397
  -OEChem-02102012093D

 23 24  0     0  0  0  0  0  0999 V2000
    2.4494   -0.3498    1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    2.0451    0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.8356   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.1112   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.6137   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.8103    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.0574   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.9365   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -1.4669   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.4423    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.8496   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.9080    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.3842    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.8056   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.8064   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    2.8107   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    2.9068    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.2142   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    1.1745    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.8939   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -1.2273    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.8590   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -1.1623    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$