ENM
  Mrv0541 02241213362D          

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   -0.8968   -5.2340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5660   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7774   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3150    0.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1271    0.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6402   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6058    2.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07717

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CCOCC1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
AJODXHGZHBERGJ-JLYQOUBASA-N

> <FORMULA>
C27H36F2O3

> <MOLECULAR_WEIGHT>
446.5697

> <EXACT_MASS>
446.263251428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0283145658728037e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
48.829045752898544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aS,9bS,11aR)-11a-{2-[(3,5-difluorophenyl)methoxy]ethyl}-1-hydroxy-9a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.072151174666665

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690241702557225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9342882793014686

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
119.92939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE

$$$$