1069
  Mrv0541 02231215132D          

 20 22  0  0  1  0            999 V2000
    3.6958   -1.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01069

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Promethazine

> <SYNONYMS>
Isopromethazine; Lilly 1516; Proazaimine; Proazamine; Promazinamide; Prometazine; Promethazin; Promethazine Hcl; Promethiazine; Promezathine; Prothazin; Prothazine

> <BRANDS>
Allergan; Aprobit; Avomine; Dimapp; Diphergan; Diprazine; Diprozin; Dorme; Duplamin; Fargan; Fellozine; Fenazil; Fenergan; Fenetazina; Genphen; Hiberna; Histargan; Iergigan; Isophenergan; Lercigan; Lergigan; Mymethazine Fortis; Phargan; Phenargan; Phencen; Phenergan; Phenergan Fortis; Phensedyl; Pilpophen; Pipolphen; Procit; Prometasin; Prometazin; Prometh Fortis; Prometh Plain; Promethacon; Promethaine; Promethegan; Prorex; Protazine; Provigan; Pyrethia; Pyrethiazine; Remsed; Romergan; Tanidil; Thiergan; Valergine; Vallergine; Zipan-25

> <CHEMICAL_FORMULA>
C17H20N2S

> <MOLECULAR_WEIGHT>
284.419

> <EXACT_MASS>
284.13471934

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/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

> <INCHI_KEY>
InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.29

> <ALOGPS_LOGS>
-4.1

> <JCHEM_POLARIZABILITY>
32.38

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.5

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

$$$$