13286088
  -OEChem-06251918403D

 38 39  0     0  0  0  0  0  0999 V2000
    3.2381    1.6460   -0.3222 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.8485   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    2.3548   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -3.1869   -0.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    1.7287   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    2.7492    0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.2914    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.1924    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.2586    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.3946   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.7014   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.1921    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -0.4313    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.5290   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.6476   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.6238    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.6409    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    2.6510   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    2.4613    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -0.7408    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.2762    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.1179   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    1.1554   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    0.7525    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.0013   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -4.1193   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.1862    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    1.2460    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -3.5891   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -1.8197    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    2.1093   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    3.1933   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    3.3837   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    3.3378    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.8173    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.8630    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    3.4318    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    2.4062    0.6498 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 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 37  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 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(N)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O2S/c1-16(2)6-5-11-8-15-13-4-3-10(7-12(11)13)9-19(14,17)18/h3-4,7-8,15H,5-6,9H2,1-2H3,(H2,14,17,18)

> <INCHI_KEY>
IZEQRYXPOFFPCG-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O2S

> <MOLECULAR_WEIGHT>
281.37

> <EXACT_MASS>
281.119798038

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16612955867661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.5056859449657226

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140198473649306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.040253905606674

> <JCHEM_PKA_STRONGEST_BASIC>
9.531610149780347

> <JCHEM_POLAR_SURFACE_AREA>
79.19

> <JCHEM_REFRACTIVITY>
77.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$