5262098
  -OEChem-04252423552D

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    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5262098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIAAAAACAbhkCYyBoMABACAACBCAAACCAAgJUAIiAAOC4gMJiOFMxqGOCCmwBGIqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dichlorophenoxy)-N,N-dipropyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dichlorophenoxy)-N,N-dipropyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dichlorophenoxy)-<I>N</I>,<I>N</I>-dipropylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dichlorophenoxy)-N,N-dipropylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-bis(chloranyl)phenoxy]-N,N-dipropyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dichlorophenoxy)propyl-dipropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23Cl2NO/c1-3-8-18(9-4-2)10-5-11-19-15-7-6-13(16)12-14(15)17/h6-7,12H,3-5,8-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JFNHPUYJQSMFSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.9

> <PUBCHEM_EXACT_MASS>
303.1156697

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23Cl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
304.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)CCCOC1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)CCCOC1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.1156697

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$