65096
  -OEChem-04192417022D

 38 39  0     0  0  0  0  0  0999 V2000
    3.0000   -2.3794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905    1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -1.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333    3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    1.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    1.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -0.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540    0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473    1.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    2.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    3.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    4.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    3.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngY+xvLJlICoAzV3VDCCiCAxIiAA2aA+7JgNJuLEsZuEMCpm1hnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(2-acetamidoethyl)-5-methoxy-1<I>H</I>-indol-6-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QQEILXDLZRLTME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
328.07290741

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.07290741

> <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>
10  11  8
10  14  8
11  13  8
11  16  8
13  17  8
16  18  8
17  19  8
18  19  8
8  13  8
8  14  8

$$$$