2708
  -OEChem-06282408372D

 38 38  0     0  0  0  0  0  0999 V2000
    6.3301    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIACAAADAvBmEQwyIMAAgCIAiTSSACCAAAhAgAIiAEIZIgIIDLAkZHEYAhkgADIyAeYyLCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JCKYGMPEJWAADB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
303.0792842

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.0792842

> <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>
12  14  8
13  15  8
6  12  8
6  13  8
8  14  8
8  15  8

$$$$
