Mrv1902 04221922242D          

 54 58  0  0  0  0            999 V2000
   -3.6842    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721    7.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    7.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.9432    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.9146    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    7.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    5.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    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
    1.6291    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    4.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    7.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652    5.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    4.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    5.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    4.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    5.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    7.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    7.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    3.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 30  2  0  0  0  0
 32 22  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 35 33  1  0  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 33  2  0  0  0  0
 40 43  1  0  0  0  0
 28 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 46 52  1  0  0  0  0
 45 53  1  0  0  0  0
 44 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02422

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=C(O)C=C2)C(=C(N1CCC(O)CC(O)CC(O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H45FN2O12/c1-20(2)31-30(37(50)41-24-12-14-25(43)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(40)11-9-22)42(31)17-16-26(44)18-27(45)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,26-28,33-36,39,43-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)

> <INCHI_KEY>
ABFHWPOXTHGFLW-UHFFFAOYSA-N

> <FORMULA>
C39H45FN2O12

> <MOLECULAR_WEIGHT>
752.789

> <EXACT_MASS>
752.29565306

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.47282890509271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-1,3,5-trihydroxyheptyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.1340014603333346

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.434414323864505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.343191670269649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79294440897126

> <JCHEM_POLAR_SURFACE_AREA>
231.39999999999995

> <JCHEM_REFRACTIVITY>
193.4500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-1,3,5-trihydroxyheptyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02422

> <NAME>
para-hydroxyatorvastatin glucuronide

$$$$