6869278
  -OEChem-04252405222D

 36 38  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.2586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    2.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    2.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    0.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    0.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -0.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    4.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  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 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABwAAAHAYYAAAADArBHgQzgJJjAACmAzZjYACSBAAgAgkduSAwZJiIYKKA0dGUpAhwmAIIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-[(<I>Z</I>)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1<I>H</I>-pyrazol-3-yl)-1<I>H</I>-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_NAME>
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-[(Z)-2-chloranyl-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN6S/c1-10-7-13(19-18-10)14-20-21-15(23)22(14)17-9-12(16)8-11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)(H,21,23)/b12-8-,17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
CVABTOKHXBADGM-BXOFLPTQSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
344.0610933

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN6S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NN1)C2=NNC(=S)N2N=CC(=CC3=CC=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C(=C/C3=CC=CC=C3)/Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.0610933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  12  8
15  19  8
15  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  10  8
3  13  8
4  11  8
4  5  8
5  9  8
6  10  8
6  7  8
7  13  8
9  12  8

$$$$