1544903
  -OEChem-06191302302D

 35 37  0     0  0  0  0  0  0999 V2000
    6.8038    2.3702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    1.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    2.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -3.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1544903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHAQYAAAADAiBGAAxwILiAACkAiZiYACSAAAhAgkdqAAgZJiIIKLAkZGEIAhwmAJIyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-3-(3-phenyl-5-thioxo-1H-1,2,4-triazol-4-yl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-phenyl-3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-3-(3-phenyl-5-thioxo-1H-1,2,4-triazol-4-yl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N5S2/c21-14(16-12-9-5-2-6-10-12)19-20-13(17-18-15(20)22)11-7-3-1-4-8-11/h1-10H,(H,18,22)(H2,16,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
KUNDFPCSAFTNBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
327.061237

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.42722

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NNC(=S)N2NC(=S)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NNC(=S)N2NC(=S)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.061237

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
3  10  8
3  8  8
5  10  8
5  6  8
6  8  8
9  11  8
9  12  8

$$$$