56673010
  -OEChem-04192422142D

 47 49  0     1  0  0  0  0  0999 V2000
    2.9132   -3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    1.3964    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6453   -0.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0113    2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113    2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    2.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    2.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -0.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    2.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939    3.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    4.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    1.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -2.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 47  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  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 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56673010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABAAAAHgAACAAADwTBmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQ0PIPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3R)-1-(cyclopropylmethyl)-3-isobutyl-pyrrolidin-3-yl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)-3-pyrrolidinyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>R</I>)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyrrolidin-3-yl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyrrolidin-3-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyrrolidin-3-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3R)-1-(cyclopropylmethyl)-3-isobutyl-pyrrolidin-3-yl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO/c1-14(2)11-18(16-4-3-5-17(20)10-16)8-9-19(13-18)12-15-6-7-15/h3-5,10,14-15,20H,6-9,11-13H2,1-2H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CEUGEKRVTDITKN-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
273.209264485

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO

> <PUBCHEM_MOLECULAR_WEIGHT>
273.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1(CCN(C1)CC2CC2)C3=CC(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@]1(CCN(C1)CC2CC2)C3=CC(=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.209264485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
14  18  8
15  19  8
18  20  8
19  20  8
3  11  5

$$$$