Mrv1652312081619472D          

 67 68  0  0  1  0            999 V2000
   -0.7775   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.7349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6514   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.7349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0804   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.3224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    2.3901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.9776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2967   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8678   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8678   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2967   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112    0.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0112    0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4401    0.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4401    0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1546   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8690    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8690    0.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1533    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8678    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8678    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533    3.4500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -1.0875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -0.9099    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 40 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  0  0  0  0
 38 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  2  0  0  0  0
 61 64  1  0  0  0  0
 60 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  CHG  3  19  -1  52  -1  67   2
M  END
> <DATABASE_ID>
DBSALT001337

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C22H28FN3O6S.Zn/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1

> <INCHI_KEY>
KUQHZGJLQWUFPU-BGRFNVSISA-L

> <FORMULA>
C44H54F2N6O12S2Zn

> <MOLECULAR_WEIGHT>
1026.44

> <EXACT_MASS>
1024.250062

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
47.851844361991716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
1.9229604620000003

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.648204462309938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.000032536169454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840148563112657

> <JCHEM_POLAR_SURFACE_AREA>
143.75

> <JCHEM_REFRACTIVITY>
132.2754

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001337

> <NAME>
Rosuvastatin zinc

> <DRUG_DRUGBANK_ID>
DB01098

> <DRUG_NAME>
Rosuvastatin

> <CAS_NUMBER>
953412-08-3

> <UNII>
70VE4E19Z7

$$$$