11256720
  -OEChem-10051722513D

 44 47  0     0  0  0  0  0  0999 V2000
    2.8803    0.2983   -1.4939 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.6191   -1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.6870   -2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.2849    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -2.3551    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.4759   -0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -1.2844    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -0.0920   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -2.5878    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.4381   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.7768    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.6601   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    1.7579    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.9406    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4716   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.6410   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.9286    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    3.0180    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.5483   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.3738   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -1.7448   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.4906    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -2.2731    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.0378    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -1.4197    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -0.8888    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.4959    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    0.5230   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    0.4365   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -3.0719    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -3.2784    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -1.2778   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -1.8884   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -3.2424   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    2.0192    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.4706   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7778    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.9236    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.4956   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -2.4242   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.5682    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -3.3490    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.6265    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887   -1.8310    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 14 18  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=S(=O)(C1=CC=CC=C1)C1=CN=C2C(C=CC=C2N2CCNCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2

> <INCHI_KEY>
JJZFWROHYSMCMU-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O2S

> <MOLECULAR_WEIGHT>
353.44

> <EXACT_MASS>
353.119798038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33364897383272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.657850615666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.606275391996727

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
98.6955

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline

> <JCHEM_VEBER_RULE>
0

$$$$