Mrv0541 05041400432D          

 37 40  0  0  1  0            999 V2000
    3.1170   -6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -5.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -7.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -5.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -4.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -6.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -6.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -5.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -5.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064   -5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -5.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -6.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -6.6848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6881   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -4.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -7.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -5.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743   -6.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -4.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -7.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -6.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -7.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  4  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  2  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 22 29  1  1  0  0  0
 29 26  1  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 27  2  0  0  0  0
 24 35  1  6  0  0  0
 35 27  1  0  0  0  0
 22 36  1  6  0  0  0
 24 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01940

> <DATABASE_NAME>
drugbank

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

> <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-/m1/s1

> <INCHI_KEY>
SQLYTJZXRRDERK-ISKFKSNPSA-N

> <FORMULA>
C27H26N2O6

> <MOLECULAR_WEIGHT>
474.5051

> <EXACT_MASS>
474.179086574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5399014865547261

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55307440954517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.2745788020008497

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.462234179698157

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.135047186177904

> <JCHEM_PKA_STRONGEST_BASIC>
9.63617101304464

> <JCHEM_POLAR_SURFACE_AREA>
124.96

> <JCHEM_REFRACTIVITY>
130.29049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01940

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 2

$$$$