Mrv0541 02231216002D          

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    2.1310   -4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -5.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9925   -6.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6197   -6.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -7.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -7.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8448   -8.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02155

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](C)C1=CC(=CC=C1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC(OC)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1

> <INCHI_KEY>
InChIKey=XVLMXAUKCDSMMW-WBZRNCBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.590045523538734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
560.252251516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H36N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-({3-[(2R)-butan-2-yl]-4-hydroxybenzene}amido)azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.797478336315429

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
560.6374

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.01531563010563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3984722729422

> <JCHEM_PKA_STRONGEST_BASIC>
9.724012201948941

> <JCHEM_POLAR_SURFACE_AREA>
134.19

> <JCHEM_REFRACTIVITY>
155.54549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-{3-[(2R)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 8

$$$$