70539127
  -OEChem-05062414442D

 67 68  0     1  0  0  0  0  0999 V2000
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   10.6603    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0420   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  3  0  0  0
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 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 55  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  2  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70539127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADSzBmAYyBoPABACIAiFSEACCCAAgIAAIiIAOiMgNZyKEMRqUMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[2-(isobutylamino)-1-methyl-ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[1-(2-methylpropylamino)propan-2-yl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[1-(2-methylpropylamino)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[1-(2-methylpropylamino)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[1-(2-methylpropylamino)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[2-(isobutylamino)-1-methyl-ethyl]piperazino]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H37N3O4/c1-17(2)15-24-16-18(3)25-9-11-26(12-10-25)22(27)8-7-19-13-20(28-4)23(30-6)21(14-19)29-5/h7-8,13-14,17-18,24H,9-12,15-16H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJHIYKDUSGJKKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
419.27840667

> <PUBCHEM_MOLECULAR_FORMULA>
C23H37N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
419.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNCC(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNCC(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.27840667

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  21  1
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8
8  14  3

$$$$