2762720
  -OEChem-05112416022D

 57 60  0     1  0  0  0  0  0999 V2000
    8.7198    3.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    2.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    1.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -2.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -3.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -3.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    1.6774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4629    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -0.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074   -0.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    0.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    3.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101    0.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6004    0.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -0.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202   -0.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296    2.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8027    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558    2.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    4.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127    0.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    1.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -3.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -3.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  1  0  0  0  0
  6 25  1  0  0  0  0
  6 30  2  0  0  0  0
  7 30  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  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
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2762720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgB8AAAHgAQAAAADQjBngQ/wPPJkACoAzV3dACCgCExAiAI2aE4ZJiIIPLA0ZGEIAhgkwLIyAcYgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[6-(1H-indol-3-yl)-3-oxo-2-sec-butyl-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[2-butan-2-yl-6-(1<I>H</I>-indol-3-yl)-3-oxo-7<I>H</I>-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_NAME>
2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxidanylidene-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[6-(1H-indol-3-yl)-3-keto-2-sec-butyl-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWPWSXGBDMGKKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
405.22770851

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.22770851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  11  8
12  15  8
13  16  8
18  21  8
18  23  8
2  15  8
2  16  8
21  22  8
21  26  8
22  27  8
26  28  8
27  29  8
28  29  8
3  11  8
3  13  8
4  10  8
4  12  8
5  22  8
5  23  8
9  20  3

$$$$