39869437
  -OEChem-06192423202D

 30 32  0     0  0  0  0  0  0999 V2000
    9.0443   -1.8069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    0.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgIQAAAADAvBnkQwwPPJkACoAyVyVACCgCAhAiAImSA4ZJhIIOLA0ZHEIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(1,3,4,5-tetrahydropyrid[4,3-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13ClN2O/c14-7-13(17)16-6-5-12-10(8-16)9-3-1-2-4-11(9)15-12/h1-4,15H,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
ACUYDSXGSCBUJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
248.0716407

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
248.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
36.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.0716407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
11  14  8
13  15  8
14  16  8
15  16  8
4  11  8
4  6  8
5  10  8
5  6  8

$$$$
