Mrv1909 12072015542D          

 25 25  0  0  0  0            999 V2000
    2.5787   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.7494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.7255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003116

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCO.OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.C4H11NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5(2)3-4-6/h1-7,17H,8H2,(H,18,19);6H,3-4H2,1-2H3

> <INCHI_KEY>
AINBLHPPOHIAEC-UHFFFAOYSA-N

> <FORMULA>
C18H22Cl2N2O3

> <MOLECULAR_WEIGHT>
385.29

> <EXACT_MASS>
384.100748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990109461800513

> <JCHEM_AVERAGE_POLARIZABILITY>
28.345648800675242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethan-1-ol; 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.259009233333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.4614

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003116

> <NAME>
Diclofenac deanol

> <DRUG_DRUGBANK_ID>
DB00586

> <DRUG_NAME>
Diclofenac

> <CAS_NUMBER>
81811-14-5

> <UNII>
409Q1531N0

$$$$