70618777
  -OEChem-04232415182D

 39 39  0     0  0  0  0  0  0999 V2000
    4.8671    0.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    9.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   10.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   10.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    9.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70618777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADA7BmCQyyILAAgCIAqTSSACCAAAlBwAIiIGIZsgKIDrBl5GEIYhgkABIyccYiMCOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;[5-chloro-2-(methylamino)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;[5-chloro-2-(methylamino)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;[5-chloro-2-(methylamino)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;[5-chloro-2-(methylamino)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;[5-chloranyl-2-(methylamino)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;[5-chloro-2-(methylamino)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12ClNO.C2H5NO2/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10;3-1-2(4)5/h2-9,16H,1H3;1,3H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
TYLDHYQKYDVUEE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
320.0927701

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2.C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.0927701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  18  8
17  20  8
18  20  8
7  11  8
7  8  8
8  12  8

$$$$