4842
  Mrv0541 02231217572D          

 35 39  0  0  1  0            999 V2000
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    6.6001   -3.6542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    1.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    0.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6627   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6001    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8572    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2433    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04842

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)

> <INCHI_KEY>
QOYHHIBFXOOADH-UHFFFAOYSA-N

> <FORMULA>
C29H31F2N3O

> <MOLECULAR_WEIGHT>
475.5727

> <EXACT_MASS>
475.243519039

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9951389596601625

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87928975181174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.778034304

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.987692739635305

> <JCHEM_PKA_STRONGEST_BASIC>
9.312082745538273

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
135.26750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04842

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluspirilene

> <SYNONYMS>
Fluspirilene; Fluspirileno; Fluspirilenum

> <PRODUCTS>
Imap Forte Inj 10mg/ml; Imap Inj 2mg/ml

> <INTERNATIONAL_BRANDS>
Imap; lmap; Redeptin

$$$$