Mrv1652306031607122D          

 30 33  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  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
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  2  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13784

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

> <INCHI_KEY>
MSYUMPGNGDNTIQ-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O2S

> <MOLECULAR_WEIGHT>
427.61

> <EXACT_MASS>
427.229348489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06486983076219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.520321184000001

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1212277153809

> <JCHEM_PKA_STRONGEST_BASIC>
7.866312453687412

> <JCHEM_POLAR_SURFACE_AREA>
39.18000000000001

> <JCHEM_REFRACTIVITY>
126.75379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dixyrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dixyrazine

$$$$