53299582
  -OEChem-04182408162D

 47 50  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgIQAAAADA7BniQx9vLIFACoAydydACCiCklJyAImKE+btiMJvrF95uGOajkxhPI6eeY2cKeIABAIAACAABAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-chloro-<I>N</I>-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-chloranyl-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-chloro-N-(4-phenoxybenzyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18ClN3O2/c24-17-8-11-21-16(12-17)13-20(22(25)27-21)23(28)26-14-15-6-9-19(10-7-15)29-18-4-2-1-3-5-18/h1-13H,14H2,(H2,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FQMYXCFXFKWUCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
403.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  15  8
10  16  8
11  18  8
15  20  8
16  21  8
17  22  8
18  23  8
19  20  8
19  21  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  11  8
5  14  8
8  12  8
8  14  8
9  11  8
9  12  8
9  17  8

$$$$