
 SMR000030857

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.5288   -0.5278    0.6621 C   0  0  0  0  0
    3.8335   -0.6487   -0.1007 C   0  0  0  0  0
    4.3813    0.6575   -0.2543 O   0  0  0  0  0
    5.6423    0.6384   -0.9180 C   0  0  0  0  0
    6.1073    2.0733   -1.1400 C   0  0  0  0  0
    6.2402    2.8328    0.1836 C   0  0  0  0  0
    6.7477    4.2022   -0.0080 N   0  0  0  0  0
    8.1454    4.3178   -0.0460 C   0  0  0  0  0
    8.9197    3.3630    0.0034 O   0  0  0  0  0
    8.7083    5.6751   -0.1567 C   0  0  0  0  0
    7.8404    6.7500   -0.2659 C   0  0  0  0  0
    8.3367    8.0522   -0.3604 C   0  0  0  0  0
    9.7236    8.2831   -0.3482 C   0  0  0  0  0
   10.5960    7.1891   -0.2556 C   0  0  0  0  0
   10.0896    5.8890   -0.1535 C   0  0  0  0  0
   10.1978    9.6983   -0.4596 C   0  0  0  0  0
    9.3906   10.5982   -0.6663 O   0  0  0  0  0
   11.5470    9.9302   -0.3043 N   0  0  0  0  0
   12.0905   11.2792   -0.2835 C   0  0  0  0  0
   12.0691   11.8700    1.1257 C   0  0  0  0  0
   12.8940   11.0589    1.9743 O   0  0  0  0  0
   12.9114   11.5546    3.3067 C   0  0  0  0  0
    6.4672    6.5242   -0.2890 N   0  0  0  0  0
    5.8874    5.2884   -0.1707 C   0  0  0  0  0
    4.2108    5.2574   -0.2306 S   0  0  0  0  0
    2.0439   -1.5026    0.7655 H   0  0  0  0  0
    1.8440    0.1572    0.1517 H   0  0  0  0  0
    2.7053   -0.1145    1.6608 H   0  0  0  0  0
    3.6494   -1.0875   -1.0872 H   0  0  0  0  0
    4.5323   -1.2853    0.4527 H   0  0  0  0  0
    5.5431    0.1328   -1.8854 H   0  0  0  0  0
    6.3693    0.0911   -0.3071 H   0  0  0  0  0
    5.3872    2.5918   -1.7835 H   0  0  0  0  0
    7.0649    2.0640   -1.6730 H   0  0  0  0  0
    6.9302    2.2914    0.8434 H   0  0  0  0  0
    5.2837    2.8622    0.7140 H   0  0  0  0  0
    7.6535    8.8947   -0.4448 H   0  0  0  0  0
   11.6744    7.3107   -0.2725 H   0  0  0  0  0
   10.7737    5.0455   -0.0778 H   0  0  0  0  0
   12.1312    9.2350    0.1369 H   0  0  0  0  0
   11.5246   11.9150   -0.9719 H   0  0  0  0  0
   13.1218   11.1980   -0.6426 H   0  0  0  0  0
   11.0471   11.8908    1.5207 H   0  0  0  0  0
   12.4694   12.8895    1.1021 H   0  0  0  0  0
   13.5270   10.8859    3.9143 H   0  0  0  0  0
   11.8998   11.5732    3.7235 H   0  0  0  0  0
   13.3505   12.5564    3.3347 H   0  0  0  0  0
    5.8310    7.3087   -0.3921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
SMR000030857

>  <PubChem CID>
3238037

>  <Formula>
C17H23N3O4S

>  <Molecular Weight>
365.448000

>  <IUPAC Name>
3-(3-ethoxypropyl)-N-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCCOC)NC1=S

>  <Isomeric SMILES>
CCOCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCCOC)NC1=S

>  <InChI Std. ID>
InChI=1S/C17H23N3O4S/c1-3-24-9-4-8-20-16(22)13-6-5-12(11-14(13)19-17(20)25)15(21)18-7-10-23-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,21)(H,19,25)

>  <InChI Key>
ACAAEQJQUJOVFJ-UHFFFAOYSA-N

