9889695
  -OEChem-02032019063D

 51 55  0     0  0  0  0  0  0999 V2000
   -2.7710    2.2364    1.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.9133    0.2147 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -0.7990    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.3833   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360   -0.1850   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -1.2241   -0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.1839    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.6647    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242    1.0659   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646   -0.4813    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2179   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -1.0941    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -1.8473   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.6549   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -0.8424    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.7555    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    0.5434   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.1921    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.6410   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -1.0657    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -0.5500   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    1.1617    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    0.7954    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    1.6512   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541   -1.2276   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    1.8078   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.6745    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1750   -0.0846   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.8562   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    2.9333   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -0.5215    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.5757    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.1931   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.7931   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.4778    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -2.0967    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.9165   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.7613   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.3890   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -1.2072   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.2658    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.8110    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.1133   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.6051   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012   -1.6124   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009   -2.0070    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    1.8586   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    2.7180    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9499    1.9811   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    3.7470   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    3.8817   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN4O3S/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)30(28,29)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

> <INCHI_KEY>
ZVNYBRYFGRKHFN-UHFFFAOYSA-N

> <FORMULA>
C21H21ClN4O3S

> <MOLECULAR_WEIGHT>
444.93

> <EXACT_MASS>
444.1022894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10910610457816672

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12946310913611

> <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}-1lambda6,2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.169226784333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.04501780420657

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207714760278709

> <JCHEM_PKA_STRONGEST_BASIC>
6.088050393269566

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
118.1922

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 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

$$$$