
 AC1MQQCV

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.6058    0.4139   -4.6635 C   0  0  0  0  0
    5.1963    1.0295   -3.3380 C   0  0  0  0  0
    6.0536    0.6343   -2.1836 N   0  0  0  0  0
    7.5298    0.7109   -2.3584 C   0  0  0  0  0
    8.1088   -0.5255   -3.0312 C   0  0  0  0  0
    5.4500    1.1981   -0.6572 S   0  0  0  0  0
    4.0259    0.9288   -0.6297 O   0  0  0  0  0
    6.3202    0.7070    0.3884 O   0  0  0  0  0
    5.6635    2.9775   -0.7069 C   0  0  0  0  0
    4.5521    3.8314   -0.6308 C   0  0  0  0  0
    4.7269    5.2252   -0.6163 C   0  0  0  0  0
    6.0344    5.7577   -0.7174 C   0  0  0  0  0
    7.1347    4.8868   -0.7589 C   0  0  0  0  0
    6.9531    3.5074   -0.7264 C   0  0  0  0  0
    6.3099    7.2399   -0.7202 C   0  0  0  0  0
    3.6523    6.1366   -0.4712 N   0  0  0  0  0
    2.3416    5.8634   -0.1195 C   0  0  0  0  0
    1.8442    4.7526    0.0406 O   0  0  0  0  0
    1.4962    7.1240    0.0816 C   0  0  0  0  0
    0.4118    7.1534   -0.8827 N   0  0  0  0  0
   -0.7870    6.5508   -0.5872 C   0  0  0  0  0
   -1.8292    6.5814   -1.3477 N   0  0  0  0  0
   -1.7362    7.2756   -2.5605 C   0  0  0  0  0
   -0.5475    7.8748   -2.9888 C   0  0  0  0  0
    0.6268    7.7821   -2.0976 C   0  0  0  0  0
    1.7083    8.2574   -2.4343 O   0  0  0  0  0
   -0.4828    8.5732   -4.2008 C   0  0  0  0  0
   -1.6270    8.6848   -4.9936 C   0  0  0  0  0
   -2.8232    8.0894   -4.5662 C   0  0  0  0  0
   -2.8785    7.3810   -3.3580 C   0  0  0  0  0
   -4.0352    8.2219   -5.3846 N   0  0  0  0  0
   -5.0665    7.6667   -4.9854 O   0  0  0  0  0
   -3.9528    8.8896   -6.4263 O   0  0  0  0  0
    4.8337    0.5960   -5.4181 H   0  0  0  0  0
    5.7431   -0.6690   -4.5834 H   0  0  0  0  0
    6.5298    0.8641   -5.0387 H   0  0  0  0  0
    4.1750    0.6850   -3.1374 H   0  0  0  0  0
    5.1774    2.1188   -3.4361 H   0  0  0  0  0
    8.0149    0.7583   -1.3784 H   0  0  0  0  0
    7.8081    1.6167   -2.9060 H   0  0  0  0  0
    7.6173   -1.4437   -2.6969 H   0  0  0  0  0
    9.1781   -0.6058   -2.8054 H   0  0  0  0  0
    8.0347   -0.4707   -4.1197 H   0  0  0  0  0
    3.5607    3.3904   -0.5716 H   0  0  0  0  0
    8.1491    5.2812   -0.7890 H   0  0  0  0  0
    7.8264    2.8647   -0.6964 H   0  0  0  0  0
    7.3807    7.4528   -0.8098 H   0  0  0  0  0
    5.9640    7.6922    0.2151 H   0  0  0  0  0
    5.8117    7.7189   -1.5692 H   0  0  0  0  0
    3.8817    7.1146   -0.5994 H   0  0  0  0  0
    2.1031    8.0315   -0.0080 H   0  0  0  0  0
    1.0904    7.0985    1.0995 H   0  0  0  0  0
   -0.8162    6.0210    0.3790 H   0  0  0  0  0
    0.4480    9.0386   -4.5193 H   0  0  0  0  0
   -1.5735    9.2399   -5.9288 H   0  0  0  0  0
   -3.8002    6.9145   -3.0154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 30  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 56  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
AC1MQQCV

>  <PubChem CID>
3505859

>  <Formula>
C21H23N5O6S

>  <Molecular Weight>
473.504000

>  <IUPAC Name>
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)NC(=O)CN2C=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)NC(=O)CN2C=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H23N5O6S/c1-4-25(5-2)33(31,32)16-8-6-14(3)18(11-16)23-20(27)12-24-13-22-19-10-15(26(29)30)7-9-17(19)21(24)28/h6-11,13H,4-5,12H2,1-3H3,(H,23,27)

>  <InChI Key>
AJSHSVUJADXRFD-UHFFFAOYSA-N

