5148266
  -OEChem-04192422392D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3981   -3.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5148266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADA6BniAywPLIEACoA6VyVACCgCAlByAImCEwZtgIIPLBl5GEIQhglADIyYccicCeiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetylphenyl)-2-chloro-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetylphenyl)-2-chloro-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetylphenyl)-2-chloroquinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetylphenyl)-2-chloroquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(4-ethanoylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetylphenyl)-2-chloro-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClN2O2/c1-11(22)12-6-8-13(9-7-12)20-18(23)15-10-17(19)21-16-5-3-2-4-14(15)16/h2-10H,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IDSGYYPVCFUWSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
324.0665554

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
324.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.0665554

> <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>
10  15  8
10  16  8
11  17  8
12  18  8
13  21  8
14  19  8
14  20  8
15  19  8
16  20  8
17  21  8
5  18  8
5  8  8
6  11  8
6  7  8
6  8  8
7  12  8
8  13  8

$$$$