1065
  Mrv0541 02231215132D          

 17 18  0  0  0  0            999 V2000
    2.3645   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01065

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

> <INCHI_KEY>
InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.649878848440522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.1476127873333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
232.2783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.5912762017432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795496949109246

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409484155488886

> <JCHEM_POLAR_SURFACE_AREA>
54.120000000000005

> <JCHEM_REFRACTIVITY>
66.2799

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melatonin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01065

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Melatonin

> <SYNONYMS>
5-methoxy-N-acetyltryptamine; N-[2-(5-methoxyindol-3-yl)ethyl]acetamide; N-Acetyl-5-methoxytryptamine

> <BRANDS>
Circadin; Mela-T; Melatol; Melatonin; Nature'S Harmony; Revital Melatonin; Rx Balance; Sleep Right; Vivitas

$$$$