4033
  -OEChem-05211318402D

 19 18  0     0  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  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
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAIAAAAAAAPBAEQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-chloroethyl)-N-methylethanamine

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-chloroethyl)-N-methylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(2-chloroethyl)-N-methyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(2-chloroethyl)-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
155.026855

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11Cl2N

> <PUBCHEM_MOLECULAR_WEIGHT>
156.05354

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCl)CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCl)CCCl

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.026855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$