16682308
  -OEChem-04192404052D

 55 53  0     1  0  0  0  0  0999 V2000
    6.5321    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    6.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0643    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173    5.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2  8  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 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
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBIAgAAEQAAEAACQAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 11-(diethylamino)-10-hydroxy-undecanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
11-(diethylamino)-10-hydroxyundecanoic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 11-(diethylamino)-10-hydroxyundecanoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl 11-(diethylamino)-10-hydroxyundecanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 11-(diethylamino)-10-oxidanyl-undecanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-(diethylamino)-10-hydroxy-undecanoic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H33NO3.ClH/c1-4-17(5-2)14-15(18)12-10-8-6-7-9-11-13-16(19)20-3;/h15,18H,4-14H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GZBABNORCRRLET-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
323.2227216

> <PUBCHEM_MOLECULAR_FORMULA>
C16H34ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CC(CCCCCCCCC(=O)OC)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CC(CCCCCCCCC(=O)OC)O.Cl

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.2227216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  2  3

$$$$