5326884
  -OEChem-10051720393D

 52 53  0     0  0  0  0  0  0999 V2000
    2.1074    1.3830   -0.9458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -3.5434    1.3131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399    2.6289    1.4629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -1.1941    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.5809    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    2.8407    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.4429   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    2.1078   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.6819    0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    0.1337   -0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -0.5836   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -0.7600   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -1.9125   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    0.5600   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.7771   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    0.4180    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671    1.7438    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.0677    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.0909   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -2.0977    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.8105    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.2194   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.9690    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.4003   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843    0.4891   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.9986   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780    1.1597    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704   -0.6958   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578    0.6453    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -1.2101   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5438   -0.5397    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    0.0557   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -0.0562    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993   -1.4298    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009   -1.2511   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206   -2.4225   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.5524    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    1.2136   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    1.0779    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.1610   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.7716   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708   -0.1000   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903   -0.1752    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    1.1396   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.7715    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -1.4726    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.4390    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.7614    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   -1.2283   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8662    1.1555    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515   -2.1319   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5402   -0.9400    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 27  1  0  0  0  0
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 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQTOWNDCHQJXOQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)

> <INCHI_KEY>
XQTOWNDCHQJXOQ-UHFFFAOYSA-N

> <FORMULA>
C21H21Cl3N2O5

> <MOLECULAR_WEIGHT>
487.761

> <EXACT_MASS>
486.051604913

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000280091350663

> <JCHEM_AVERAGE_POLARIZABILITY>
47.617109538235354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.712019401666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94061137999909

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.937460787170474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.94426585949145

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
120.05369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$