Mrv0541 05091313522D          

 18 20  0  0  0  0            999 V2000
    1.1751    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    2.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    3.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   -0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  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  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060069

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC3N(CCC23O)C(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3

> <INCHI_KEY>
VADOSKJWFKUPQF-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O3

> <MOLECULAR_WEIGHT>
248.2777

> <EXACT_MASS>
248.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.623067499870068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3a-hydroxy-5-methoxy-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-yl}ethan-1-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.20713452333333277

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.429070667920502

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004028145839769

> <JCHEM_PKA_STRONGEST_BASIC>
1.9122664614430658

> <JCHEM_POLAR_SURFACE_AREA>
61.80000000000001

> <JCHEM_REFRACTIVITY>
67.04600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3a-hydroxy-5-methoxy-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-1-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060069

> <GENERIC_NAME>
cyclic 3-Hydroxymelatonin

$$$$