1246
  Mrv0541 02231215212D          

 21 23  0  0  1  0            999 V2000
    3.6959   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimeprazine

> <SYNONYMS>
Alimemazine; Methylpromazine; Trimeperazine

> <SALTS>
Trimeprazine tartrate

> <BRANDS>
Alimezine; Dosegran; Doxergan; Dysedon; Imakol; Panectyl; Repetin; Teralen; Theralene; Vallergan

> <CHEMICAL_FORMULA>
C18H22N2S

> <MOLECULAR_WEIGHT>
298.446

> <EXACT_MASS>
298.150369404

> <IUPAC_NAME>
dimethyl[2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.41

> <ALOGPS_LOGS>
-4.5

> <JCHEM_POLARIZABILITY>
34.83

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.37

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

$$$$