63555680
  -OEChem-05072422522D

 38 40  0     0  0  0  0  0  0999 V2000
    7.5013    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    4.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581   -2.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -3.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -4.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -3.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  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
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 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>
63555680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAADAzBngY+xvMMFACoA7R3RACCiCA1IiAI2CG+bNgMJvLEtbuEMShkwBHI6Yea2PKOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methoxyphenyl)-2-(5-methyl-1-indolyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone

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

> <PUBCHEM_IUPAC_INCHIKEY>
LVKRCUUXZCBSFB-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=CC2=C(C=C1)N(C=C2)CC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(C=C2)CC(=O)C3=CC(=CC=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  11  8
11  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  4  8
3  7  8
4  5  8
4  9  8
5  10  8
5  8  8
7  8  8
9  13  8

$$$$