523224

> <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

$$$$