
 MLS000569662

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.5512    2.9883    2.9081 C   0  0  0  0  0
    2.9308    2.7204    2.3266 C   0  0  0  0  0
    2.9142    2.3626    0.8246 C   0  0  0  0  0
    2.2562    3.4478   -0.0410 C   0  0  0  0  0
    4.2846    1.9917    0.3739 N   0  0  0  0  0
    5.2033    3.0293    0.1916 C   0  0  0  0  0
    4.9618    4.2214    0.3658 O   0  0  0  0  0
    6.5728    2.6586   -0.2041 C   0  0  0  0  0
    7.5409    3.6351   -0.4713 C   0  0  0  0  0
    8.8386    3.2471   -0.8018 C   0  0  0  0  0
    9.1624    1.8928   -0.8580 C   0  0  0  0  0
    8.1865    0.9289   -0.5955 C   0  0  0  0  0
    6.8803    1.3069   -0.2708 C   0  0  0  0  0
    5.9346    0.3166   -0.0074 N   0  0  0  0  0
    4.7289    0.6765    0.2912 C   0  0  0  0  0
    3.6155   -0.6345    0.6329 S   0  0  0  0  0
    3.8775   -1.6012   -0.8847 C   0  0  0  0  0
    2.6397   -2.4242   -1.1810 C   0  0  0  0  0
    2.5791   -3.6150   -0.8509 O   0  0  0  0  0
    1.5487   -1.8941   -1.8062 N   0  0  0  0  0
    1.3447   -0.6241   -2.3004 C   0  0  0  0  0
    2.2337    0.3720   -2.3091 N   0  0  0  0  0
    1.6086    1.4510   -2.8998 O   0  0  0  0  0
    0.3420    1.1051   -3.2429 C   0  0  0  0  0
    0.1264   -0.2032   -2.8876 C   0  0  0  0  0
   -0.4756    2.1529   -3.8771 C   0  0  0  0  0
    1.6246    3.1378    3.9901 H   0  0  0  0  0
    0.8762    2.1464    2.7269 H   0  0  0  0  0
    1.1061    3.8912    2.4794 H   0  0  0  0  0
    3.3878    1.8938    2.8857 H   0  0  0  0  0
    3.5647    3.5963    2.5055 H   0  0  0  0  0
    2.2579    1.4960    0.7080 H   0  0  0  0  0
    2.5841    4.4552    0.2291 H   0  0  0  0  0
    1.1677    3.4252    0.0827 H   0  0  0  0  0
    2.4707    3.2905   -1.1018 H   0  0  0  0  0
    7.2860    4.6907   -0.4169 H   0  0  0  0  0
    9.5957    3.9999   -1.0053 H   0  0  0  0  0
   10.1765    1.5844   -1.1040 H   0  0  0  0  0
    8.4420   -0.1270   -0.6361 H   0  0  0  0  0
    4.7118   -2.2917   -0.7155 H   0  0  0  0  0
    4.1552   -0.9918   -1.7477 H   0  0  0  0  0
    0.7866   -2.5494   -1.9024 H   0  0  0  0  0
   -0.7815   -0.7686   -3.0273 H   0  0  0  0  0
   -1.3072    1.7148   -4.4370 H   0  0  0  0  0
    0.1238    2.7485   -4.5728 H   0  0  0  0  0
   -0.8889    2.8238   -3.1178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000569662

>  <PubChem CID>
9551951

>  <Formula>
C18H20N4O3S

>  <Molecular Weight>
372.443000

>  <IUPAC Name>
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)N1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=NOC(=C3)C

>  <Isomeric SMILES>
CCC(C)N1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=NOC(=C3)C

>  <InChI Std. ID>
InChI=1S/C18H20N4O3S/c1-4-11(2)22-17(24)13-7-5-6-8-14(13)19-18(22)26-10-16(23)20-15-9-12(3)25-21-15/h5-9,11H,4,10H2,1-3H3,(H,20,21,23)

>  <InChI Key>
AAHSGYHUKKOBQA-UHFFFAOYSA-N

