BN3
  Mrv0541 02231217492D          

 28 29  0  0  0  0            999 V2000
   -4.3238    1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.6019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.8731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04643

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCOC1=CC=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

> <INCHI_KEY>
FYQVFMLCZJZZEM-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl3N2O5

> <MOLECULAR_WEIGHT>
445.681

> <EXACT_MASS>
444.004654721

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007787787293634

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62999413568097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-chloro-4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}phenoxy)butanoic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.378313406666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.907876036808839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.659160805643501

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844632183608957

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
106.25069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

$$$$