54676038
  -OEChem-10051719113D

 37 40  0     0  0  0  0  0  0999 V2000
    2.4050   -1.8146    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.8164    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.9620   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.9684   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -2.4066   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.4040   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.0057   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.2094   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.2046   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.7029   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.6990   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.3916   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.3918   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.8644    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.8616    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.5530   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.5548   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -1.2945    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.2957    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.2342    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    1.2408    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.9388    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -0.9338    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.3250    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    0.3327    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.8513   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.8378   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -2.2910   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    2.2902   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.2285    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -2.2198    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -1.6441    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.6500    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.6091    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.5984    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.1186   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -2.1248   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 32  1  0  0  0  0
 24 35  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

> <INCHI_KEY>
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.295

> <EXACT_MASS>
336.063388116

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9756968944931392

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31505969606291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.9424318436666665

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.758508621843093

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.663223477127414

> <JCHEM_PKA_STRONGEST_BASIC>
-6.82177842053025

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
89.19280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$