62023218
  -OEChem-05072405102D

 38 40  0     0  0  0  0  0  0999 V2000
    6.6353    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    3.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -4.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -3.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164   -3.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  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 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62023218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAADAzBngY+xvMMFACoA7R3RACCiCA1IiAI2CG+bNgMJvLEtbuEMShkwBHI6YeYzMDOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methoxyphenyl)-2-(3-methyl-1-indolyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2/c1-13-11-19(17-6-4-3-5-16(13)17)12-18(20)14-7-9-15(21-2)10-8-14/h3-11H,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AFYHVKZAEULJSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
279.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
31.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
13  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  4  8
3  8  8
4  5  8
4  9  8
5  10  8
5  6  8
6  8  8
9  13  8

$$$$