5328772
  -OEChem-02282214153D

 39 40  0     1  0  0  0  0  0999 V2000
    1.2136    0.7135    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -2.5397   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966   -0.4232   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.2092   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.0540   -2.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    1.4112    0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0853    0.1072    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    2.4651   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -0.8686   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.0808    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.8710    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0704   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -1.2826    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.7113    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -2.2774   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.1526    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.3625    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.1056    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    1.2172    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.3039   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    1.0189    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -0.2417    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.9000   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    1.8089    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    2.6714   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    2.1383   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    3.4051   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    1.2838   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -0.7285   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.6884    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -2.8436   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352   -1.4437    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   -3.2126   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.2137    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.9378    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    2.2040    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    1.8550    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -2.4946   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2670    0.4200   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](NC(=O)C(=C\C1=CC(O)=C(O)C=C1)\C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1

> <INCHI_KEY>
UMGQVUWXNOJOSJ-KMHUVPDISA-N

> <FORMULA>
C18H16N2O3

> <MOLECULAR_WEIGHT>
308.337

> <EXACT_MASS>
308.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03581612142390305

> <JCHEM_AVERAGE_POLARIZABILITY>
32.264119719616474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.898595832333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.937774041397866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.430275458746529

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4446027561055688

> <JCHEM_POLAR_SURFACE_AREA>
93.35

> <JCHEM_REFRACTIVITY>
87.82560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

$$$$