B1L
  Mrv0541 02231216192D          

 29 31  0  0  0  0            999 V2000
   -1.4414    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.0566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0164   -1.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2000   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    0.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    1.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.8470    0.0000 H   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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
 12 29  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02611

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

> <INCHI_KEY>
FZJQHARRQUNVGZ-QZTJIDSGSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.3991

> <EXACT_MASS>
370.152871824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9162033626011814

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5984494070733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.0258540405881134

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.740063363416562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166764985104798

> <JCHEM_PKA_STRONGEST_BASIC>
9.665158720618901

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
99.71499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02611

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 1

$$$$