44143120
  -OEChem-05102422102D

 57 61  0     1  0  0  0  0  0999 V2000
    4.2690    0.2673    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    5.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -2.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    2.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    4.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -4.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -4.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -5.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  3 30  1  0  0  0  0
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  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
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 14 20  1  0  0  0  0
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 20 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 29  1  0  0  0  0
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 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAADBVAAAHAAQAAAADCjBGAQwAMPAAACAAiBCAAACAAAgAAAIiIAIAIgIYCKAkRGUIAAgkACIiAcQgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-[2-(1-naphthyl)ethyl]-2-(1-naphthylmethyl)piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-[2-(1-naphthalenyl)ethyl]-2-(1-naphthalenylmethyl)piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-(2-naphthalen-1-ylethyl)-2-(naphthalen-1-ylmethyl)piperazine

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(2-naphthalen-1-ylethyl)-2-(naphthalen-1-ylmethyl)piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(2-naphthalen-1-ylethyl)-2-(naphthalen-1-ylmethyl)piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-[2-(1-naphthyl)ethyl]-2-(1-naphthylmethyl)piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N2/c1-3-13-26-21(7-1)9-5-11-23(26)15-17-29-18-16-28-20-25(29)19-24-12-6-10-22-8-2-4-14-27(22)24/h1-14,25,28H,15-20H2/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQXYIJLFFYAVPF-RUZDIDTESA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
380.225248902

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(CN1)CC2=CC=CC3=CC=CC=C32)CCC4=CC=CC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN([C@@H](CN1)CC2=CC=CC3=CC=CC=C32)CCC4=CC=CC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
15.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.225248902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  8
10  13  8
11  14  8
11  16  8
12  15  8
12  18  8
13  17  8
14  20  8
14  22  8
15  19  8
15  21  8
16  23  8
17  19  8
18  25  8
20  24  8
20  27  8
21  26  8
22  28  8
23  24  8
25  26  8
27  29  8
28  29  8
3  6  5

$$$$