175
  Mrv1909 05021918032D          

 31 32  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
    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
    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
    2.3645    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 21  1  0  0  0  0
 19  2  1  6  0  0  0
  3 21  2  0  0  0  0
 22  4  1  6  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 13 30  1  0  0  0  0
 30 16  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02469

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](CCC=C1C=C(O)[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/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h6,10,13-14,16-18,20,22,24-26H,4-5,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,20-,22-/m0/s1

> <INCHI_KEY>
IOVADOQIJHRIHU-MURVHARLSA-N

> <FORMULA>
C23H36O7

> <MOLECULAR_WEIGHT>
424.534

> <EXACT_MASS>
424.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28386172076083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.201896064333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.711870830250025

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212297429597646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214658872796713

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
114.0953

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-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>
DBMET02469

> <NAME>
3-alpha-isopravastatin

$$$$