23643565
  -OEChem-10051721053D

 43 46  0     0  0  0  0  0  0999 V2000
    8.1128    0.8427    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -2.1759    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.0357   -0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -1.0348   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -1.6164    0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.5425   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.7035   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -0.0320    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    2.2078   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -0.7898   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606    0.6916    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -0.9258   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711    0.1574   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696    1.6044    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.1282   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.6545   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -0.9991    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    0.3473   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    0.8176   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.5486    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.4933    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.2782   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313   -0.9829    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    1.2237   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -1.6409   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.5269    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099   -1.2854   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -1.5620    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.0139    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.3175    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.4113   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.8889   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    2.3853    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    2.1016    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.6070    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.4110   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -2.0180    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.6065    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.5517    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    2.3334   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    2.6893   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508    1.9891   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055    3.1798   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07564

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C=C3N=C(NCCN4CCOCC4)NC3=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)

> <INCHI_KEY>
JUHXOBNFTFUPKQ-UHFFFAOYSA-N

> <FORMULA>
C15H19N7O2

> <MOLECULAR_WEIGHT>
329.3571

> <EXACT_MASS>
329.160022887

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.361617137457951

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45530892226995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.25950797966666606

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.373377891777183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13424796665257

> <JCHEM_PKA_STRONGEST_BASIC>
6.752976246994731

> <JCHEM_POLAR_SURFACE_AREA>
120.66

> <JCHEM_REFRACTIVITY>
91.85989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$