Mrv1652306292005242D          

 41 44  0  0  1  0            999 V2000
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   -0.3835    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0533   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -2.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -3.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -3.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1942    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0508   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5664   -2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1539   -2.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -4.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5709    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1419   -0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9999   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
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  4 22  2  0  0  0  0
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 34  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005006

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

> <INCHI_KEY>
XUKUURHRXDUEBC-KAYWLYCHSA-N

> <FORMULA>
C33H35FN2O5

> <MOLECULAR_WEIGHT>
558.6398

> <EXACT_MASS>
558.253000445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.4523029021949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.387146767000001

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.883844982297163

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.32805327282745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7438283586756986

> <JCHEM_POLAR_SURFACE_AREA>
111.78999999999999

> <JCHEM_REFRACTIVITY>
158.19839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atorvastatin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005006

> <GENERIC_NAME>
Atorvastatin

> <SYNONYMS>
Atorvastatin acid; Atorvastatin calcium; Cardyl; Lipitor

$$$$