5328769
  -OEChem-02282214193D

 39 40  0     1  0  0  0  0  0999 V2000
    1.1908   -0.4590    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -1.4434    0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845    1.1126   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.1711   -0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.9344   -2.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.4520    0.1467 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1170   -0.2120    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -2.6154   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.0277    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    0.7106   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.6892    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    1.1149    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.8531   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.4555    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    2.0553   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.2839    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.0062    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.7269    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    1.5632    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -0.4516    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    1.8384   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    0.8311   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.7189   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -1.7695    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -2.3721   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -2.8717   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.5061   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.3008   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.7552    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    0.5710   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    1.2720    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    2.5837   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.9445   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    0.1853    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -1.7286    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    2.3568    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    2.8421   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251   -1.0767    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    2.0479   -0.7299 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>
DB16763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C(\C#N)C(O)=N[C@@]([H])(C)C1=CC=CC=C1)C1=CC(O)=C(O)C=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-/m0/s1

> <INCHI_KEY>
UMGQVUWXNOJOSJ-DGGAMASNSA-N

> <FORMULA>
C18H16N2O3

> <MOLECULAR_WEIGHT>
308.337

> <EXACT_MASS>
308.116092383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05369799327795943

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47095275464382

> <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-[(1S)-1-phenylethyl]prop-2-enimidic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.718199959333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.508641275463926

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.456007814245573

> <JCHEM_PKA_STRONGEST_BASIC>
2.1016265296553986

> <JCHEM_POLAR_SURFACE_AREA>
96.84

> <JCHEM_REFRACTIVITY>
88.3473

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

$$$$