39869434
  -OEChem-06192423192D

 34 36  0     0  0  0  0  0  0999 V2000
    7.2101    3.5788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    1.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgB8AAAHgIQAAAADAvBnkQ8wPPJkACoAzV3VACCgCAxAiAI2aA4ZJhIIOLAkZHEIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[4-(1<I>H</I>-indol-3-yl)-3,6-dihydro-2<I>H</I>-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClN2O/c16-9-15(19)18-7-5-11(6-8-18)13-10-17-14-4-2-1-3-12(13)14/h1-5,10,17H,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
POXVSAPYKCBJHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
274.0872908

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
274.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1C2=CNC3=CC=CC=C32)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1C2=CNC3=CC=CC=C32)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
36.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.0872908

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
11  15  8
12  16  8
15  17  8
16  19  8
17  19  8
4  12  8
4  13  8
9  11  8
9  13  8

$$$$
