Mrv1909 11232018472D          

 35 36  0  0  0  0            999 V2000
   -0.9497    2.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    4.1228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.4188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -3.2642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -3.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -3.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -3.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -4.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
  3  5  1  0  0  0  0
 25 24  1  0  0  0  0
 18 10  2  0  0  0  0
  9 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13 15  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 14 16  1  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003068

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)

> <INCHI_KEY>
BTOOUKJFDLARFG-UHFFFAOYSA-N

> <FORMULA>
C22H32ClN3O6S3

> <MOLECULAR_WEIGHT>
566.14

> <EXACT_MASS>
565.114177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9069180422440141

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23783211551545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(methanesulfonic acid)

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.382119821333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.988642016898769

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.80640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptaminol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003068

> <NAME>
Prochlorperazine mesilate

> <DRUG_DRUGBANK_ID>
DB00433

> <DRUG_NAME>
Prochlorperazine

> <CAS_NUMBER>
51888-09-6

> <UNII>
531SH87H9N

$$$$