137321157
  -OEChem-08092309032D

 43 45  0     0  0  0  0  0  0999 V2000
   10.7263   -0.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    1.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    3.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -1.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -2.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -3.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -3.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363   -2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -3.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -3.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137321157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsQAAAAAAAAFiBgAAAHgAQAAAADQzhngY+gNLJlACoA7V3VACCiCA3IiAI2SG4ZNgIYPLA1fGUJQhglADIyYcYicCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[11-imino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[11-imino-6-[(E)-3-methoxy-1-oxoprop-2-enyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[11-imino-6-[(<I>E</I>)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[11-imino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[11-azanylidene-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[11-imino-6-[(E)-3-methoxyacryloyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9,19,21H,1-3H3,(H,22,24)/b5-4+,19-11?

> <PUBCHEM_IUPAC_INCHIKEY>
AMBGZHQTMCPRDB-SSQJTDSESA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
338.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)C=COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)/C=C/OC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  8
10  17  8
11  16  8
12  13  8
13  16  8
14  15  8
4  14  8
4  9  8
6  12  8
6  17  8
8  10  8
8  12  8
8  9  8
9  11  8

$$$$
