Mrv1572004221605052D          

 55 54  0  0  1  0            999 V2000
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    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
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 19  5  1  0  0  0  0
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 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 22  1  0  0  0  0
 35 28  2  0  0  0  0
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 37 33  2  0  0  0  0
 38 27  2  0  0  0  0
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 31 39  1  1  0  0  0
 39 34  2  0  0  0  0
 25 40  1  1  0  0  0
 26 41  1  6  0  0  0
 27 42  1  4  0  0  0
 28 43  1  4  0  0  0
 44 29  2  0  0  0  0
 45 29  1  0  0  0  0
 32 46  1  4  0  0  0
 33 47  1  4  0  0  0
 34 48  1  4  0  0  0
 22 49  1  6  0  0  0
 23 50  1  1  0  0  0
 24 51  1  6  0  0  0
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 30 54  1  1  0  0  0
 31 55  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018729

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(N=C(O)C[C@]([H])(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)CC(C)C)C(C)C)C(C)C)C(O)=N[C@@]([H])(CC(C)C)[C@@]([H])(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1

> <INCHI_KEY>
FAXGPCHRFPCXOO-LXTPJMTPSA-N

> <FORMULA>
C34H63N5O9

> <MOLECULAR_WEIGHT>
685.904

> <EXACT_MASS>
685.462578629

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46703381049882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-{[(2S)-2-{[(3S,4S)-1,3-dihydroxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
4.751466654524782

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.551143645694849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9575603385461502

> <JCHEM_PKA_STRONGEST_BASIC>
4.098925232348356

> <JCHEM_POLAR_SURFACE_AREA>
240.70999999999995

> <JCHEM_REFRACTIVITY>
182.02770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
statin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pepstatin

> <CAS>
26305-03-3

$$$$