175
  Mrv1909 05021918132D          

 43 45  0  0  1  0            999 V2000
    3.0790    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    1.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    2.0760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5214    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9311   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.6643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6313   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 15  2  1  6  0  0  0
 21  3  1  6  0  0  0
  4 23  2  0  0  0  0
 24  5  1  6  0  0  0
  6 30  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
  2 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 38 40  2  0  0  0  0
 38 39  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02475

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](C[C@H](OC3OC(C(O)C(O)C3O)C(O)=O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O13/c1-4-13(2)28(39)41-20-12-18(40-29-25(36)23(34)24(35)26(42-29)27(37)38)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-17(31)11-21(32)33/h5-6,9,13-14,16-20,22-26,29-31,34-36H,4,7-8,10-12H2,1-3H3,(H,32,33)(H,37,38)/t13-,14-,16+,17+,18+,19-,20-,22-,23?,24?,25?,26?,29?/m0/s1

> <INCHI_KEY>
POHVFMBEZFKPKK-GAWNDATNSA-N

> <FORMULA>
C29H44O13

> <MOLECULAR_WEIGHT>
600.658

> <EXACT_MASS>
600.278191477

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.680563850068815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2S,4S,4aR,5S,6S)-5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-6-methyl-4-{[(2S)-2-methylbutanoyl]oxy}-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.19653051266666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.274669708620748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3386842679639304

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214650667541287

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
145.87860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02475

> <NAME>
pravastatin glucuronide

$$$$