1077532
  -OEChem-05062402572D

 60 64  0     0  0  0  0  0  0999 V2000
    3.5737    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    2.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -0.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    0.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7317   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7317    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -1.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -3.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -3.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -3.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -4.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -4.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    2.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    3.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    4.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    3.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    4.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735   -0.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735    0.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -1.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3401   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 25  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1077532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
987

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAYAAAAAwQIEAAAAAAACAAAAAHgAQAAAADCjBgAQDAAPAAACoAiN2dACAAAGgAgAJCIEoAFiIAAoAyQAEAAAAFgKIgcMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-cyclohexyl-<I>N</I>-cyclopentyl-6-imino-11-methyl-2-oxo-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>
7-cyclohexyl-N-cyclopentyl-6-imino-11-methyl-2-oxo-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-7-cyclohexyl-N-cyclopentyl-11-methyl-2-oxidanylidene-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O2/c1-15-8-7-13-28-21(15)27-22-19(24(28)31)14-18(23(30)26-16-9-5-6-10-16)20(25)29(22)17-11-3-2-4-12-17/h7-8,13-14,16-17,25H,2-6,9-12H2,1H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
PMBBLHWSKNDLKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
419.23212518

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.23212518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
19  22  8
20  21  8
21  24  8
22  24  8
22  25  8
26  27  8
27  29  8
28  30  8
29  30  8
3  19  8
3  20  8
5  19  8
5  26  8
6  25  8
6  26  8
6  28  8

$$$$