3326
  -OEChem-07072111273D

 59 61  0     1  0  0  0  0  0999 V2000
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    1.2218    1.9530   -1.7582 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2454    0.4617   -1.1891 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1160   -0.1790   -0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    1.7121   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    2.6330   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.9550    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.3405   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746    3.1228    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    0.7241    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.5083   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    2.4521    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.8837   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    3.7139    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.7554    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.2989   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -1.5802   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.5527   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -2.1239    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -2.4293   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -0.2415    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8185   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -3.5031    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -3.8083   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -1.2220    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -2.7989    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -4.3451   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -2.5006    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.5476   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.9856   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6514   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.9096    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    1.1422   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.0011   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    3.0892    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.0845   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.9945    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.4142   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    3.7796   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    3.2430   -3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    3.0395    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    3.9535    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    4.6438    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    2.2938    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.0649    3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    3.6555    3.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.3050   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.1134   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -0.6334   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.5012    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -2.0540   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    0.7497    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -2.0597   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -3.9211    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9397   -3.7942    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -5.4189   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -3.2640    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$