660368
  -OEChem-04262403122D

 53 56  0     0  0  0  0  0  0999 V2000
    6.3981    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -1.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    2.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   -1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -1.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -2.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    3.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    3.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    2.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -5.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    4.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    5.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    4.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  2  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
660368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
931

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwQIEAAAAAAACBAAAAHgAQAAAADADBmAQzAIPAAACoAiN2dACCAAGgAgAJiIEoANiIICqA2RGEIAAglgKIiccQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0<SUP>3,8</SUP>]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanylidene-N-ethyl-11-methyl-2-oxidanylidene-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-6-imino-2-keto-11-methyl-7-phenethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UHMGUMDYSUGSAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
401.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  8
10  16  8
12  13  8
13  15  8
14  18  8
17  24  8
17  25  8
18  21  8
19  22  8
21  22  8
24  26  8
25  27  8
26  29  8
27  29  8
3  12  8
3  8  8
4  14  8
4  16  8
4  19  8
5  14  8
5  8  8
8  10  8

$$$$