19143
  -OEChem-05052413362D

 45 48  0     1  0  0  0  0  0999 V2000
    2.7976   -2.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    1.1816    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0739    0.4134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961    2.3619    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3327    1.3793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3456   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -0.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160    1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    0.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    0.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    1.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    2.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173    3.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    3.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -1.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  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  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADyzBmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQYVFVRQLZMJKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
271.193614421

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.193614421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
11  14  8
11  17  8
14  18  8
17  19  8
18  20  8
19  20  8
3  15  3
4  16  3
5  10  3

$$$$