5326929
  -OEChem-10051721173D

 41 44  0     0  0  0  0  0  0999 V2000
    5.0817   -1.3738    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -1.8142   -0.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.3931    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.1157   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.7810    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -4.0951   -0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.5970   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.4026   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.5089   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.8889   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    0.2992    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    2.0359    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.3196    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.9607    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.0722    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.5296    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.9944   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -2.8793   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    1.1638    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -1.2245    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -0.3457   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.9534    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -1.4348    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1235   -0.5705   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.2586   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.4523   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.2092    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.5144    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.1233    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.9760   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    3.8647    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    5.0690   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    2.1791    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.0785    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.8101   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -2.4518   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -4.1634   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -4.9621   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999   -0.6168   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -1.5055    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7344    0.2351    0.0733 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 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
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  4 17  2  0  0  0  0
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  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
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 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
SPVJRTJUEVXOMS-UHFFFAOYSA-N

> <FORMULA>
C18H17N5O

> <MOLECULAR_WEIGHT>
319.3605

> <EXACT_MASS>
319.143310191

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011691505232431388

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6041966856404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.833103898666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707977301042375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09460797808413

> <JCHEM_PKA_STRONGEST_BASIC>
4.046489052356804

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
94.4786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$