N3P
  Mrv0541 02241213572D          

 25 27  0  0  0  0            999 V2000
   -1.0792   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -2.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -1.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -5.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -0.8855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -4.5980    0.0000 P   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  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 19  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 20 25  2  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08240

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)

> <INCHI_KEY>
RQAQWBFHPMSXKR-UHFFFAOYSA-N

> <FORMULA>
C17H13ClNO5P

> <MOLECULAR_WEIGHT>
377.716

> <EXACT_MASS>
377.02198675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7947753127534707

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53873305138359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.701221587333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.713000519937001

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7435991807188695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380766899993109

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
95.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

$$$$