Mrv0541 02231217252D          

 40 43  0  0  1  0            999 V2000
   -1.9235   -3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -6.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -6.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -6.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392   -5.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537   -6.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2920   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8968   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126   -7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1251   -6.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8237   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0353   -5.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9124   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5574   -4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4344   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0794   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9565   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1885   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0656   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5435   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6665   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04098

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC(O)=C1C(=O)C1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1

> <INCHI_KEY>
XYUFCXJZFZPEJD-PGRDOPGGSA-N

> <FORMULA>
C28H26N2O10

> <MOLECULAR_WEIGHT>
550.5134

> <EXACT_MASS>
550.158745062

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4148652977049383

> <JCHEM_AVERAGE_POLARIZABILITY>
54.531834860754174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,6-dihydroxy-4-({[(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl]oxy}carbonyl)benzoyl]-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.385969162283766

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.519775252986163

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9755075573425738

> <JCHEM_PKA_STRONGEST_BASIC>
9.646410368924931

> <JCHEM_POLAR_SURFACE_AREA>
202.71999999999997

> <JCHEM_REFRACTIVITY>
141.50849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04098

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol

$$$$