59178318
  -OEChem-05082417572D

 61 64  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
   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
   15.9244    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4827    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
    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
    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
   16.4804   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3273    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1004    1.0543    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
    4.6660    0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 26  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59178318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAhChAIiJkIZMgIYCLgkZGUIAhglgDoyYcQgAAOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3OS/c1-20-7-6-9-23(17-20)28-15-13-27(14-16-28)12-5-4-11-26-25(29)22-18-21-8-2-3-10-24(21)30-19-22/h2-3,6-10,17-18H,4-5,11-16,19H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OGKMHEJIJHSXOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
421.21878379

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4SC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4SC3

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.21878379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$