1118938
  -OEChem-04262423032D

 46 48  0     1  0  0  0  0  0999 V2000
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 44  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  8  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
1118938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAUCAAADSzBngQ+xvLYUgCpAzV3VwSCgCAxYiAo2KE9bJoKJuLSkZOEcAhm1hHY2AeQwPAOQAABQAAKEACAAAKAABQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(R)-(8-hydroxy-7-quinolyl)-(3-nitrophenyl)methyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(R)-(8-hydroxy-7-quinolinyl)-(3-nitrophenyl)methyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>R</I>)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[(R)-(3-nitrophenyl)-(8-oxidanylquinolin-7-yl)methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(R)-(8-hydroxy-7-quinolyl)-(3-nitrophenyl)methyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O4/c1-12(2)20(25)22-17(14-5-3-7-15(11-14)23(26)27)16-9-8-13-6-4-10-21-18(13)19(16)24/h3-12,17,24H,1-2H3,(H,22,25)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKNRECYYHACCGX-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
365.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC(C1=CC(=CC=C1)[N+](=O)[O-])C2=C(C3=C(C=CC=N3)C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)N[C@H](C1=CC(=CC=C1)[N+](=O)[O-])C2=C(C3=C(C=CC=N3)C=C2)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  8
10  18  8
12  15  8
14  19  8
15  17  8
16  22  8
17  19  8
17  25  8
18  23  8
22  24  8
23  24  8
25  26  8
26  27  8
8  5  6
6  15  8
6  27  8
9  12  8
9  14  8

$$$$