449080
  -OEChem-10051721003D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3282    3.0319   -0.1872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -2.3663    0.2596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.6312   -2.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -2.9153   -0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -0.6002   -0.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.1551   -2.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    0.1592   -1.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4029   -0.0334   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.3504    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.7972    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.3085   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.8866   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -0.5449   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.6328    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.7591    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -0.2189    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    1.1231    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -2.2017    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.8095    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.5828    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    3.3216   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.7015    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.8291    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.0941   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.6058   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    1.9216   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.7906    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    1.5602    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    2.8034    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.4354    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.9264   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    3.4295   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    3.7332    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.8388    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    1.0572   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.2109   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -3.2235    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -2.1004    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -3.6448    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$