Mrv0541 07091309122D          

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   -2.4038    7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9598    4.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6577    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2974    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8038    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2288    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8339    4.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01266

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=C(O)C=C2)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)

> <INCHI_KEY>
SOZOATLLFFVAPM-UHFFFAOYSA-N

> <FORMULA>
C33H35FN2O6

> <MOLECULAR_WEIGHT>
574.6392

> <EXACT_MASS>
574.247915067

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016113812422123

> <JCHEM_AVERAGE_POLARIZABILITY>
61.26833029816868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.083581445333334

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43568411391357

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.311009368081402

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7438283586756986

> <JCHEM_POLAR_SURFACE_AREA>
132.02

> <JCHEM_REFRACTIVITY>
160.17930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01266

> <NAME>
para-hydroxyatorvastatin lactone

$$$$