39763
  -OEChem-07102017183D

 18 18  0     0  0  0  0  0  0999 V2000
    3.5933   -0.6986   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -0.5482    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.9544    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    0.5760    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.5355    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.8659    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    1.1201   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.2791    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.3179   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0288    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.4476   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    2.5934   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.6284    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    1.8300   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -2.3356    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.5531   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -1.4126   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.2996   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

> <INCHI_KEY>
URNSECGXFRDEDC-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.1467

> <EXACT_MASS>
149.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9138474166061284e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
14.654827984956187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.5732803076666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.138519070447078

> <JCHEM_PKA_STRONGEST_BASIC>
-0.308571556176661

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
42.451800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosterol

> <JCHEM_VEBER_RULE>
0

$$$$