53382850
  -OEChem-05251304042D

 46 49  0     0  0  0  0  0  0999 V2000
    2.8660    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    4.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  2  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAjBngQx8PLIEACoAydydACCgCklAiAImKE4ZNiIIPrA1ZGEIYhghgLIyecYicCewAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O/c24-22-20(14-19-8-4-5-9-21(19)26-22)23(27)25-15-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H2,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XMFAEFAZCFUPJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
353.152812

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.41646

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4N=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4N=C3N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.152812

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
13  20  8
17  21  8
17  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
3  13  8
3  18  8
5  10  8
5  11  8
7  14  8
7  15  8
8  12  8
8  18  8
9  12  8
9  13  8
9  19  8

$$$$