62876
  DSViewer          3D                             0

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.4912    1.7011    0.0828 O   0  0  0  0  0  0  0  0  0  1
    3.3446   -0.3212    0.1340 O   0  0  0  0  0  0  0  0  0  2
    5.5305    3.8849    0.0642 C   0  0  0  0  0  0  0  0  0  3
    5.7385    2.3708   -0.1309 C   0  0  0  0  0  0  0  0  0  4
    4.6340    0.2786   -0.0669 C   0  0  3  0  0  0  0  0  0  5
    6.8606    4.6262   -0.1554 C   0  0  0  0  0  0  0  0  0  6
    1.9665   -2.2998    0.1675 C   0  0  0  0  0  0  0  0  0  7
    3.3972   -1.7474   -0.0042 C   0  0  0  0  0  0  0  0  0  8
    1.9426   -3.8023    0.0762 C   0  0  0  0  0  0  0  0  0  9
    5.6425   -0.2647    0.9757 C   0  0  0  0  0  0  0  0  0 10
    6.6431    6.1373    0.0498 C   0  0  0  0  0  0  0  0  0 11
    0.7752   -4.4428    0.1413 C   0  0  0  0  0  0  0  0  0 12
    3.1868   -4.5653   -0.0773 C   0  0  0  0  0  0  0  0  0 13
    0.7320   -5.9037    0.0577 C   0  0  0  0  0  0  0  0  0 14
    3.1470   -5.8951   -0.1507 C   0  0  0  0  0  0  0  0  0 15
    1.8610   -6.5963   -0.0806 C   0  0  0  0  0  0  0  0  0 16
    4.7933    4.2442   -0.6538 H   0  0  0  0  0  0  0  0  0 17
    5.1742    4.0735    1.0769 H   0  0  0  0  0  0  0  0  0 18
    6.4763    2.0075    0.5845 H   0  0  0  0  0  0  0  0  0 19
    6.0888    2.1771   -1.1448 H   0  0  0  0  0  0  0  0  0 20
    4.9923    0.0492   -1.0811 H   0  0  0  0  0  0  0  0  0 21
    7.6005    4.2650    0.5589 H   0  0  0  0  0  0  0  0  0 22
    7.2152    4.4443   -1.1699 H   0  0  0  0  0  0  0  0  0 23
    1.5847   -1.9979    1.1427 H   0  0  0  0  0  0  0  0  0 24
    1.3308   -1.8870   -0.6159 H   0  0  0  0  0  0  0  0  0 25
    3.7778   -2.0089   -0.9916 H   0  0  0  0  0  0  0  0  0 26
    4.0497   -2.1686    0.7606 H   0  0  0  0  0  0  0  0  0 27
    5.7448   -1.3432    0.8553 H   0  0  0  0  0  0  0  0  0 28
    5.2814   -0.0445    1.9803 H   0  0  0  0  0  0  0  0  0 29
    6.6120    0.2106    0.8262 H   0  0  0  0  0  0  0  0  0 30
    7.5843    6.6648   -0.1053 H   0  0  0  0  0  0  0  0  0 31
    6.2881    6.3194    1.0641 H   0  0  0  0  0  0  0  0  0 32
    5.9029    6.4986   -0.6642 H   0  0  0  0  0  0  0  0  0 33
   -0.1494   -3.8773    0.2570 H   0  0  0  0  0  0  0  0  0 34
    4.1428   -4.0445   -0.1313 H   0  0  0  0  0  0  0  0  0 35
   -0.2242   -6.4245    0.1087 H   0  0  0  0  0  0  0  0  0 36
    4.0711   -6.4623   -0.2629 H   0  0  0  0  0  0  0  0  0 37
    1.8291   -7.6842   -0.1416 H   0  0  0  0  0  0  0  0  0 38
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  6 11  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 34  1  0  0  0
 13 15  2  0  0  0
 13 35  1  0  0  0
 14 16  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgYICKAERCiIAAkwAEMiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-butoxyethoxy)ethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-butoxyethoxy)ethylbenzene

> <PUBCHEM_IUPAC_NAME>
2-(1-butoxyethoxy)ethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-butoxyethoxy)ethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-butoxyethoxy)ethylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JBEADRDKGADTFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.162

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.323

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(C)OCCC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(C)OCCC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
13  15  8
14  16  8
15  16  8
5  21  3
9  12  8
9  13  8

$$$$
