608124
  -OEChem-05142401142D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660   -0.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    1.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    0.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    1.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -2.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959    3.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    3.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    3.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
608124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngYyzvLJlgCoAyXyXASCiCAnIiAImaG+bNgOJvLEtbuEcShk1hHY+Qe42fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-acetamidoethyl)-5-methoxy-1<I>H</I>-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JISUWGUTYVGVCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
276.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
276.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
14  16  8
15  16  8
5  10  8
5  11  8
7  11  8
7  8  8
8  10  8
8  13  8

$$$$