6918542
  -OEChem-05072421362D

 47 49  0     0  0  0  0  0  0999 V2000
    6.7210   -1.2800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -1.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    2.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    2.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    1.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    2.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    4.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    3.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -2.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  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
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAQAAADAzB3gY+x/MIFAKgAzRnRHDCiDAxIiAI2Dg+bJgMJuLEsZuEMChkwBHI6Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(benzenesulfonyl)-5-methoxy-3-indolyl]-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-<I>N</I>,<I>N</I>-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-methoxy-1-(phenylsulfonyl)indol-3-yl]-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-besyl-5-methoxy-indol-3-yl)ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AIJIQCBYMBZLJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
358.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
59.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  16  8
14  17  8
15  20  8
15  21  8
16  17  8
20  22  8
21  23  8
22  24  8
23  24  8
5  11  8
5  9  8
7  11  8
7  8  8
8  13  8
8  9  8
9  14  8

$$$$