60680
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 46 49  0     0  0  0  0  0  0999 V2000
    8.3784    2.6494   -1.4695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    1.5164    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4643    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.4173   -2.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.2677   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.4806   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.7791   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -0.3915   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    2.1990    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.3744   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -1.8698   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    0.1718   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.8074    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -2.2403    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.6671   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    2.1301    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    1.2668   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    0.8750   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -4.0537   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    1.9633   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    1.7674   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    3.6370    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -4.5754   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -3.7127   -2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.2742   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -1.5510   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    2.1634   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.1732   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.2703   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.9618    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.3678    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.3831   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -0.6549    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -0.6156    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -2.3964   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -2.8816    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.4131   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    0.7282    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -4.7128   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    2.6593   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    3.9932    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    3.9991    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    4.0088   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -5.6425   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -4.1060   -3.0686 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

$$$$