8612
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8612

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
259

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADArhmCYyyINABACIAiTSSACCAAAkBwAIiAEIbsgKJjKBt5mDMQBk0AGY7YeY2SGeCAAAAAIBAAAQAAAABAIAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)ethyl 4-amino-2-chloro-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate

>  <PUBCHEM_IUPAC_NAME>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-2-chloro-benzoic acid 2-(diethylamino)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VDANGULDQQJODZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
270.113506

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19ClN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.75

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

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

>  <PUBCHEM_CACTVS_TPSA>
55.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.113506

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8

$$$$
