Mrv0541 08261312252D          

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    2.3578    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2143   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    1.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000427

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H

> <INCHI_KEY>
XXPDBLUZJRXNNZ-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN2S

> <MOLECULAR_WEIGHT>
320.88

> <EXACT_MASS>
320.111397079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910969200452052

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895291499133666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.287570851666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.046575852890253

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000427

> <NAME>
Promethazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01069

> <DRUG_NAME>
Promethazine

> <CAS_NUMBER>
58-33-3

> <UNII>
R61ZEH7I1I

$$$$