12940818
  -OEChem-04232118043D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.2118   -1.5542   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.4946    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    0.6060    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -1.2480    1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    0.7869   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.8105   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.8649   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.1909    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.9191   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -0.6184   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.5707    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.2610   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.1738   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.0579    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.6897   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -2.4190    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -1.3622    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.2917   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -1.3563   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.3831    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.9152   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2640   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    3.7985   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    3.7268    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    3.4234   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -3.0157   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    0.7494    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.4250    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -3.4344    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -1.5530    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -1.3339   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.2603   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.3445   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    0.5374    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-7H,8H2,1-2H3,(H,19,20)/b9-7+

> <INCHI_KEY>
HRXALBJWEAUTGI-VQHVLOKHSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.284

> <EXACT_MASS>
270.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001668356928062631

> <JCHEM_AVERAGE_POLARIZABILITY>
27.90689371194721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)but-2-enoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.6922571383333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.551021944831582

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7776385689925207

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224370620345099

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
75.8162

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$