54727985
  -OEChem-10051721053D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.9555    1.1766    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.4103    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -1.5875   -1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.4767   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    2.6060    1.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.3418    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -0.6233    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -1.2472    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.8349   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.4251    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.2010   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.9437    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    0.1532    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.9759    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.1063   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -2.2156    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -1.1672    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    0.9557   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.3192    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    2.2775   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    0.3041    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -0.3664   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    0.1070   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    1.5740    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -2.1602    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    1.5542   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    1.4660    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.7914   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.7196    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    2.0236   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -3.2438    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5633   -1.4231    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.3571   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    0.2841   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9081    0.5277    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699    2.9912    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288    2.7248   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7851    2.1468   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.1995   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963    1.0742   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796   -0.6224   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -1.8335   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 42  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07561

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

> <INCHI_KEY>
RPILZQUCBKIPAZ-AQTBWJFISA-N

> <FORMULA>
C19H18N2O3

> <MOLECULAR_WEIGHT>
322.3578

> <EXACT_MASS>
322.131742452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8043690779733371

> <JCHEM_AVERAGE_POLARIZABILITY>
35.385872205913365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-N-{3'-ethoxy-[1,1'-biphenyl]-4-yl}-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.107396768666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.070969334882443

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.385984549537356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052045741037007

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.76710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$