Mrv1572004221606322D          

 45 46  0  0  0  0            999 V2000
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    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
    0.1143   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1143   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0291   -1.9305    0.0000 C   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   -1.5180    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
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    1.5433    1.7820    0.0000 C   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
   -2.0291    0.5445    0.0000 Cl  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
   -0.6002   -1.9305    0.0000 N   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
    0.8288    2.1945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250   -4.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
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 13 11  1  0  0  0  0
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 19  6  2  0  0  0  0
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 45 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000998

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S.2C4H4O4/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*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
DSKIOWHQLUWFLG-SPIKMXEPSA-N

> <FORMULA>
C28H32ClN3O8S

> <MOLECULAR_WEIGHT>
606.09

> <EXACT_MASS>
605.1598639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8829631945615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
8.388642016898718

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.80639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compro; bis(maleic acid)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000998

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001627

> <NAME>
Prochlorperazine maleate

> <DRUG_DRUGBANK_ID>
DB00433

> <DRUG_NAME>
Prochlorperazine

> <CAS_NUMBER>
84-02-6

> <UNII>
I1T8O1JTL6

$$$$