1619
  Mrv0541 02231215362D          

 20 23  0  0  1  0            999 V2000
    5.8199   -1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01619

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3

> <INCHI_KEY>
ISFHAYSTHMVOJR-UHFFFAOYSA-N

> <FORMULA>
C19H19N

> <MOLECULAR_WEIGHT>
261.3609

> <EXACT_MASS>
261.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9901087604907425

> <JCHEM_AVERAGE_POLARIZABILITY>
31.128674397934123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6197311406666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.61775690179875

> <JCHEM_PKA_STRONGEST_BASIC>
9.000432182165833

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.03330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01619

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenindamine

> <SYNONYMS>
Fenindamina; Phenindamine; Phenindaminum; Thephorin

> <SALTS>
Phenindamine tartrate

$$$$