Mrv1652309241721312D          

 24 27  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11725

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2=C(C1)C1=CC(C)=CC=C1N2CCC1=CC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3

> <INCHI_KEY>
JNODQFNWMXFMEV-UHFFFAOYSA-N

> <FORMULA>
C21H25N3

> <MOLECULAR_WEIGHT>
319.452

> <EXACT_MASS>
319.204847817

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59804615211325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)-2-methylpyridine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.408522259333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.166283056454152

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
100.72479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latrepirdine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11725

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Latrepirdine

> <SYNONYMS>
Dimebon; Latrepirdine

$$$$