4914
  -OEChem-05052410172D

 37 37  0     0  0  0  0  0  0999 V2000
    3.7320    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    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
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    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
    3.7320    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    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
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    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
    4.8101    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2973    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
    4.3520    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYyyINABACIAiTSSACCAAAkAgAIiAEIbMgKJjKAtZmDMQBk0AGY6YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)ethyl 4-aminobenzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)ethyl 4-aminobenzoate

> <PUBCHEM_IUPAC_NAME>
2-(diethylamino)ethyl 4-aminobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)ethyl 4-azanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobenzoic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MFDFERRIHVXMIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
236.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.31

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

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

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8

$$$$