16222640
  -OEChem-04252402542D

 41 43  0     1  0  0  0  0  0999 V2000
    3.6750   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16222640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzhmAYwBoLABACAAiBCAAACCAAgIAAIiIAOCIgOJiKEsRqHOCCk0BGYqAeQ0OAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[4-(phenylmethyl)phenoxy]methyl]pyrrolidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(4-benzylphenoxy)methyl]pyrrolidine

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[[4-(phenylmethyl)phenoxy]methyl]pyrrolidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NXNMORHGFGYRDN-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
267.162314293

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
267.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)COC2=CC=C(C=C2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](NC1)COC2=CC=C(C=C2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.162314293

> <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>
10  13  8
11  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  7  6
8  10  8
8  11  8
9  13  8
9  14  8

$$$$