1403
  Mrv0541 02231215282D          

 23 25  0  0  1  0            999 V2000
   12.2932  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -13.6971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1806  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1806   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6243   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030  -12.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0098  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  0  0  0  0
  7 10  1  0  0  0  0
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  9  8  1  0  0  0  0
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  8  5  1  0  0  0  0
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  3  6  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  1  2  0  0  0  0
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  1  2  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3041

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <FORMULA>
C19H24N2OS

> <MOLECULAR_WEIGHT>
328.472

> <EXACT_MASS>
328.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.765685745522234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methotrimeprazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3041

> <NAME>
Methotrimeprazine

> <CAS>
60-99-1

> <SYNONYMS>
(-)-(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine; (-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine; 2-Methoxytrimeprazine; Levomepromazina; Levomepromazine; Levomepromazinum; Levoprome; Neurocil; Nosinan; Nozinan

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Non-Narcotic; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

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