9419
  -OEChem-10061700173D

 43 45  0     0  0  0  0  0  0999 V2000
    0.1336   -2.3949   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.2635   -0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.9907   -0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.3065   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.5341   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.0637   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.6807   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -1.0210    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.2168   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.2995   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.3337   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.8279    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    3.0338    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.7544   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.3632    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.4824    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    3.1543    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    3.7611    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.5362    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -2.5953    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.8093    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.1100   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.3025   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3717   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.3626    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.9583    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.4620    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    3.5425    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.3200   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.0898   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    2.4561   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.4533    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -3.3320    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    3.7115    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    4.7942    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.6146    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -3.5106    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -2.0838    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.7188    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0719    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.1341   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.2843   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.7626    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13225

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN1C2=CC=CC=C2N(C)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3

> <INCHI_KEY>
QPGGEKPRGVJKQB-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O

> <MOLECULAR_WEIGHT>
295.386

> <EXACT_MASS>
295.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39683872034355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.6381972376666667

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.226032401458657

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
90.05139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

> <JCHEM_VEBER_RULE>
1

$$$$