Mrv0541 02241204132D          

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   -0.6166    3.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1687    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  5 27  1  0  0  0  0
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  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2378

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CCC(=O)NC2C3OC4=CC=C(C)C=C4C3(C)CCC2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O3/c1-15-4-5-18-16(14-15)22(2)8-6-17(26)20(21(22)28-18)23-19(27)7-9-25-12-10-24(3)11-13-25/h4-5,14,20-21H,6-13H2,1-3H3,(H,23,27)

> <INCHI_KEY>
IQRFTIWMGLZYTL-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O3

> <MOLECULAR_WEIGHT>
385.4998

> <EXACT_MASS>
385.236541873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.228943843980744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,12-dimethyl-5-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-6-yl}-3-(4-methylpiperazin-1-yl)propanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.9809251883333343

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.98057615890907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.581239812272518

> <JCHEM_PKA_STRONGEST_BASIC>
7.896881771067828

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
108.58869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,12-dimethyl-5-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-6-yl}-3-(4-methylpiperazin-1-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2378

> <NAME>
Taziprinone

> <CAS>
79253-92-2

> <SYNONYMS>
N-[(4R,4aR,9bS)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-(4-methylpiperazin-1-yl)propanamide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Amine; Dibenzofuran; Ether; Amide; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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