60182306
  -OEChem-05132415262D

 37 40  0     0  0  0  0  0  0999 V2000
    2.8660   -6.3046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.0432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    3.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    2.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    1.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    4.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    6.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgYIAAAADArF3iS8wJIIBEiqAzV3VACSBCR9lxAamCE4ftgIZvLht5mcMQhkyAHI6YeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-5-[(1-phenyl-4-triazolyl)methylthio]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-5-[(1-phenyl-1,2,3-triazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylthio]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-20-21-17(24-16)25-11-14-10-23(22-19-14)15-4-2-1-3-5-15/h1-10H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
GMRWWIAYZWSOAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
369.0451089

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
369.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.0451089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
13  17  8
14  18  8
15  20  8
15  21  8
17  22  8
18  22  8
20  23  8
21  24  8
23  25  8
24  25  8
3  16  8
3  19  8
4  11  8
4  5  8
5  6  8
6  10  8
7  16  8
7  8  8
8  19  8
9  13  8
9  14  8

$$$$