6857724
  -OEChem-02102012233D

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    1.4192   -0.2446    2.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -0.8259   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.4024    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867    0.6771   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -1.2067   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.0453    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0062   -0.0567    0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4920    1.3643   -0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5559   -1.5746    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.7250   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -0.5972    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.2696    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    0.2834    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.1178   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.0031    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.2086   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.3293    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    0.9321    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.1956   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7621    2.5923    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.8910    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -2.0329   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8920   -1.6764    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
CSOMAHTTWTVBFL-OFBLZTNGSA-N

> <FORMULA>
C24H27NO7

> <MOLECULAR_WEIGHT>
441.4737

> <EXACT_MASS>
441.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0069455965979939

> <JCHEM_AVERAGE_POLARIZABILITY>
44.80704516566028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2362086423333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922452000974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831906943804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3995074083452637

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
116.81049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

$$$$