11608401
  -OEChem-10051721103D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.8694   -1.8192   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.9935   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.8586    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.5663   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.8648    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.5778   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.6427    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.4504   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.4710    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    0.3824   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.5467   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    0.5447    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    0.4826   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.4820    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -0.3395    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.4332   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8941    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.1039    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    0.9181   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.9109    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.5711   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.5677    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.4572   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.4562    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.2826   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -1.4692   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -3.5094   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    2.8850    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -0.6426   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -2.1608    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -0.6393    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC1=CC=C(C=C1)C1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)

> <INCHI_KEY>
VRGSDHJXBVCQEL-UHFFFAOYSA-N

> <FORMULA>
C13H13N5

> <MOLECULAR_WEIGHT>
239.2758

> <EXACT_MASS>
239.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8306413237959822

> <JCHEM_AVERAGE_POLARIZABILITY>
25.985167935593697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0486980010030549

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.263958263825513

> <JCHEM_PKA_STRONGEST_BASIC>
9.183091884007105

> <JCHEM_POLAR_SURFACE_AREA>
66.49

> <JCHEM_REFRACTIVITY>
69.5976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$