9821754
  -OEChem-12112012253D

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   -3.5467    0.1279   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.9627   -0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    1.0177    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -0.5996   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.2940    2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -3.0407   -0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -2.6132    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.3017    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.0480    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.1260   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.7304    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.0554   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -1.2110    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    0.3613   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.8409   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.9709    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.7853    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.3927   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -1.4301    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.9496    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.2808   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.9074   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -2.3353    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   -0.0791    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -0.3787    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -4.1719   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.3082    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -2.4152    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.2745    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.7775    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -1.2919   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4832    3.2923   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3670   -1.0540    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C2=C(OCO2)C(OC)=C1)C1=C(CO)C=C(OC)C2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

> <INCHI_KEY>
KXMTXZACPVCDMH-UHFFFAOYSA-N

> <FORMULA>
C19H18O9

> <MOLECULAR_WEIGHT>
390.344

> <EXACT_MASS>
390.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016597028899698176

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0600065191512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.7877227786666663

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028172113323585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7864775176322647

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
94.49560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicyclol

> <JCHEM_VEBER_RULE>
0

$$$$