Mrv1909 02102017092D          

 13 14  0  0  0  0            999 V2000
   -1.9137   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08652

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

> <INCHI_KEY>
ZOAMBXDOGPRZLP-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.1992

> <EXACT_MASS>
174.079312952

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0720805752620097e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.225110654059137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.9028134846666664

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.93598196036075

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.943467257936037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7379629363377562

> <JCHEM_POLAR_SURFACE_AREA>
58.88

> <JCHEM_REFRACTIVITY>
50.27430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indoleacetamide

> <SYNONYMS>
1H-indole-3-acetamide; 3-indoleacetamide; Indole-3-acetamide

$$$$