60230854
  -OEChem-04252402372D

 55 59  0     1  0  0  0  0  0999 V2000
    7.4280    0.1162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -2.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -0.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -1.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767   -1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    2.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -3.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -2.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -3.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8669    0.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2427   -3.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -1.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
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  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
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 14 18  1  0  0  0  0
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 15 43  1  0  0  0  0
 17 19  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60230854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB0AAAHgQQAAAADCzF3gezn5PIFAisAyVydACC+KlhKjkJiDW+rJidZrKkvTu0MCps0ROOqCe42LOOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-(4-methylpiperazin-1-yl)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-(4-methyl-1-piperazinyl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-(4-methylpiperazino)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O3S/c1-26-9-11-27(12-10-26)21(16-5-3-2-4-6-16)22(28)25-23-24-18(14-31-23)17-7-8-19-20(13-17)30-15-29-19/h2-8,13-14,21H,9-12,15H2,1H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BDOCFKBEBUOFTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
436.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  21  8
1  25  8
13  16  3
14  17  8
14  18  8
17  19  8
18  20  8
19  22  8
20  22  8
23  25  8
24  26  8
24  29  8
26  27  8
27  28  8
28  30  8
29  30  8
8  21  8
8  23  8

$$$$