Mrv1652312081619462D          

 35 37  0  0  0  0            999 V2000
   -2.7436   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -2.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    2.1945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    0.5445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000999

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCS(O)(=O)=O.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S.C2H6O6S2/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;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)

> <INCHI_KEY>
SWOUGRBFXFILIB-UHFFFAOYSA-N

> <FORMULA>
C22H30ClN3O6S3

> <MOLECULAR_WEIGHT>
564.13

> <EXACT_MASS>
563.0985269

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84550416208686

> <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; ethane-1,2-disulfonic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.382119821333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.988642016898769

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.8064

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compro; ethanedisulfonic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000999

> <NAME>
Prochlorperazine edisylate

> <DRUG_DRUGBANK_ID>
DB00433

> <DRUG_NAME>
Prochlorperazine

> <CAS_NUMBER>
1257-78-9

> <UNII>
PG20W5VQZS

$$$$