Mrv1652309121709242D          

 20 21  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00926

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

> <INCHI_KEY>
UCAJZNVFRVLULS-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O5S

> <MOLECULAR_WEIGHT>
298.315

> <EXACT_MASS>
298.062342258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.63780998260667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.1189699458071132

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.127673200439602

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.946322712776797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3328015776822082

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
71.78940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00926

> <NAME>
N-Acetyl-5-hydroxytryptamine sulfate

> <UNII>
6H27MNZ6FP

$$$$