Mrv0541 05031423532D          

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   -5.3625    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12193

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

> <INCHI_KEY>
YCHYFHOSGQABSW-RTBURBONSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.5509

> <EXACT_MASS>
400.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002766678247295

> <JCHEM_AVERAGE_POLARIZABILITY>
47.463154706409235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.6120532526666675

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.985797774934623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8785678304889273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.883207234074147

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.67639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12193

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lenabasum

> <SYNONYMS>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid; Ajulemic acid; Anabasum; JBT-101; Lenabasum

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