896
  -OEChem-10051719293D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.3636    3.0246    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6738    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.3711   -0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.6100   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7944    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6075    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.8778    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.9972   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.8618    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.8247    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.7654    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.0792   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    1.6950    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    1.2770   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.5423   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6577   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3879    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.8116    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.0685    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -3.9263    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.9117    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -2.6566   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.9350   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.0364    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.4036   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.0117   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6075   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    2.6144   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.5023   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.6892   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    4.4796    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1112    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9900    1.8672 H   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
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$