Mrv1909 07072115272D          

 28 30  0  0  0  0            999 V2000
   -2.8566   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  6  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  1  1  0  0  0  0
 18 20  1  0  0  0  0
  1 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  2  0  0  0  0
 19 22  1  0  0  0  0
  5 11  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 11 12  2  0  0  0  0
 24 25  1  0  0  0  0
  2  6  1  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16702

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3

> <INCHI_KEY>
GNUXVOXXWGNPIV-UHFFFAOYSA-N

> <FORMULA>
C24H31N3O

> <MOLECULAR_WEIGHT>
377.532

> <EXACT_MASS>
377.24671263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0043998540920995

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79306502887515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.437656009

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.0990901080996

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
116.98040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famprofazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Famprofazone

> <SYNONYMS>
Famprofazone

$$$$