54663350
  -OEChem-05092406472D

 55 57  0     1  0  0  0  0  0999 V2000
    2.6749   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -3.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    0.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148   -1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -2.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4070   -1.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0648   -1.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8392   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1658   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0643   -2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442   -0.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8558   -2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2484   -4.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -4.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175    3.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5795    4.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
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  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  1  0  0  0
 12 16  1  6  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
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 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54663350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYDAAPAAgCIACVSUACAAAAgAgAICIEIAEiIUBoAwQAUQAAOlgKIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N11,N12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N11,N12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

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

> <PUBCHEM_IUPAC_NAME>
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxidanylidene-N11,N12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9R,10R,11R)-6-keto-10-methylol-N,N'-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N4O4/c1-3-8-20-18(26)16-12(11-24)14-10-22-13(6-5-7-15(22)25)17(16)23(14)19(27)21-9-4-2/h5-7,12,14,16-17,24H,3-4,8-11H2,1-2H3,(H,20,26)(H,21,27)/t12-,14-,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKLZZUQICAYBSH-GUDXXQAFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
376.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)NCCC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)NCCC)CO

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  5
11  30  5
12  16  6
14  18  8
18  20  8
19  21  8
20  21  8
6  14  8
6  19  8
9  28  6

$$$$