59178342
  -OEChem-05052405052D

 60 63  0     0  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5383   -1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
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 15 47  1  0  0  0  0
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 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
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 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59178342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgQQAAAADAjl2AawwYPAAAiIAi1S0ACCAAAlChAIiJkIZMgIYDLglZGUIQhglgDoyYcciACOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(3-formylphenyl)-1-piperazinyl]butyl]-2H-1-benzothiopyran-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2<I>H</I>-thiochromene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-(3-methanoylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-(3-formylphenyl)piperazino]butyl]-2H-thiochromene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O2S/c29-18-20-6-5-8-23(16-20)28-14-12-27(13-15-28)11-4-3-10-26-25(30)22-17-21-7-1-2-9-24(21)31-19-22/h1-2,5-9,16-18H,3-4,10-15,19H2,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OVHSKXWUGFQHNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
435.19804835

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.19804835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$