Mrv0541 08221314182D          

 32 33  0  0  0  0            999 V2000
    1.6909    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    0.3712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    0.0693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    1.4982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    2.4338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000288

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H

> <INCHI_KEY>
MBHNWCYEGXQEIT-UHFFFAOYSA-N

> <FORMULA>
C22H28Cl2F3N3OS

> <MOLECULAR_WEIGHT>
510.443

> <EXACT_MASS>
509.128223252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8662797517690142

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07224051636034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol dihydrochloride

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097818121176

> <JCHEM_PKA_STRONGEST_BASIC>
7.811428251633431

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.2676

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000288

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001197

> <NAME>
Fluphenazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00623

> <DRUG_NAME>
Fluphenazine

> <CAS_NUMBER>
146-56-5

> <UNII>
ZOU145W1XL

$$$$