68943
  -OEChem-05052406172D

 43 45  0     0  0  0  0  0  0999 V2000
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -2.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   -2.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -2.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021   -1.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -1.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -2.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 37  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  3  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAACAAADETBmAQwAIMAAgDAEiBCAAgCAAAgAAAIiAAICIgIJiKAkRCEcAAkwAGImAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-diphenyl-4-pyrrolidin-1-yl-but-2-yn-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1,1-diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol

> <PUBCHEM_IUPAC_NAME>
1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-diphenyl-4-pyrrolidin-1-yl-but-2-yn-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-diphenyl-4-pyrrolidino-but-2-yn-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13,22H,7-8,15-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
LWPXJPFOEPMIRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
291.162314293

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
291.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.162314293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
10  15  8
11  14  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  21  8
20  22  8

$$$$