9978336
  -OEChem-10061700313D

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    0.9360   -4.3028   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6887   -0.7897    0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3454    0.5669    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    1.2882    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.3798    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6229   -3.4121   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4459   -2.3244   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.9443    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2798    0.4604    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.1112    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0541   -1.3823   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)CCC=C=CC[C@H]1[C@H](\C=C\[C@H](O)COC2=CC=CC=C2)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m0/s1

> <INCHI_KEY>
PTOJVMZPWPAXER-FPXSIRDUSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51354187874752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]hepta-4,5-dienoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.594530787666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.777345400448802

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.986879708077698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9349953465852145

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
111.3615

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]hepta-4,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$