53299581
  -OEChem-04252412592D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5321    1.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADArBniQx8PLIEACoAydydACCgCklByAImKE4ZtiIIPrB15GEIYhghgLIyecYicCeBAAAAACDAAAIAAAAAQYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-[(2,4-dichlorophenyl)methyl]-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-(2,4-dichlorobenzyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13Cl2N3O/c18-12-6-5-11(14(19)8-12)9-21-17(23)13-7-10-3-1-2-4-15(10)22-16(13)20/h1-8H,9H2,(H2,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LLCFXDKVMACDOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
345.0435674

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.0435674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
12  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
5  11  8
5  14  8
7  10  8
7  14  8
8  10  8
8  11  8
8  15  8

$$$$