582669
  -OEChem-06202408562D

 29 30  0     0  0  0  0  0  0999 V2000
    8.5458    2.8345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    3.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  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  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  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
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
582669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQAAAADAvBnkQ8wPLJkACoAzV3VACCgCAxAiAI2aA4ZJhIIOLAkZHEIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[2-(1H-indol-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
VUOXPQXFKCXXFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
236.0716407

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
236.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
44.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.0716407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$
