71307
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 23 23  0     0  0  0  0  0  0999 V2000
    0.9523    8.0878    0.0359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    1.5573   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4608    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -2.0025    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    4.2734    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    2.1505    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    3.6314    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    4.3384    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    5.7232    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    6.3546    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    5.5868    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.9343    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    3.8139   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.3769    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -2.3527   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    6.2982    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    6.0743    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQAAAACArBliQ8gJLIEACoATV3VACCgCA3ByAI2KG4ZtgIYPLBl7HUIQhglgDIyYcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminoethyl)-5-chloro-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminoethyl)-5-chloro-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminoethyl)-5-chloropyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-azanylethyl)-5-chloranyl-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminoethyl)-5-chloro-picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
JZXRLKWWVNUZRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
199.05124

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
199.6375

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC=C1Cl)C(=O)NCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC=C1Cl)C(=O)NCCN

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.05124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
12  13  8
5  13  8
5  9  8
9  10  8

$$$$