Mrv1652306031606252D          

 29 32  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    5.0013    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
    2.1434   -0.4125    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
    4.2868    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
    0.7145    2.0625    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   -1.2375    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -2.4750    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
    0.7145    1.2375    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
   -0.0000    0.8250    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
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.0000   -0.0000    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  1  0  0  0  0
  5  4  2  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
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  2  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13213

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3

> <INCHI_KEY>
DVLBYTMYSMAKHP-UHFFFAOYSA-N

> <FORMULA>
C24H31N3OS

> <MOLECULAR_WEIGHT>
409.59

> <EXACT_MASS>
409.218783804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63263244341073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.480827175666665

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.29327777725598

> <JCHEM_PKA_STRONGEST_BASIC>
7.859010364313108

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
124.63229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butaperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13213

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Butaperazine

> <SYNONYMS>
Butaperazine

$$$$