902
  Mrv0541 02231215052D          

 21 24  0  0  1  0            999 V2000
    3.6960   -1.8487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -0.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0901   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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 13 17  2  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00902

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3

> <INCHI_KEY>
HTMIBDQKFHUPSX-UHFFFAOYSA-N

> <FORMULA>
C18H20N2S

> <MOLECULAR_WEIGHT>
296.43

> <EXACT_MASS>
296.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9846869005568211

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37077404915795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.936746242333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80823505727767

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.63630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00902

> <SECONDARY_ACCESSION_NUMBERS>
APRD00713

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methdilazine

> <SYNONYMS>
Methdilazine; Methdilazinum; Metodilazina

> <INTERNATIONAL_BRANDS>
Dilosyn; Tacaryl

> <SALTS>
Methdilazine Hydrochloride

$$$$