7177
  -OEChem-05112403202D

 46 46  0     0  0  0  0  0  0999 V2000
    3.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADgjhmAYyyINABACIAiTSSACCAAAkAgAIiAEIbMgIJjKAtZmGMQBm0AGI6YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(diethylamino)-2,2-dimethyl-propyl] 4-aminobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminobenzoic acid [3-(diethylamino)-2,2-dimethylpropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate

> <PUBCHEM_IUPAC_NAME>
[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(diethylamino)-2,2-dimethyl-propyl] 4-azanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobenzoic acid [3-(diethylamino)-2,2-dimethyl-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OWQIUQKMMPDHQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
278.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.39

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

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

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.199428076

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$