11778526
  -OEChem-06251918313D

 33 34  0     0  0  0  0  0  0999 V2000
    3.0808    0.7792   -0.3505 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.1547   -1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    1.8780   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1630    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.8433   -1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -2.3530   -0.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    1.4296    0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.7127    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.7816    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.9885   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.3255    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.1371    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.0984    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.0542    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.6834   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -1.3546   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.9488    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0015   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    0.6003    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.8856    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.5482    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    0.8941    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.5792   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -3.6742   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.2309   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027   -1.4675   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.3349    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.7948    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    2.0521    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    1.2372    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    0.1446   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.1726    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    3.8423   -0.4450 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  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)

> <INCHI_KEY>
HFYQCRQPYYPRAT-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O4S

> <MOLECULAR_WEIGHT>
282.31

> <EXACT_MASS>
282.067428113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.825607033196082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.301599167

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.23659556505566

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8415679011180526

> <JCHEM_POLAR_SURFACE_AREA>
99.26

> <JCHEM_REFRACTIVITY>
70.0941

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$