5358
  -OEChem-02072011303D

 41 42  0     0  0  0  0  0  0999 V2000
    3.1175    1.1281   -0.4074 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.2319   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    1.9869   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -3.1312   -0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    2.1539   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    2.1086    0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.1326    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.2165    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.0212    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -2.4802   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.7511    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    1.0097   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.3357    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.3250   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.1765    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -2.9091   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -2.0184    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    3.0960   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.8230    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.5641    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -0.3358    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.5033    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.4808   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    1.3378   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.6535    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -2.6732   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -0.3766    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.8578    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -4.0688   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -3.8956   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -2.3344    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    2.6046   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    3.5156   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607    3.9229   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.7746    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    3.0424    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    2.2434    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    2.7383    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    2.3830    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    1.1054   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.8352    1.1698 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  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

> <INCHI_KEY>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O2S

> <MOLECULAR_WEIGHT>
295.4

> <EXACT_MASS>
295.135447621

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970462644693793

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30534147815051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7419288613400098

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140195724720275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244987975521886

> <JCHEM_PKA_STRONGEST_BASIC>
9.536988551879368

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
82.08419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$