Mrv1909 10022014442D          

 30 32  0  0  0  0            999 V2000
   -2.8364   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -0.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.3242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.2731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -1.4427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000810

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN4OS.ClH.H2O/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;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2

> <INCHI_KEY>
ZCBZSCBNOOIHFP-UHFFFAOYSA-N

> <FORMULA>
C21H24Cl2N4O2S

> <MOLECULAR_WEIGHT>
467.41

> <EXACT_MASS>
466.0997026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9974336375237147

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43597120734414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one hydrate hydrochloride

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.304046458666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.045017804258528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207718072306207

> <JCHEM_PKA_STRONGEST_BASIC>
7.087852920368588

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
116.72479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ziprasidone hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000810

> <NAME>
Ziprasidone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00246

> <DRUG_NAME>
Ziprasidone

> <CAS_NUMBER>
138982-67-9

> <UNII>
216X081ORU

$$$$