Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   -0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    2.8693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1525    3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7633    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    4.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  6  0  0  0
  2  1  1  0  0  0  0
  2 13  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4 11  1  1  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8 14  1  1  0  0  0
  7  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 12  1  6  0  0  0
  8 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  0  0  0  0
 30 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003745

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
RYMZZMVNJRMUDD-HGQWONQESA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.5662

> <EXACT_MASS>
418.271924326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85247192642514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.458201216333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
117.68339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simvastatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4788

> <NAME>
Simvastatin

> <CAS>
79902-63-9

> <SYNONYMS>
(+)-Simvastatin; (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate; 2,2-Dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8ar)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one; Cholestat; Colemin; Denan; Eucor; Kolestevan; Labistatin; Lipex; Lipinorm; Liponorm; Lipovas; Lodales; Medipo; MK-733; Modutrol; Nivelipol; Nor-Vastina; Pepstatin; Rechol; Simcor; Simovil; Simvastatin lactone; Simvastatina; Simvastatine; Simvastatinum; Simvotin; Sinvacor; Sinvascor; Sivastin; Sivatin; Sivinar; Sorfox; Sotovastin; Starezin; Starstat; Starzoko; Stasiva; Statex; Staticor; Statin; Statinal; Stativer; Synvinolin; Valemia; Velostatin; Zocor; Zocord

> <TYPES>
Organic Compound; Ether; Ester; Drug; Food Toxin; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Fungal Toxin; Synthetic Compound; Hypolipidemic Agent

$$$$