3050111
  -OEChem-05102423502D

 49 51  0     1  0  0  0  0  0999 V2000
    2.8660   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    1.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0437    2.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9270    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366    2.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5340    0.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    1.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    3.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    3.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0060    0.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    1.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3090    2.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    4.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    4.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  5 25  1  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3050111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADQzBngY+xvLIFACgAzRnRACCiCAxIiAI2KA+bJgMJuLEsZuEMChk0BHI6AewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-4-[3-[(3R,4R)-3-vinyl-4-piperidyl]propyl]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(3R,4R)-3-ethenyl-4-piperidinyl]propyl]-6-methoxyquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(3<I>R</I>,4<I>R</I>)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline

> <PUBCHEM_IUPAC_NAME>
4-[3-[(3R,4R)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(3R,4R)-3-ethenylpiperidin-4-yl]propyl]-6-methoxy-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-4-[3-[(3R,4R)-3-vinyl-4-piperidyl]propyl]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XFXANHWIBFMEOY-JKSUJKDBSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
310.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1)CCCC3CCNCC3C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1)CCC[C@@H]3CCNC[C@@H]3C=C

> <PUBCHEM_CACTVS_TPSA>
34.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.204513457

> <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>
13  15  8
13  16  8
15  17  8
15  18  8
16  19  8
17  20  8
18  21  8
20  22  8
21  22  8
3  17  8
3  19  8
4  7  5
5  11  5

$$$$