61156
  -OEChem-09132215533D

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    1.8875    1.2381   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.6845   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.3893   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    3.3855    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    0.7979   -2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.2054   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.4709   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.3827   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -2.0949   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -3.0933   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    2.2839   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    0.8685   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    1.9146    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.1767    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -4.4434   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -2.6812    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    2.8474    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    1.4027    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    0.6348   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.2400    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3814    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -3.6193    2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -4.9694    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    2.5005    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    1.6921    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    0.2880    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    1.5294    2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    1.2209    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    1.7554    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.0296   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.7288   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.3058   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2541    1.3579   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.1228   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.0705    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

> <INCHI_KEY>
HIZCTWCPHWUPFU-UHFFFAOYSA-N

> <FORMULA>
C24H20O6

> <MOLECULAR_WEIGHT>
404.418

> <EXACT_MASS>
404.125988364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55401560213987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(benzoyloxy)propyl benzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.646885523333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4224999437877335

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
109.98210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$