19247
  -OEChem-05132419332D

 50 50  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  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 18  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAzhmAYyzoNABACIAiTSSACCCAAkIgAIiAENbMgOJzaEtZuDOWDl8BGY6Ye8yCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)ethyl 3-amino-2-butoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2-butoxybenzoic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate

> <PUBCHEM_IUPAC_NAME>
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)ethyl 3-azanyl-2-butoxy-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2-butoxy-benzoic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LJQWYEFHNLTPBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
308.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC

> <PUBCHEM_CACTVS_TPSA>
64.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  18  8
16  19  8
18  21  8
19  22  8
21  22  8

$$$$