5326928
  -OEChem-10051721173D

 38 41  0     0  0  0  0  0  0999 V2000
    4.8103   -1.2442    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -1.8095   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    3.4501    0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    3.1035   -0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -2.7072    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.0815   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.5887   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.3476   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.4893   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    1.8971   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.2126    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    2.0875    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.2564    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.0410    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.0611    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.4381    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.0123   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -2.8465   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.0035    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.3722    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.7506   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.6250   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -0.5635   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.1932   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.5106   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    1.1241    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.5904    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2373    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -2.0030   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    3.9494    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    5.0827   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    2.0302    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.2050    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    1.5770   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298   -2.6481   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -0.7604   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -4.1816   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -4.9314   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C=C3NC=NC3=C2CCC2=CC=CC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)

> <INCHI_KEY>
PBZAIUVFRISTSZ-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O

> <MOLECULAR_WEIGHT>
305.3339

> <EXACT_MASS>
305.127660127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001502377900258174

> <JCHEM_AVERAGE_POLARIZABILITY>
32.311816732656254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-(2-phenylethyl)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.3196825093333335

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707956144953775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09459176312001

> <JCHEM_PKA_STRONGEST_BASIC>
4.153337605366975

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
89.43740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$