192
  Mrv0541 02231214302D          

 23 25  0  0  0  0            999 V2000
    6.8716    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00192

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)

> <INCHI_KEY>
UCEWGESNIULAGX-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O

> <MOLECULAR_WEIGHT>
308.4174

> <EXACT_MASS>
308.1888634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996063489515221

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55943721524806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{3-[(propan-2-yl)amino]propyl}-9H-fluorene-9-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.262375880333332

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.505978990594087

> <JCHEM_PKA_STRONGEST_BASIC>
10.404717133138073

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
94.04620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00192

> <SECONDARY_ACCESSION_NUMBERS>
APRD01032

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indecainide

> <SYNONYMS>
Indecainida; Indecainide; Indecainidum

> <INTERNATIONAL_BRANDS>
Decabid

> <SALTS>
Indecainide hydrochloride

$$$$