939062
  -OEChem-05201302532D

 49 52  0     0  0  0  0  0  0999 V2000
    3.6452   -2.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5421    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8401    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1867    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0444    1.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8053    0.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    1.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2161    3.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6844    3.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    3.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842    2.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981    1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7666    3.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    0.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355   -2.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -1.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -2.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 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 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
939062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB/gAAHgAQAAAADAzhngY39vbJlACgAyZjZACCiC0xMqAJ2aA+fJiMbuLE+duWPCjs0BPI6Cew0LMOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-cyclohexenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexen-1-yl)ethyl-(8-ethoxy-5H-pyrimid[5,4-b]indol-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O/c1-2-25-15-8-9-17-16(12-15)18-19(24-17)20(23-13-22-18)21-11-10-14-6-4-3-5-7-14/h6,8-9,12-13,24H,2-5,7,10-11H2,1H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WCUQVQUPGJPBCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
336.195011

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.43076

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCC4=CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCC4=CCCCC4

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.195011

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
16  17  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  14  8
3  18  8
4  15  8
4  23  8
5  17  8
5  23  8

$$$$