1864
  -OEChem-10271711073D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.9295   -2.3117   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -0.8809    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -1.6878   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.9217    0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.1865    0.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.8479   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.9440   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.5540   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.6424    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.0555    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.0314    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.4058   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    1.0563    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.0052   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.2836    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.4495    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -2.5498    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -3.2924    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.4619   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.8237   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.9980    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.8574   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.7684    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    3.6552    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.9767   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    1.6224    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.1042    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -1.7904   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -3.4099    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -2.8428    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -2.2284    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -4.2729   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -3.1079    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.2986    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)

> <INCHI_KEY>
OMYMRCXOJJZYKE-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O3

> <MOLECULAR_WEIGHT>
248.2777

> <EXACT_MASS>
248.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.646859401149143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8440474656666671

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.886864613475758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2938998035411

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5686525238652784

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
68.26080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxymelatonin

> <JCHEM_VEBER_RULE>
0

$$$$