15959407
  -OEChem-02032018573D

 50 54  0     1  0  0  0  0  0999 V2000
   -2.5304    2.2800    1.3990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -0.9747    0.4578 S   0  0  2  0  0  0  0  0  0  0  0  0
    7.3483   -1.6004   -0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0662   -0.1890   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.2428    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -1.2114    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -1.7093    0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    1.0792   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -0.4682    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.2812   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -1.0772    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -1.9085   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.6761   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -0.7313    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.8776    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -0.1701    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.4834   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748   -0.5409   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0545    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.5547   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    1.1920    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    0.8129    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974   -1.2290   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    1.7026    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.5752   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110   -0.0824   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.7311   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    2.7679   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    2.8455   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.4748    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.5787    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -0.2700   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.8799   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.4390    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -2.0645    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.9692   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.8558   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.3558   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -1.2530   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -0.2144    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -1.7759    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.1087    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -1.6479   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2601   -1.9835    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    2.7525    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.5204   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833    1.9990   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    1.7975   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.6437   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    3.7812   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 27  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$