12004872
  -OEChem-05062414232D

 43 46  0     0  0  0  0  0  0999 V2000
    9.0019    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -0.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -1.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    0.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2156    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6679   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6679   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8770    0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8770   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788   -1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573    0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
12004872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQxwIPQQACpAidydwCCAAElAgApiAE4ZMoIIDrA3ZGEIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-<I>N</I>-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-N-(11-oxidanylidene-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(11-keto-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-2-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N4O4/c24-18(13-5-1-2-6-16(13)23(26)27)20-12-8-9-15-14(11-12)19(25)22-10-4-3-7-17(22)21-15/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NWYXUMNOQGFJAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
364.11715500

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN2C(=NC3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CC=C4[N+](=O)[O-])C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN2C(=NC3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CC=C4[N+](=O)[O-])C1

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.11715500

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  13  8
5  14  8
6  13  8
6  16  8

$$$$