53383642
  -OEChem-05102414382D

 37 39  0     0  0  0  0  0  0999 V2000
    2.5000   -3.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -3.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    1.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    2.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -4.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -3.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  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 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAjF2ASwwYNAAAiMAiVSUACDAIBlChFIiBkIZMgIYDrg1ZGUIYhghgDoyccQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-amino-3-thienyl)-(4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-amino-3-thiophenyl)-(4-phenyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-azanylthiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-amino-3-thienyl)-(4-phenylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3OS/c16-14-13(6-11-20-14)15(19)18-9-7-17(8-10-18)12-4-2-1-3-5-12/h1-6,11H,7-10,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
VEZKIDOGGPMIOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
287.10923335

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
287.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)N

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.10923335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  15  8
1  20  8
10  13  8
10  14  8
12  15  8
12  18  8
13  16  8
14  17  8
16  19  8
17  19  8
18  20  8

$$$$