Mrv1572004221605162D          

 33 38  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  2  0  0  0  0
 22 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24  7  2  0  0  0  0
 24 20  1  0  0  0  0
 25  8  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13042

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2

> <INCHI_KEY>
UBAJTZKNDCEGKL-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O3S

> <MOLECULAR_WEIGHT>
459.56

> <EXACT_MASS>
459.161662851

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.486694079402625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.034809000666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180473541432402

> <JCHEM_PKA_STRONGEST_BASIC>
6.637354496857227

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
130.29919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoverine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13042

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenoverine

> <SYNONYMS>
Fenoverine

$$$$