Mrv0541 02231215502D          

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    0.0204   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6941   -4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -5.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -6.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -6.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5648   -6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -7.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01940

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1

> <INCHI_KEY>
InChIKey=SQLYTJZXRRDERK-LADGPHEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91946732871561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
474.179086574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H26N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.1822786106077166

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
474.5051

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.609088028398586

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.975414809945697

> <JCHEM_PKA_STRONGEST_BASIC>
9.648949535118653

> <JCHEM_POLAR_SURFACE_AREA>
124.96

> <JCHEM_REFRACTIVITY>
130.29049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 2

$$$$