DQO
  Mrv0541 02231216312D          

 33 37  0  0  0  0            999 V2000
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   -0.3316   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3829    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3316   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3829    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.9575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -4.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3316    1.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4750    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02873

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C(F)=C1)C1=C2CNC(=O)N(C2=CC(=C1)N1CCNCC1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

> <INCHI_KEY>
YAWZIQKDHQIHOS-UHFFFAOYSA-N

> <FORMULA>
C24H20Cl2F2N4O

> <MOLECULAR_WEIGHT>
489.345

> <EXACT_MASS>
488.098223106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863835569556026

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25379844361985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
5.087172621666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378939967543493

> <JCHEM_PKA_STRONGEST_BASIC>
8.859982180482058

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
126.30509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02873

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One

$$$$