4496542
  -OEChem-05231308372D

 57 60  0     0  0  0  0  0  0999 V2000
    4.5981    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -2.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843   -1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5094   -2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1997   -3.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6746   -2.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -0.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -0.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0551   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4496542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAYAAAADAyhngIyxrLABACqAyVyUAKSDAQhMgAYmCB2fJgOZqLE8d+HPCjk3BHY6AeQwIAOCACAQAQCACAQAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-phenoxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-butylphenyl)-6-methyl-5-benzotriazolyl]-2-phenoxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-phenoxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-phenoxy-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O2/c1-3-4-8-19-11-13-20(14-12-19)29-27-23-15-18(2)22(16-24(23)28-29)26-25(30)17-31-21-9-6-5-7-10-21/h5-7,9-16H,3-4,8,17H2,1-2H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XRIWBQMWNILAHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
414.205576

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.49954

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)COC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)COC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
69

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.205576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
12  13  8
12  20  8
13  21  8
14  18  8
15  19  8
16  17  8
16  20  8
17  21  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
3  4  8
3  5  8
30  31  8
4  12  8
5  13  8
9  14  8
9  15  8

$$$$