66762
  -OEChem-10051720113D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1109   -1.0615   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.3360    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.5751   -0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.1063    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.2837    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.4241    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -0.9300    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.3939    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.0950   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -0.0100   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -0.4213    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.3026    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.3966    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.0864    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.8944   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.8705   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.2361   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.3850   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.3103    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.1562   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(CN)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
OZOHTVFCSKFMLL-UHFFFAOYSA-N

> <FORMULA>
C6H10N4

> <MOLECULAR_WEIGHT>
138.1704

> <EXACT_MASS>
138.09054634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942114423862021

> <JCHEM_AVERAGE_POLARIZABILITY>
14.614119412873382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aminomethyl)-2-methylpyrimidin-4-amine

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.46749091033333334

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.287675810340275

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
40.833999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$