22510102
  -OEChem-05112415212D

 50 52  0     0  0  0  0  0  0999 V2000
    5.1871    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438   -3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    4.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116   -2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    4.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087   -1.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -2.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1762   -0.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827   -3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614   -0.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651   -4.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471   -5.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2438   -4.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22510102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAYAAAADAzBngY+xvLIBACqAzV3VACSDAAhogAamKE+bJgMJrLE8duEtChm3hHI6AeYw2AOCAACAAAKAAAQAAQAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methoxyphenyl)methyl]-5-(5-methylindazol-1-yl)-5-oxo-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methoxyphenyl)methyl]-5-(5-methyl-1-indazolyl)-5-oxopentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-methoxyphenyl)methyl]-5-(5-methylindazol-1-yl)-5-oxopentanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-methoxyphenyl)methyl]-5-(5-methylindazol-1-yl)-5-oxopentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methoxyphenyl)methyl]-5-(5-methylindazol-1-yl)-5-oxidanylidene-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-keto-5-(5-methylindazol-1-yl)-N-o-anisyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3/c1-15-10-11-18-17(12-15)14-23-24(18)21(26)9-5-8-20(25)22-13-16-6-3-4-7-19(16)27-2/h3-4,6-7,10-12,14H,5,8-9,13H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UXAUTCANUYHDPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
365.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N(N=C2)C(=O)CCCC(=O)NCC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(N=C2)C(=O)CCCC(=O)NCC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
10  14  8
12  15  8
12  16  8
14  19  8
15  17  8
17  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  10  8
4  6  8
6  16  8

$$$$