Mrv0541 08261312312D          

 30 31  0  0  0  0            999 V2000
    3.3682   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.0884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    1.2154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.2136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -2.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
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 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26  9  1  0  0  0  0
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 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000569

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H

> <INCHI_KEY>
BXDAOUXDMHXPDI-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2F3N3S

> <MOLECULAR_WEIGHT>
480.417

> <EXACT_MASS>
479.117658566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9070181386560996

> <JCHEM_AVERAGE_POLARIZABILITY>
42.025870106986474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.655923626666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.989157008062279

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
110.9753

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000569

> <NAME>
Trifluoperazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00831

> <DRUG_NAME>
Trifluoperazine

> <CAS_NUMBER>
440-17-5

> <UNII>
6P1Y2SNF5V

$$$$