44129620
  -OEChem-10101305022D

 43 45  0     1  0  0  0  0  0999 V2000
    4.2647   -2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -4.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2077   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -4.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -3.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44129620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzhmAYwxoLABACAAiRCQACCCAAhIgAIiIAObIgOJiLEsZuHOCjk0BHY6Aew0AAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-(phenylmethyl)-4-[[(2R)-2-pyrrolidinyl]methoxy]aniline

> <PUBCHEM_IUPAC_NAME>
N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HITMFLNAOQIZSN-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
282.173213

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
282.38008

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)COC2=CC=C(C=C2)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](NC1)COC2=CC=C(C=C2)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
33.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.173213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
12  13  8
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  8  5
9  10  8
9  11  8

$$$$