3089
  -OEChem-10051721593D

 51 53  0     1  0  0  0  0  0999 V2000
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    0.5968   -3.8025   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9654   -1.5994    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWNWVCJGUMZDIU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3

> <INCHI_KEY>
VWNWVCJGUMZDIU-UHFFFAOYSA-N

> <FORMULA>
C19H25N3O2S2

> <MOLECULAR_WEIGHT>
391.55

> <EXACT_MASS>
391.138819405

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7854832140316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulfonamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.3409537526666657

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.991057515337458

> <JCHEM_POLAR_SURFACE_AREA>
43.86

> <JCHEM_REFRACTIVITY>
110.45619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethothiazine

> <JCHEM_VEBER_RULE>
0

$$$$