Mrv0541 09131211402D          

 22 23  0  0  0  0            999 V2000
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  4  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00763

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1

> <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>
328.341

> <EXACT_MASS>
328.072906944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9494640730307458

> <JCHEM_AVERAGE_POLARIZABILITY>
31.864269786413253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.20434230493361458

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.9774157762154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0514821950628224

> <JCHEM_PKA_STRONGEST_BASIC>
3.9590470401676434

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000001

> <JCHEM_REFRACTIVITY>
78.7743

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00763

> <NAME>
6-Hydroxymelatonin sulfate

> <UNII>
XS8Z7GXT5E

$$$$