Mrv2104 06072104342D          

 24 25  0  0  0  0            999 V2000
    2.4751   -1.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -0.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    2.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001884

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

> <INCHI_KEY>
QQEILXDLZRLTME-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O6S

> <MOLECULAR_WEIGHT>
328.34

> <EXACT_MASS>
328.072907417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000052077787

> <JCHEM_AVERAGE_POLARIZABILITY>
32.011715607478266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.3980225578597383

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.017672256033503

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.042946160189616

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3913380034951062

> <JCHEM_POLAR_SURFACE_AREA>
117.72

> <JCHEM_REFRACTIVITY>
78.25260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-sulphatoxymelatonin

> <JCHEM_VEBER_RULE>
0

$$$$