9932353
  -OEChem-02042013103D

 54 57  0     0  0  0  0  0  0999 V2000
   -2.5302   -1.6803   -2.1816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -2.0598   -1.2648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7313   -0.2051    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    1.2679   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    1.3413   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -1.1332    0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    1.4666   -1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.8732   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.9373    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.5800   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.6457    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    0.6167    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.0398   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.3923   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    1.0360   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480    0.4785    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    1.0715    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -0.7527   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.8468   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758    0.1804    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    0.9554    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.4389   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220   -0.1732    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.1899    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    0.8384    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -1.9420    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    0.0861    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.3039    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -3.0814   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.2148   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.1617   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -0.1476    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    1.2565    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.1940   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.6594   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.3495    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    2.7318    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.9040    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -0.4759    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    2.1323   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.8294   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    2.0294    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250    1.0430    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0138    1.8879    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -2.3969   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -1.9958   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.0643   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    1.9207    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -3.0256    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.5829    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -1.8891    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -3.5948   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -3.8393    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -2.4642    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
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  4  9  1  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02993

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHUDBVVEHOSVCD-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$