Mrv1652312081619112D          

 24 25  0  0  0  0            999 V2000
   -3.7146   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -1.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000880

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O.ClH/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);1H

> <INCHI_KEY>
NXNSCUZKMVYAJQ-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O

> <MOLECULAR_WEIGHT>
344.88

> <EXACT_MASS>
344.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.591033409865

> <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 hydrochloride

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.262375880333332

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
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>
94.04620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indecainide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000880

> <NAME>
Indecainide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00192

> <DRUG_NAME>
Indecainide

> <CAS_NUMBER>
73681-12-6

> <UNII>
M76V0B96L5

$$$$