Mrv0541 08261312332D          

 36 36  0  0  0  0            999 V2000
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    2.4377    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4986   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8576   -1.4081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -4.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    3.3540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2241    4.0214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -7.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14  5  1  0  0  0  0
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 22 17  1  0  0  0  0
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 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000811

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.CS(O)(=O)=O.OC1=NC2=C(C1)C=C(CCN1CCN(CC1)C1=NSC3=CC=CC=C13)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2

> <INCHI_KEY>
WLQZEFFFIUHSJB-UHFFFAOYSA-N

> <FORMULA>
C22H31ClN4O7S2

> <MOLECULAR_WEIGHT>
563.087

> <EXACT_MASS>
562.132268453

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6018063806443651

> <JCHEM_AVERAGE_POLARIZABILITY>
44.776188998761484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-3H-indol-2-ol methanesulfonic acid trihydrate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
2.5962064874068216

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.719248305756885

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327172975929094

> <JCHEM_PKA_STRONGEST_BASIC>
7.176468246451256

> <JCHEM_POLAR_SURFACE_AREA>
51.96000000000001

> <JCHEM_REFRACTIVITY>
117.47989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000811

> <NAME>
Ziprasidone mesylate trihydrate

> <DRUG_DRUGBANK_ID>
DB00246

> <DRUG_NAME>
Ziprasidone

> <CAS_NUMBER>
199191-69-0

> <UNII>
3X6SAX83JZ

$$$$