AAP
  Mrv0541 02241213212D          

 24 25  0  0  0  0            999 V2000
    1.0631   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7776   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    0.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.3435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.3435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  2 24  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07332

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC1=C(C=CC(C)=C1)C(C)=O)(C(N)=O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

> <INCHI_KEY>
CJPLEFFCVDQQFZ-INIZCTEOSA-N

> <FORMULA>
C17H16Cl2N2O2

> <MOLECULAR_WEIGHT>
351.227

> <EXACT_MASS>
350.05888318

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.133879983172003e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7997738349934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.9826523036666663

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40590997516686

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145685909134912

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6929433128131331

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
93.57010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE

$$$$