6916252
  -OEChem-10101305032D

 39 42  0     1  0  0  0  0  0999 V2000
    2.0000    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3961   -0.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961    0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3062   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    0.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -1.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111   -2.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    1.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    2.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    1.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  4  2  1  1  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  1  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6916252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAsQIEAAAAQAACAAAAAHgAQAAAADYjBgAQCAALAAACIAiVSUACAAAAgAAAICIAIAEgIAAIAgQAEAAAAlACIgYMQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYWGABLTRMRUIT-HSMVNMDESA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
256.157563

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
256.3428

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)[C@@H]2CCCN4

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.157563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
18  19  8
4  2  5
3  12  8
3  19  8
5  20  6
6  21  5
9  12  8
9  16  8

$$$$