246
  Mrv1909 02042018102D          

 29 32  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
   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
    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
    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
    2.9493   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -0.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -1.3044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 13  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02993

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=CC=CC=C1C(=N)N1CCN(CCC2=C(Cl)C=C3NC(=O)CC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN4OS/c1-29-20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)

> <INCHI_KEY>
NHUDBVVEHOSVCD-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN4OS

> <MOLECULAR_WEIGHT>
428.98

> <EXACT_MASS>
428.1437603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0084358782674983

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70164431344888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.6246198420000004

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.045017826138544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209219924871237

> <JCHEM_PKA_STRONGEST_BASIC>
9.746814576005224

> <JCHEM_POLAR_SURFACE_AREA>
59.43000000000001

> <JCHEM_REFRACTIVITY>
134.30810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02993

> <NAME>
S-Methyl-dihydro-ziprasidone

> <UNII>
KT78NQS9NT

$$$$