5210
  -OEChem-05052407172D

 45 46  0     1  0  0  0  0  0999 V2000
    5.0000   -2.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADyrBGCQyAIMAAACAAiBCAAACAAAgBQAIiAAIAogIICKBkxGEIAAggAAIiAcQgMAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(4-chlorophenyl)cyclobutyl]-<I>N</I>,<I>N</I>,3-trimethylbutan-1-amine

> <PUBCHEM_IUPAC_NAME>
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-butyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNAANXDKBXWMLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
279.1753775

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
279.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.1753775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  17  8
12  18  8
17  19  8
18  19  8
6  24  3
8  11  8
8  12  8

$$$$