3034023
  -OEChem-05072422382D

 46 49  0     1  0  0  0  0  0999 V2000
    5.1065    0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    0.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    0.9672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0200    0.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8860    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    2.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    2.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    2.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -1.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521   -0.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    2.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    0.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  1  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAABQAAAHgAQAAAADDzhmAYwCILABACAAiBCAAACAAAgAAAIiIAICIgbJiKAsRinMAAm0AGeqAeQwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(4<I>S</I>)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGKAMARNFGKMLC-RBUKOAKNSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
309.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN[C@@H](C1)[C@H]2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
30.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  14  8
12  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8
4  24  5
5  25  6

$$$$