71295838
  -OEChem-04252406322D

 59 62  0     1  0  0  0  0  0999 V2000
    3.3058    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    1.9353    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8796   -0.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -1.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.9527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1718    0.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8295   -0.0132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4306   -0.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6040    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034   -1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6308   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8775   -3.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048   -3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    1.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -0.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    4.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807   -3.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -0.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -2.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -1.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932   -1.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3648   -3.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6998   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1481   -2.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2104   -4.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -4.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2058   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592   -3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  1  0  0  0
 10 15  1  6  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71295838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAsQIAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPAAgCIAiVSUACAAAAgAgAACIEIAEgIUBoAwQAUQAAGlgCIgYO+mYKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9R,10R,11R)-5-(1-cyclohexenyl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>)-5-(cyclohexen-1-yl)-<I>N</I>,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O3/c1-3-23-21(27)19-16(13-26)18-12-25-17(20(19)24(18)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h8,10-11,16,18-20,26H,3-7,9,12-13H2,1-2H3,(H,23,27)/t16-,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YHJLTUAYXIDZER-IJXRJRJASA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
385.23654186

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C1N2CC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]1N2CC)CO

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.23654186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  15  6
12  16  8
16  20  8
17  19  8
19  20  8
5  12  8
5  17  8
7  29  6
8  13  5
9  31  5

$$$$