3052566
  -OEChem-03132018313D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.0676    1.0157    2.6035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.3795   -2.2682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.8345   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -3.6188    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -2.3488   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.3523    0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.0138    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.4468    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -1.3046    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.8161    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.6819   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.1672    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    2.0513   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    2.4841   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    0.4559    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.6041   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4453    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    0.6395    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.4205   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.2014   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.5564    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -1.2427    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -1.3278    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    0.4859    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    2.0450   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    3.4442   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    1.1223    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.7559   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    0.3445   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    3.6510   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -4.3583    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02613

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)

> <INCHI_KEY>
VNQURRWYKFZKJZ-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006887653007026

> <JCHEM_AVERAGE_POLARIZABILITY>
29.127944021344977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.87347491698646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8116853432539504

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6833094714032716

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$