2883
  -OEChem-10051719113D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.6024   -1.3080   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -1.1041   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.2010    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.5446   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.2166   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.1791    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.6186   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.0835   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -3.1892    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2108   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.0460    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    1.4982    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.8655   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    1.4072    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.8802    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -3.0178   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -2.6982   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.1681    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.4453   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -2.7714    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -3.0374    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -4.2663    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -1.2860   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.0294   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.2991   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.3696    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.1732    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    1.5125   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.7744    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    3.1698    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    3.4582   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    3.1520   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00265

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3

> <INCHI_KEY>
DNTGGZPQPQTDQF-UHFFFAOYSA-N

> <FORMULA>
C13H17NO

> <MOLECULAR_WEIGHT>
203.2802

> <EXACT_MASS>
203.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5042709146503836e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.071571240126218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(2-methylphenyl)but-2-enamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.088179597666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6013186796123011

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
64.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$