Mrv1652309231722062D          

 17 18  0  0  0  0            999 V2000
    4.5615   -4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -4.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -1.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -2.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  2  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01065

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2NC=C(CCNC(C)=O)C2=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>
DRLFMBDRBRZALE-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2

> <MOLECULAR_WEIGHT>
232.2783

> <EXACT_MASS>
232.121177766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.649878848425523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.59127620174317

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795496949109147

> <JCHEM_PKA_STRONGEST_BASIC>
-1.568617764839225

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00742; DB08189

> <DRUG_GROUPS>
approved; nutraceutical; vet_approved

> <GENERIC_NAME>
Melatonin

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

> <PRODUCTS>
Amerix Melatonin; Circadin; Essential Oil; Hypnosom; Medi-doze Rx Sleep Aid; Medi-doze Sleep Aid; Melatonin; Melatonin Neurim; Melatonin Rapid Release Gelcaps 10 mg; Melatonin Rapid Release Gelcaps 5 mg; Safrel Melatonin; Slenyto

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

$$$$