508
  Mrv0541 02231214442D          

 24 26  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -0.0748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -1.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -0.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00508

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
XSCGXQMFQXDFCW-UHFFFAOYSA-N

> <FORMULA>
C18H19F3N2S

> <MOLECULAR_WEIGHT>
352.417

> <EXACT_MASS>
352.122103923

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650656048

> <JCHEM_AVERAGE_POLARIZABILITY>
35.285329139831084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.808804047666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976786458706

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.92520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00508

> <SECONDARY_ACCESSION_NUMBERS>
APRD00465

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Triflupromazine

> <SYNONYMS>
10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine; 2-(Trifluoromethyl)promazine; 2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine; Fluopromazine; Triflupromazin; Triflupromazina; Triflupromazine; Triflupromazinum

> <INTERNATIONAL_BRANDS>
Vesprin

> <SALTS>
Triflupromazine hydrochloride

$$$$