103996
  -OEChem-02210610052D

 21 21  0     0  0  0  0  0  0999 V2000
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
103996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgc8AAAAAEAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAAEAKBCggAwDIgkAAAwIJSJQCIAIIAUAAHIQAAAIgIIAiIZtHTwSJgCCCEyMgAlICAEAdAAAAAAAAEAIAAABAAAAgAAAAAIAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-amino-4-chloro-phenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-amino-4-chloro-phenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-amino-4-chloro-phenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-amino-4-chloro-phenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-amino-4-chloro-phenyl)acetamide

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
1.162

> <PUBCHEM_OPENEYE_MF>
C8H9ClN2O

> <PUBCHEM_OPENEYE_MW>
184.623

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=C(C=C1)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=C(C=C1)Cl)N

> <PUBCHEM_CACTVS_TPSA>
55.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
681431

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
051867835

> <PUBCHEM_SUBSTANCE_SYNONYM>
51867-83-5
EINECS 257-485-9
N-(3-Amino-4-chlorophenyl)acetamide

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51867-83-5

> <PUBCHEM_XREF_EXT_ID>
051867835

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=051867835

> <PUBCHEM_CID_ASSOCIATIONS>
103996  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  5  8
3  6  8
4  5  8
4  7  8
6  7  8

$$$$