55342537
  -OEChem-05122402072D

 54 57  0     0  0  0  0  0  0999 V2000
    8.1301   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 27  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
55342537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-pyrrolidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-N-[(4-keto-1H-quinazolin-2-yl)methyl]-5-nitro-2-pyrrolidino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O4/c1-2-25(14-20-23-18-8-4-3-7-16(18)21(28)24-20)22(29)17-13-15(27(30)31)9-10-19(17)26-11-5-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RPDGILTWGPHHIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
421.17500423

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.17500423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
25  26  8
25  28  8
26  27  8
26  29  8
28  30  8
29  31  8
30  31  8
7  23  8
7  25  8
9  23  8
9  27  8

$$$$