54678486
  -OEChem-10051719213D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.0923    0.5090    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.7316   -1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    1.4166    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.4380    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.7209    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0393    0.3677    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.6964   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.5301    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -0.2905   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.5914   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.8099    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    3.1173   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.1866    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.0205   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.1811    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -1.2746   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -2.3337    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.1675   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4282    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    4.1231   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.8241    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -1.5309   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -1.1082   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    1.2440    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.3755   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.7787   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.8158    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.5411   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.6404   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -2.8451    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.5497   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -0.0968    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    4.1708   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    5.1118   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.8344   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -3.7171    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -2.0651   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.5520   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.3097    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
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 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
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 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
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 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

> <INCHI_KEY>
PJVWKTKQMONHTI-UHFFFAOYSA-N

> <FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.3279

> <EXACT_MASS>
308.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9649941155721914

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895032290513946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.518050558116247

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.559616389561673

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903837402787224

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$