140908022
  -OEChem-04242409032D

 63 68  0     0  0  0  0  0  0999 V2000
    2.0000    2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977   -0.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7630   -3.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172    0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745   -2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8092    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9153    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9153    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8092    2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    1.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    3.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -2.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    3.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050   -1.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956   -2.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581   -1.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206   -0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3141   -1.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2671   -1.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766   -0.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    3.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    4.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    3.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2963   -3.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   -3.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492   -0.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    2.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020    3.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    3.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    2.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128    2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -0.8070    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 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 54  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140908022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAABIAWAAAAA8YMEAAAAAAFjB9AAAHgAQAAAADizhngY31vdMFACgAyRjZACCiC0xMqAJ2KA+fJiMbuLE+ZuWOCjv0BvI6Cew0IMOiEAAQgASACAQgACEACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-1-naphthyl]piperidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-[5-[(3-methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-1-naphthalenyl]-4-piperidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]naphthalen-1-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_NAME>
1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]naphthalen-1-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]naphthalen-1-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-1-naphthyl]-4-piperidyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30N4O2/c1-27(15-32-16-27)17-33-22-7-8-26-24(14-22)29-18-31(26)21-6-5-19-3-2-4-25(23(19)13-21)30-11-9-20(28)10-12-30/h2-8,13-14,18,20H,9-12,15-17,28H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XWHGVPOHJVQVQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
442.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=CC5=C(C=CC=C5N6CCC(CC6)N)C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=CC5=C(C=CC=C5N6CCC(CC6)N)C=C4

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.23687621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
17  18  8
17  19  8
18  20  8
18  22  8
19  25  8
20  26  8
20  27  8
21  28  8
21  31  8
22  23  8
23  30  8
24  29  8
24  32  8
25  26  8
27  30  8
28  29  8
31  32  8
5  24  8
5  33  8
6  29  8
6  33  8

$$$$
