2081
  -OEChem-04262406242D

 35 35  0     1  0  0  0  0  0999 V2000
    2.8660   -3.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADG7BmCQyCIBABACIAiDSCAACAAAgBQAIiIGAAogKICKBExCDIAAk0AEIiAeAwOAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-chlorophenyl)-1,1-dimethyl-ethyl] 2-aminopropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

> <PUBCHEM_IUPAC_NAME>
[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(4-chlorophenyl)-2-methyl-propan-2-yl] 2-azanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminopropionic acid [2-(4-chlorophenyl)-1,1-dimethyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FZSPJBYOKQPKCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
255.1026065

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
255.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.1026065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  15  8
14  17  8
15  17  8
11  4  3
9  12  8
9  13  8

$$$$