71819
  -OEChem-10061700243D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.7181    2.9878   -1.2447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.4717    1.6245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.8916   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -3.7041    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.1994   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    1.8624    1.3385 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7278   -0.1001    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -0.1799    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.7066    0.8559 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.2940    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -0.0211    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.6216    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.5428    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.2111   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.6379   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -2.3080    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.6063   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.8363    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.0825   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    2.1241    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.4942   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.7783   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3806   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616    0.2986    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    1.1782    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -0.9808   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.3590    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.2120    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.8302   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0589   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.7301    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.6301   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.9200    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -2.1605    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2650    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.1018   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    2.4997    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -4.1081    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.4895   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -2.3770   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1841    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.6926   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <DATABASE_ID>
DB13512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN(CC1=CC=C(OC2=CC=C(C=C2)N(=O)=O)C=C1)C(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2

> <INCHI_KEY>
ODCUSWJXZDHLKV-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl2N2O5

> <MOLECULAR_WEIGHT>
399.22

> <EXACT_MASS>
398.043627

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.137228858168335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-(2-hydroxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1732346086666663

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.741932019836355

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.540815806267254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5479791344402463

> <JCHEM_POLAR_SURFACE_AREA>
95.58999999999999

> <JCHEM_REFRACTIVITY>
98.70549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clefamide

> <JCHEM_VEBER_RULE>
0

$$$$