Mrv0541 09131211462D          

 28 30  0  0  0  0            999 V2000
    6.3163    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032    5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    4.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    4.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018318

> <DATABASE_NAME>
chemdb

> <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>
377.5224

> <EXACT_MASS>
377.246712629

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79303110937622

> <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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.099090109605918

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
116.98039999999999

> <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

> <NAME>
Famprofazone

> <CAS>
22881-35-2

$$$$