53299593
  -OEChem-04192407332D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0600    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
    8.9942    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4400    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
    6.3961   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.5600    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
    3.7702   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2123    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9723    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADA7BniYz9vLIFACoAydydACCiCklJyAImKE+btiMJvrF95uEMahk1hPI6eeYycCeJAAAAAICAABIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-7-chloro-<I>N</I>-[2-(4-methoxyphenyl)ethyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-7-chloranyl-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O2/c1-25-15-6-2-12(3-7-15)8-9-22-19(24)16-10-13-4-5-14(20)11-17(13)23-18(16)21/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
AWCWKPFEOVLCML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
355.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
10  15  8
11  13  8
11  14  8
11  18  8
14  21  8
16  19  8
17  20  8
18  23  8
19  22  8
20  22  8
21  24  8
23  24  8
5  14  8
5  15  8
9  16  8
9  17  8

$$$$