22530
  -OEChem-10061700313D

 41 44  0     1  0  0  0  0  0999 V2000
    0.0694    0.2433    0.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -2.1608   -0.5918 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.6531    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.0028   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -2.1068    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -0.7023   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -2.6920    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.3723   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.4951    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.0655    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    2.5246   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    2.7163    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -2.8724   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.4392    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.7514   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    3.8434   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.5502    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.7684    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2040   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -2.1146   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -1.1284   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.6028    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.3187    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.4872    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.3273   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -3.7836    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.4684    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.8739    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.7984    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    2.4691   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    2.8138    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -2.5086   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -2.7564   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -3.9419   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    4.6424   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    4.8076    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.5891    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -2.5543    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    0.9711   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.1532   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -1.3985   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

> <INCHI_KEY>
FQQIIPAOSKSOJM-UHFFFAOYSA-N

> <FORMULA>
C19H20N2

> <MOLECULAR_WEIGHT>
276.383

> <EXACT_MASS>
276.162648652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54270733603421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.692741922999999

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.204177901312038

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
88.49400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebhydrolin

> <JCHEM_VEBER_RULE>
1

$$$$