Mrv0541 08221314532D          

 71 76  0  0  1  0            999 V2000
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    1.8985   -2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -2.3752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.1797   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7356    2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5922   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501    2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -1.5502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5922    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8778    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3067    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646    2.5748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646   -2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3080   -1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935   -2.3752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0252    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3067   -1.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  2  0  0  0  0
 21 12  1  0  0  0  0
 22  4  2  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  2  0  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 43 42  2  0  0  0  0
 46 38  2  0  0  0  0
 46 39  1  0  0  0  0
 47 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 40  2  0  0  0  0
 48 41  1  0  0  0  0
 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  1  0  0  0  0
 51 34  2  0  0  0  0
 52 43  1  0  0  0  0
 53 35  2  0  0  0  0
 53 51  1  0  0  0  0
 54 45  1  0  0  0  0
 55 46  1  0  0  0  0
 55 51  1  0  0  0  0
 55 52  2  0  0  0  0
 56 47  1  0  0  0  0
 56 52  1  0  0  0  0
 57 48  1  0  0  0  0
 58 53  1  0  0  0  0
 58 56  2  0  0  0  0
 49 59  1  1  0  0  0
 50 60  1  1  0  0  0
 61 54  2  0  0  0  0
 62 54  1  0  0  0  0
 64 11  1  0  0  0  0
 65 12  1  0  0  0  0
 18 66  1  1  0  0  0
 19 67  1  1  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 49 70  1  1  0  0  0
 50 71  1  1  0  0  0
M  CHG  3  31  -1  62  -1  63   2
M  END
> <DATABASE_ID>
DBSALT000140

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1.[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;

> <INCHI_KEY>
RHGYHLPFVJEAOC-WUVPNHNWSA-L

> <FORMULA>
C50H46CaF2N2O8

> <MOLECULAR_WEIGHT>
880.984

> <EXACT_MASS>
880.284814023

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9910737625602783

> <JCHEM_AVERAGE_POLARIZABILITY>
43.389951387200774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
2.9240361675412205

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.64928752610674

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127096472813344

> <JCHEM_PKA_STRONGEST_BASIC>
4.857390763772056

> <JCHEM_POLAR_SURFACE_AREA>
93.48000000000002

> <JCHEM_REFRACTIVITY>
126.57629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000140

> <NAME>
Pitavastatin calcium

> <DRUG_DRUGBANK_ID>
DB08860

> <DRUG_NAME>
Pitavastatin

> <CAS_NUMBER>
147526-32-7

> <UNII>
IYD54XEG3W

$$$$