1071
  Mrv0541 02231215132D          

 23 27  0  0  1  0            999 V2000
    3.6958   -2.9819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0899   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3019   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01071

> <DATABASE_NAME>
drugbank

> <SMILES>
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

> <INCHI_KEY>
HOKDBMAJZXIPGC-UHFFFAOYSA-N

> <FORMULA>
C20H22N2S

> <MOLECULAR_WEIGHT>
322.467

> <EXACT_MASS>
322.150369404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.975990020754007

> <JCHEM_AVERAGE_POLARIZABILITY>
35.849446399643746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-({1-azabicyclo[2.2.2]octan-3-yl}methyl)-10H-phenothiazine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.194801120666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.60905359210875

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
99.05430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01071

> <SECONDARY_ACCESSION_NUMBERS>
APRD00386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mequitazine

> <SYNONYMS>
Mequitazina; Mequitazine; Mequitazinum

> <INTERNATIONAL_BRANDS>
Kitazemin; Metaplexan; Mircol; Primalan; Zesulan

$$$$