10455210
  -OEChem-10271700243D

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    3.5967    2.9576   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4250    1.4990   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -2.4694   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2418   -0.2632   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4592    2.1397    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9298    2.8028   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    0.7920   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.2880   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0427   -1.8784    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=C(O)C=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m1/s1

> <INCHI_KEY>
WSYBZSUCJJHTIP-FDGXHLLTSA-N

> <FORMULA>
C24H26FNO5

> <MOLECULAR_WEIGHT>
427.472

> <EXACT_MASS>
427.179501104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.97374790136014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.522383771999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504305152988636

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54189695542921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
102.92

> <JCHEM_REFRACTIVITY>
116.83620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$