66440
  -OEChem-02112006183D

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    8.9820    0.6481   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4951   -0.0118   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8337   -0.6039   -0.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7689   -2.1772   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.4101    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5011    1.7316   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577   -0.2976    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.3840   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532    1.9546   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2734    0.5067    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6765    0.0672   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    1.0136    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC(O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

> <INCHI_KEY>
YJPIDPAGJSWWBE-FNIAAEIWSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.4547

> <EXACT_MASS>
372.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984309197559863

> <JCHEM_AVERAGE_POLARIZABILITY>
41.875383105439575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.011489485666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.327061103005903

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310467989327538

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230447

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
99.9495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$