36688246
  -OEChem-10061700053D

 33 34  0     0  0  0  0  0  0999 V2000
    0.2849    2.0692   -0.1126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    2.2465    1.2240 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3735    3.0111   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    1.9289   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.6225    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.7175    0.0601 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.5246    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3075   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    0.0642    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -0.7111   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.6751    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.4899   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.9185    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.4116   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.8317    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.9969    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.9159    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    0.0879    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -1.5273    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.3781   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.2096   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    1.1040    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.0050    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.3002   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    0.3283   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -1.6870    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.3299   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -2.8373    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.3037   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -2.9719    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.8688   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -0.0944    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.8488    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB06231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(N2CCNCC2)C(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)

> <INCHI_KEY>
DCDFLGVJWQIRGH-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O3S

> <MOLECULAR_WEIGHT>
256.32

> <EXACT_MASS>
256.088163557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.020294369490262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(piperazin-1-yl)benzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
0.021262417497881648

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7196944443875415

> <JCHEM_PKA_STRONGEST_BASIC>
8.836772467655623

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
66.90570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caldaret

> <JCHEM_VEBER_RULE>
0

$$$$