130493
  -OEChem-05241308482D

 45 47  0     0  0  0  0  0  0999 V2000
    4.5981    5.8815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -4.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -5.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -4.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -2.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -5.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -5.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADg6BmyY31oZIFACqAidzdACSjCszp6AdyACPboiObiLFu7uVMChsyBNY6CeQwPAPjAABAAAAEAAYAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[1-(4-chlorophenyl)-1-methyl-ethyl]-2-methoxy-phenyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxy-phenyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[1-(4-chlorophenyl)-1-methyl-ethyl]-2-methoxy-phenyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN4O2/c1-19(2,12-4-7-14(20)8-5-12)13-6-9-15(16(10-13)26-3)24-11-22-18(23-24)17(21)25/h4-11H,1-3H3,(H2,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
STTFFDLZKCMBQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
370.119654

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.83276

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC=C(C=C1)Cl)C2=CC(=C(C=C2)N3C=NC(=N3)C(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC=C(C=C1)Cl)C2=CC(=C(C=C2)N3C=NC(=N3)C(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.119654

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$