5488631
  -OEChem-05082405192D

 56 60  0     1  0  0  0  0  0999 V2000
    2.5381   -0.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    0.7071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -0.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    0.7162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8443   -0.7906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8652   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    2.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    0.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    3.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    3.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    2.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    3.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -3.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -3.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 56  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  1  0  0  0
  5 11  1  0  0  0  0
  5 27  1  1  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAABgAAAAAAA8YMEAAAAWAADxAAAAHgAACAAADyzBmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>R</I>,10<I>R</I>,11<I>S</I>)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZJPPZHRNFQRRE-AZIXLERZSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
337.240564612

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=C)CC23C1C(CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC(=C)C[C@@]23[C@@H]1[C@@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.240564612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  22  8
20  24  8
22  25  8
24  25  8
3  8  5
4  26  5
5  27  5
6  17  5
9  13  8
9  20  8

$$$$