110634
  -OEChem-05062402542D

 66 69  0     0  0  0  0  0  0999 V2000
    3.0000   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2120   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5995    0.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9219    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  4 22  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 23  1  0  0  0  0
  9 51  1  0  0  0  0
 10 23  2  0  0  0  0
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 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
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 13 15  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 24  2  0  0  0  0
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 32 60  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
110634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAEABwAAAHgQYQAAADAzh3wYzl5dqFAKoAydydHDSjD0nMKAduBm+XNiMbrrE+TuWOaDuyBPIqWeQwCAOAIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1<I>H</I>-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-ethoxy-5-(4-ethylpiperazino)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SECKRCOLJRRGGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
488.22057470

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.22057470

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  23  8
10  29  8
11  25  8
11  28  8
17  19  8
17  20  8
19  21  8
20  24  8
21  22  8
22  24  8
26  28  8
26  29  8
8  25  8
8  26  8
8  9  8
9  23  8

$$$$