4053
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    6.0010    4.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3100    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 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
265

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADCvBmEQwyINAAgCIAiTSSACCAAAhAgAIiIGIZIgKIDLAkZHEYAhkkADIyAeYyKCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
SGDBTWWWUNNDEQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
304.074533

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
305.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl

>  <PUBCHEM_CACTVS_TPSA>
66.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.074533

>  <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>
13  15  8
14  16  8
12  6  3
7  13  8
7  14  8
9  15  8
9  16  8

$$$$
