644851
  -OEChem-04232421112D

 28 30  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIYAAAADAKBGyAxEIZrEACiAiJiJACSgAugBaAdqCAgBpiIKKKBmxGEIAhgiAKIiAcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-chlorophenyl)-3-phenyl-1<I>H</I>-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10ClN3/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AHWJVKKSEVAPMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
255.0563250

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
255.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NNC(=N2)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NNC(=N2)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.0563250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
2  4  8
2  5  8
3  5  8
3  7  8
4  7  8
6  10  8
6  9  8
8  11  8
8  12  8
9  13  8

$$$$