15429212
  -OEChem-04232413362D

 36 37  0     0  0  0  0  0  0999 V2000
    3.7320    0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15429212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngQ+zvPJlACoAzT3TACCiCAxIiAI2aA+bJgMJuLEsZuGOijm0BnI6Aew0OMOgAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[2-(dimethylamino)ethyl]-1<I>H</I>-indol-4-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTLRUOSYLFOFHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
246.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC2=C1C(=CN2)CCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC2=C1C(=CN2)CCN(C)C

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
3  10  8
3  9  8
5  10  8
5  7  8
7  11  8
7  9  8
9  12  8

$$$$