Mrv1572004121615012D          

 22 24  0  0  0  0            999 V2000
   -1.0149    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    1.4675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1784    1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    0.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19 13  1  6  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09188

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCC[C@]1(C)C(=O)N(C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
HBGWAZBZXJBYQD-IBGZPJMESA-N

> <FORMULA>
C19H22N2O

> <MOLECULAR_WEIGHT>
294.398

> <EXACT_MASS>
294.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.895945341764644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-methyl-3-[3-(methylamino)propyl]-1-phenyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.471232595000001

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.242700738958375

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
89.11669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amedalin

> <SYNONYMS>
3-methyl-3-(3-(methylamino)propyl)-1-phenyl-2-indolinone

$$$$