Mrv0541 05281410052D          

 17 19  0  0  0  0            999 V2000
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08953

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=CNC2=CC=CC=C12)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2

> <INCHI_KEY>
SADQVAVFGNTEOD-UHFFFAOYSA-N

> <FORMULA>
C15H20N2

> <MOLECULAR_WEIGHT>
228.3327

> <EXACT_MASS>
228.16264865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995595375947349

> <JCHEM_AVERAGE_POLARIZABILITY>
27.586915814128368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(piperidin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.0662100519999993

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.31878029195073

> <JCHEM_PKA_STRONGEST_BASIC>
10.355899821464133

> <JCHEM_POLAR_SURFACE_AREA>
27.82

> <JCHEM_REFRACTIVITY>
71.76750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08953

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Indalpine

> <SYNONYMS>
Indalpine

> <INTERNATIONAL_BRANDS>
Upstène

$$$$