Mrv0541 08261312272D          

 75 76  0  0  1  0            999 V2000
    0.3812    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3812    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0957   -0.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5246   -0.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9536   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0477    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -3.0488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -1.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -1.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.8113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7786    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    1.4887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507   -1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -0.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3376   -0.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4797    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7665   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -3.0488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    1.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507    0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    1.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -1.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376   -1.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4810   -0.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7665   -1.8113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0343    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    1.4887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6988    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6639   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376   -0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 33  4  1  0  0  0  0
 33 26  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  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 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 38  2  0  0  0  0
 47 39  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 43  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 53 51  2  0  0  0  0
 54 47  1  0  0  0  0
 54 51  1  0  0  0  0
 56 48  1  0  0  0  0
 57 53  1  0  0  0  0
 57 55  2  0  0  0  0
 58 54  2  0  0  0  0
 58 55  1  0  0  0  0
 59 36  1  0  0  0  0
 59 55  1  0  0  0  0
 49 60  1  1  0  0  0
 50 61  1  1  0  0  0
 62 52  2  0  0  0  0
 63 52  1  0  0  0  0
 66 37  1  0  0  0  0
 66 59  1  0  0  0  0
 66 64  2  0  0  0  0
 66 65  2  0  0  0  0
 68  9  1  0  0  0  0
 69 10  1  0  0  0  0
 16 70  1  1  0  0  0
 17 71  1  1  0  0  0
 72 42  1  0  0  0  0
 73 43  1  0  0  0  0
 49 74  1  1  0  0  0
 50 75  1  1  0  0  0
M  CHG  3  30  -1  63  -1  67   2
M  END
> <DATABASE_ID>
DBSALT000154

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C.[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C22H28FN3O6S.Ca/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+;

> <INCHI_KEY>
LALFOYNTGMUKGG-JGMJEEPBSA-L

> <FORMULA>
C44H54CaF2N6O12S2

> <MOLECULAR_WEIGHT>
1001.137

> <EXACT_MASS>
1000.283510167

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990009488003396

> <JCHEM_AVERAGE_POLARIZABILITY>
47.973478921380774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 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>
4.19

> <JCHEM_LOGP>
1.9229604620000003

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.648204462309941

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0000339981567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6184133044472442

> <JCHEM_POLAR_SURFACE_AREA>
143.75

> <JCHEM_REFRACTIVITY>
132.2754

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000154

> <NAME>
Rosuvastatin calcium

> <DRUG_DRUGBANK_ID>
DB01098

> <DRUG_NAME>
Rosuvastatin

> <CAS_NUMBER>
147098-20-2

> <UNII>
83MVU38M7Q

$$$$