60680
  -OEChem-10111523352D

 46 49  0     0  0  0  0  0  0999 V2000
    2.0000    2.4817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909    0.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140   -1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    3.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    3.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    3.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    3.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -3.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -3.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415    0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAABgAAAAABwAAAHgIAAAAADArBniQ+gJMIEACoAzV3VACCgCAxByAI2CA4ZpgIIOLBk5GEIAhghgDIyAcQgMAOhAAAIAAQAAAIAABAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)-1-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)-1-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(8-chloranyl-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FLTBEMVEAFMWDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
352.134241

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
352.85724

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.134241

> <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>
11  13  8
11  18  8
12  16  8
13  19  8
16  20  8
18  21  8
19  22  8
20  24  8
21  22  8
24  25  8
4  12  8
4  25  8

$$$$