Mrv0541 08261312252D          

 21 22  0  0  0  0            999 V2000
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   -2.6793    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8931   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.5569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
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 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
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 18  1  1  0  0  0  0
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 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000147

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H

> <INCHI_KEY>
JIVSXRLRGOICGA-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>
0.9936864650703573

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09495416364349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine hydrochloride

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.9309555659999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697678662742

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.95149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000147

> <NAME>
Promazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00420

> <DRUG_NAME>
Promazine

> <CAS_NUMBER>
53-60-1

> <UNII>
U16EOR79U4

$$$$