1100
  Mrv0541 02231215142D          

 34 38  0  0  0  0            999 V2000
    7.7808    4.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596   -0.9870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246    3.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01100

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

> <INCHI_KEY>
YVUQSNJEYSNKRX-UHFFFAOYSA-N

> <FORMULA>
C28H29F2N3O

> <MOLECULAR_WEIGHT>
461.5462

> <EXACT_MASS>
461.227868975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9602990246710852

> <JCHEM_AVERAGE_POLARIZABILITY>
50.03775724133477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
5.825713468

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898585737602914

> <JCHEM_PKA_STRONGEST_BASIC>
8.383619699909323

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
132.20780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01100

> <SECONDARY_ACCESSION_NUMBERS>
APRD00218

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pimozide

> <SYNONYMS>
Pimozida; Pimozide; Pimozidum

> <PRODUCTS>
Orap; Orap Tab 10mg; PMS-pimozide; Pimozide

> <INTERNATIONAL_BRANDS>
Halomonth; Neoperidole; Opiran

$$$$