76961482
  -OEChem-10051722053D

 44 46  0     1  0  0  0  0  0999 V2000
    0.1816    1.2515    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.1289    0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    2.4211   -1.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.6965    1.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4363    0.0450    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -1.6512    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    0.3030    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.2751   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -1.3977    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    0.8904   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -2.7456   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    1.6014   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -1.9607   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.5027    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -3.4606   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -3.0650   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.2501   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.8757    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.3703   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.4962   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    3.1307   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    1.7434   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.6643    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.7042    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -1.8994    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -2.1550    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6818    3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    1.6515    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    0.2687   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -3.0363    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    2.2321    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    0.8575   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.6595   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -4.3172   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -3.6121   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.8298   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.3318   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.5027    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -0.2190   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    3.5667    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915    3.8046   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    2.4374   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    3.7421   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.2259   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBGWAZBZXJBYQD-IBGZPJMESA-N/SDF?record_type=3d

> <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

$$$$