246
  Mrv1909 02032023572D          

 29 33  0  0  0  0            999 V2000
    5.8073    3.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -0.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02984

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(CCN2CCN(CC2)C2=NS(=O)C3=CC=CC=C23)C=C2CC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN4O2S/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)29(28)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

> <INCHI_KEY>
XYYQWGUKBVTGJQ-UHFFFAOYSA-N

> <FORMULA>
C21H21ClN4O2S

> <MOLECULAR_WEIGHT>
428.94

> <EXACT_MASS>
428.1073748

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0073942916052427

> <JCHEM_AVERAGE_POLARIZABILITY>
45.727464432187276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl}-1lambda4,2-benzothiazol-1-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9514445659999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.045017804209593

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207714950275824

> <JCHEM_PKA_STRONGEST_BASIC>
6.268758445382585

> <JCHEM_POLAR_SURFACE_AREA>
65.01

> <JCHEM_REFRACTIVITY>
118.7158

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[2-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)ethyl]piperazin-1-yl}-1lambda4,2-benzothiazol-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02984

> <NAME>
Ziprasidone Sulfoxide

> <UNII>
5VV7CA4473

$$$$