393
  Mrv0541 02241213092D          

 25 26  0  0  0  0            999 V2000
    3.9494    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    2.4627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6639    2.8752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2349    2.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -4.5498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  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 21  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB07030

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)

> <INCHI_KEY>
VABIMMIJVWNHFI-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O6

> <MOLECULAR_WEIGHT>
364.737

> <EXACT_MASS>
364.046213865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999049014594369

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34178893535614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.6363762016666663

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.059480267814358

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9786149979531187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4762485962916216

> <JCHEM_POLAR_SURFACE_AREA>
118.77000000000001

> <JCHEM_REFRACTIVITY>
88.31880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID

$$$$