54708746
  -OEChem-10051721173D

 44 46  0     1  0  0  0  0  0999 V2000
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    0.2265   -0.9505    1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    2.6838   -1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.4328    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.7198    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -2.3210   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -1.6170    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.0954    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.4480   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.4457   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    1.1917    0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2966    0.8657    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -0.1499    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    1.6140    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.0453   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    1.7683   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    2.7658    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.0534   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.9093    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.1069   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -1.9627    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -2.0615   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -2.4959    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -1.5783    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -3.3703    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -2.3431   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -1.9801   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -1.9151    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.3011    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.2747   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    1.4909   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.0744   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    2.0604   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.9261    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.8062    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    2.4697    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    3.1116    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    3.6142    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.6830   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -0.8759    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -1.3460    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.1839   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -2.7044    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -2.8813   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

> <INCHI_KEY>
YKJXQZGJGDTEOC-AWEZNQCLSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.3762

> <EXACT_MASS>
298.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.21670332347053167

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23441700779574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.445887631999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.558060711944401

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0539042445980815

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
88.21540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$