5561
  -OEChem-04242413282D

 22 21  0     0  0  0  0  0  0999 V2000
    7.1962    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    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
    3.7320    1.5000    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9750    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
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAIAAAAAAAPBAEQAAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N,N-bis(2-chloroethyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N,N-bis(2-chloroethyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>,<I>N</I>-bis(2-chloroethyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-chloro-N,N-bis(2-chloroethyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N,N-bis(2-chloroethyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tris(2-chloroethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
FDAYLTPAFBGXAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
203.003532

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12Cl3N

> <PUBCHEM_MOLECULAR_WEIGHT>
204.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCl)N(CCCl)CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCl)N(CCCl)CCCl

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.003532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$