60182296
  -OEChem-04252411082D

 40 43  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
    5.5009    4.8046    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
    4.1349    1.7658    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
    6.3669    4.3046    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
    7.2329    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    5.8046    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
    3.3660   -0.7658    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
    2.0000   -3.8046    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
    2.0000   -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
    4.4228    4.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    4.1970    0.0000 H   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
    6.3669    3.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    4.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    6.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    6.1146    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
    1.4631   -3.4946    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
    1.4631   -5.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgYIAAAADArF3iS8gJIIBEiqAzV3VACSBAR9lxAa2CE4ftgIZrLhtxmcMQhkyAHIqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14ClN5OS/c19-15-8-6-14(7-9-15)17-21-22-18(25-17)26-12-16-11-24(23-20-16)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
UXDQHYZEBDZLND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
383.0607590

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14ClN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
383.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.0607590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
10  15  8
11  12  8
14  16  8
15  17  8
16  18  8
17  18  8
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  20  8
3  21  8
4  11  8
4  5  8
5  6  8
6  12  8
7  20  8
7  8  8
8  21  8

$$$$