60196297
  -OEChem-04182408272D

 54 53  0     1  0  0  0  0  0999 V2000
    5.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    7.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    3.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAUCAAADwjhgAYCAAJQAgCIAiVSUACAAAAgAgAgCIAAAEgIEAIAgQAEQAAClACIgQMQAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopropan-1-ol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-1-propanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-aminopropan-1-ol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-aminopropan-1-ol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanylpropan-1-ol;4-methyl-1-oxidanyl-6-(2,4,4-trimethylpentyl)pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropan-1-ol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23NO2.C3H9NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;4-2-1-3-5/h6,8,11,17H,7,9H2,1-5H3;5H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
UVVPSBVBVDDOSR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
312.24129289

> <PUBCHEM_MOLECULAR_FORMULA>
C17H32N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CN)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CN)CO

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.24129289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  8
15  16  8
16  18  8
17  18  8
4  14  8
4  17  8
8  13  3

$$$$