3045392
  -OEChem-05092410312D

 41 44  0     1  0  0  0  0  0999 V2000
    2.0000   -0.4585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -1.4827    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3961   -1.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5301   -0.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3424   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -2.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798   -0.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913   -0.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913   -2.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -1.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -0.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  1  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3045392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjBQAAAHAIAAAAADQLBGCQyAIMAAACAAiBCAAACAAAgBQAIiAAIAogIICKBkxCEIAAggACIiAcQgMAOhAAAIAAQAACIAARAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,4<I>R</I>,9<I>a</I><I>R</I>)-6-chloro-2-methyl-4-phenyl-1,3,3<I>a</I>,4,9,9<I>a</I>-hexahydrobenzo[f]isoindole

> <PUBCHEM_IUPAC_NAME>
(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,4R,9aR)-6-chloranyl-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenz[f]isoindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHKXDUQRKZQCQV-KFKAGJAMSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
297.1284273

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
297.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2CC3=C(C=C(C=C3)Cl)C(C2C1)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@@H]2CC3=C(C=C(C=C3)Cl)[C@H]([C@@H]2C1)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.1284273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  14  8
11  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
3  22  5
4  23  5
5  11  5
9  10  8
9  13  8

$$$$