119202
  -OEChem-10051721243D

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    1.3358    1.5700   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8641   -0.6191    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.6321    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6815   -2.3124    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2846   -2.6666    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

> <INCHI_KEY>
CJQNBXFUHQZFOE-VYAQIDIUSA-N

> <FORMULA>
C23H32O5

> <MOLECULAR_WEIGHT>
388.4972

> <EXACT_MASS>
388.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979602279312092

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73671070365399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.631411455000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.523795671292948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310468407665996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814896811552646

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
104.47459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$