889170
  -OEChem-04232419042D

 40 42  0     0  0  0  0  0  0999 V2000
    3.9771    0.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.5103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -1.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    3.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    3.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   -1.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  2  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
889170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABgAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAAABAAAAHgQQAAAACAjB0AQzwINAAAiMACVSUACCAABhAhgIiAAIZMiIYCLAkZGUIAhghgLIyGcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-amino-3-phenyl-2-thioxo-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-amino-3-phenyl-2-sulfanylidene-5-thiazolyl)-(4-methyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-azanyl-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-3-phenyl-2-thioxo-4-thiazolin-5-yl)-(4-methylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)19(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XEANEUCWOMKWJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
334.09220356

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C2=C(N(C(=S)S2)C3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C2=C(N(C(=S)S2)C3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.09220356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
1  16  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
6  15  8
6  16  8

$$$$