652906
  -OEChem-05092423402D

 54 57  0     1  0  0  0  0  0999 V2000
    3.6180    3.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -1.7965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -0.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -1.7619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -1.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.7656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    4.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -4.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    4.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    4.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    4.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    4.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -3.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -2.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -2.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -3.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460    0.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -4.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -4.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -4.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -1.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -2.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345   -3.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
652906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
925

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAAgQIAAAAAAAACAAAAAHgAQAAAADBThgAYDAAPABACoAiN2dACAAAGgAgAJCIEoAFiKAAoAyQAHAAAEFgKYgcKQEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,10,12H2,1-2H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ILTIVSWYMRRPHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
395.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=C(C4=N2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=C(C4=N2)C

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  16  8
15  18  8
15  20  8
16  20  8
16  21  8
22  24  8
24  27  8
25  28  8
27  28  8
5  14  8
5  18  8
6  21  8
6  22  8
6  25  8
7  14  8
7  22  8
9  13  3

$$$$