Mrv1652310211600402D          

 51 54  0  0  1  0            999 V2000
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   -1.8414   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -5.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1270   -5.9493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.6638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1270   -7.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -5.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -4.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
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 21 33  1  6  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 18 49  1  1  0  0  0
 10 50  1  6  0  0  0
  3 51  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12508

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)\C=C\C=C(/C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(CC2)C2CCCCCC2)\C=C\[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1

> <INCHI_KEY>
MNOMBFWMICHMKG-MGYWSNOQSA-N

> <FORMULA>
C40H66N2O9

> <MOLECULAR_WEIGHT>
718.973

> <EXACT_MASS>
718.476831713

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.35463488032163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl 4-cycloheptylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.411598389333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.415972283595053

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799910707544232

> <JCHEM_PKA_STRONGEST_BASIC>
8.294456355089887

> <JCHEM_POLAR_SURFACE_AREA>
152.52999999999997

> <JCHEM_REFRACTIVITY>
199.40819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl 4-cycloheptylpiperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12508

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
E7107

$$$$