4168
  -OEChem-01131113502D

 42 42  0     0  0  0  0  0  0999 V2000
    6.3301   -3.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADA7BmCYyxoPABACIAiVSUACCCAAkJwAAiIEObsgMZjaFtpuUMWhm9hmI6YeY2SGeCCAAIgAIABAQQABEABAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-5-chloranyl-N-(2-diethylaminoethyl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
TTWJBBZEZQICBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
299.140055

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.79638

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl

> <PUBCHEM_CACTVS_TPSA>
67.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.140055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
18  19  8

$$$$