11259
  -OEChem-10061700273D

 42 43  0     0  0  0  0  0  0999 V2000
    1.2486   -2.2502   -0.1979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -0.9290    1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -2.7598    1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.0768   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.6516   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -1.6415   -0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    1.8871    1.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.0259    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.4934    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.3907    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    2.1734   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    0.2924   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.8041   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.0548    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.7674   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.0327    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.3679   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    1.1374    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.5547   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.8021   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    2.8037   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -0.4174    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.7416    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.9065    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -0.0890    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -1.4772    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    1.8869   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    3.2607   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.0685   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.1129   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054    2.2269   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    2.2526   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7602   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.7445   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.3505    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -0.9348   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    1.1136   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    3.6737   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    2.7326    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    2.9854   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.7389    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.5690    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1N)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)

> <INCHI_KEY>
XXYTXQGCRQLRHA-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3S

> <MOLECULAR_WEIGHT>
311.4

> <EXACT_MASS>
311.130362722

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.50851332762117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-amino-4-methylbenzenesulfonyl)-1-cyclohexylurea

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9417813903333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.132556060867163

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.324815845953748

> <JCHEM_PKA_STRONGEST_BASIC>
2.2080256846160404

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
82.11099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metahexamide

> <JCHEM_VEBER_RULE>
0

$$$$