44246750
  -OEChem-04182423452D

 62 63  0     1  0  0  0  0  0999 V2000
    7.6724    5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    9.1723    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3961    8.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8739   10.3526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1373    9.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1245    7.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706    9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    7.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    7.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   11.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   10.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    6.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    6.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    9.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   10.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   10.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   11.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   10.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   10.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    7.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    7.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    9.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    9.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    7.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    8.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    7.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    6.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    7.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   11.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   11.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   10.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   10.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   10.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    6.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993    8.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    6.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    9.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286    4.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   10.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   11.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   11.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   12.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   11.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 50  1  0  0  0  0
  2 28  1  0  0  0  0
  2 61  1  0  0  0  0
  3 29  1  0  0  0  0
  3 62  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  6  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADyzBmAQyDoMAAgCIAiDSCACCAAAgIAAIiAEOCIgIJjKCkROEcAAkwBGImAfTwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
butanedioic acid;(1<I>R</I>,9<I>R</I>)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27NO.C4H6O4/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;5-3(6)1-2-4(7)8/h5-7,12,14,18,21H,8-11H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t14?,18-,19-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFPNZIZLGZZGHO-FHCCZTKJSA-N

> <PUBCHEM_EXACT_MASS>
403.23587315

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.23587315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  18  8
14  19  8
18  20  8
19  21  8
20  21  8
7  15  5
8  16  3
9  31  6

$$$$