GVJ
  Mrv0541 02241213412D          

 24 27  0  0  0  0            999 V2000
    0.4446    6.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    6.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9843    6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    6.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    2.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    6.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07855

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1

> <INCHI_KEY>
CWHMAWBXRCDOEB-HNNXBMFYSA-N

> <FORMULA>
C18H15N5

> <MOLECULAR_WEIGHT>
301.3452

> <EXACT_MASS>
301.132745505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8283196791661399

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64199255379994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.4290479671217784

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.236292067507826

> <JCHEM_PKA_STRONGEST_BASIC>
8.738654997761449

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
89.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

$$$$