119376
  -OEChem-04262414282D

 54 56  0     0  0  0  0  0  0999 V2000
   11.7920    3.3244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414    3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235   -0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168   -0.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    1.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127    0.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    1.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    2.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    2.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8954    1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919    4.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2952    4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133    4.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -4.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -4.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQQQAAADQjhnga+yPNMFAKoAzT3THCCgCA1AiAI2KE4bNgIZvrAtZmWMYhm0AHI6ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[2-(methanesulfonamido)ethyl]-4-piperidyl]methyl 1-methylindole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-indolecarboxylic acid [1-[2-(methanesulfonamido)ethyl]-4-piperidinyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[2-(methylsulfonylamino)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylindole-3-carboxylic acid [1-[2-(methanesulfonamido)ethyl]-4-piperidyl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOZPSIXKYJUTKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
393.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18  19  8
18  21  8
19  20  8
19  23  8
20  24  8
23  26  8
24  27  8
26  27  8
8  20  8
8  21  8

$$$$