68713
  -OEChem-10051722083D

 36 39  0     0  0  0  0  0  0999 V2000
    4.7468   -0.0351    0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.0747   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    0.6088    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.7252   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -0.1784   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -1.0837    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    2.2151   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.0144   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.3483    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.4777   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.9438    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -2.5088    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.7710   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.7005    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.0219   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.4274    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    0.3027    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.6409   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -1.4209    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.3965   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    3.0857    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    1.9932    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.7327    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -3.1630   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -2.7438    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.8773   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -3.7270   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.7553    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    3.0670   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    1.3483   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.1359    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.3486   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.4084   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.8290    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -1.5073    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -1.9955   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)N1CCN(C)C3=NCCC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3

> <INCHI_KEY>
GVXBHSBKKJRBMS-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O

> <MOLECULAR_WEIGHT>
255.321

> <EXACT_MASS>
255.137162179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92907089569768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,9(16),10(15),11,13-pentaene

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6101073003333342

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.947537764264935

> <JCHEM_POLAR_SURFACE_AREA>
29.759999999999998

> <JCHEM_REFRACTIVITY>
75.9461

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metralindole

> <JCHEM_VEBER_RULE>
1

$$$$