49835877
  -OEChem-05142401392D

 38 40  0     0  0  0  0  0  0999 V2000
    7.2566    2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    3.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    3.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    4.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    3.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -2.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49835877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAIAAAADAzBngYyzvIIBACqAyTyTACSDAAhogAY2CC+bJgOJqLE8fuFtChkyBHY6AewwPAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-(3-methoxyphenyl)indazol-1-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(3-methoxyphenyl)-1-indazolyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-(3-methoxyphenyl)indazol-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-(3-methoxyphenyl)indazol-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-(3-methoxyphenyl)indazol-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(3-methoxyphenyl)indazol-1-yl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O3/c1-21-13-7-5-6-12(10-13)17-14-8-3-4-9-15(14)19(18-17)11-16(20)22-2/h3-10H,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKESSCOHFVBZRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
296.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  13  8
12  14  8
13  14  8
15  17  8
16  19  8
17  20  8
19  20  8
4  5  8
4  7  8
5  8  8
6  11  8
6  7  8
6  8  8
7  12  8
9  15  8
9  16  8

$$$$