
 {[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.5076   -0.5162    1.4711 C   0  0  0  0  0
    2.8692   -0.1650    1.6846 O   0  0  0  0  0
    3.2919    1.0193    1.1486 C   0  0  0  0  0
    4.6471    1.2951    1.3364 C   0  0  0  0  0
    5.2154    2.4693    0.8319 C   0  0  0  0  0
    4.4350    3.3868    0.1171 C   0  0  0  0  0
    3.0677    3.1186   -0.0387 C   0  0  0  0  0
    2.5011    1.9406    0.4652 C   0  0  0  0  0
    5.0004    4.5991   -0.4036 N   0  0  0  0  0
    4.3746    5.7996   -0.0355 C   0  0  0  0  0
    3.3677    5.8999    0.6653 O   0  0  0  0  0
    5.0094    7.0470   -0.4972 C   0  0  0  0  0
    4.4683    8.2992   -0.1763 C   0  0  0  0  0
    5.0912    9.4600   -0.6333 C   0  0  0  0  0
    6.2470    9.3667   -1.4064 C   0  0  0  0  0
    6.7822    8.1134   -1.7143 C   0  0  0  0  0
    6.1694    6.9449   -1.2546 C   0  0  0  0  0
    6.7257    5.7144   -1.6019 N   0  0  0  0  0
    6.1437    4.6289   -1.2081 C   0  0  0  0  0
    6.8083    3.1169   -1.8293 S   0  0  0  0  0
    8.2049    3.7139   -2.8235 C   0  0  0  0  0
    7.8119    4.3852   -4.0716 C   0  0  0  0  0
    7.5266    4.9061   -5.0688 N   0  0  0  0  0
    1.3387   -1.4945    1.9314 H   0  0  0  0  0
    1.2857   -0.6084    0.4027 H   0  0  0  0  0
    0.8355    0.2001    1.9549 H   0  0  0  0  0
    5.2667    0.5913    1.8872 H   0  0  0  0  0
    6.2657    2.6620    1.0336 H   0  0  0  0  0
    2.4246    3.8192   -0.5678 H   0  0  0  0  0
    1.4395    1.7811    0.3087 H   0  0  0  0  0
    3.5645    8.3713    0.4252 H   0  0  0  0  0
    4.6732   10.4343   -0.3913 H   0  0  0  0  0
    6.7308   10.2680   -1.7755 H   0  0  0  0  0
    7.6774    8.0456   -2.3280 H   0  0  0  0  0
    8.8064    2.8340   -3.0769 H   0  0  0  0  0
    8.8495    4.3572   -2.2153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile

>  <PubChem CID>
1973768

>  <Formula>
C17H13N3O2S

>  <Molecular Weight>
323.370000

>  <IUPAC Name>
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC#N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC#N

>  <InChI Std. ID>
InChI=1S/C17H13N3O2S/c1-22-13-8-6-12(7-9-13)20-16(21)14-4-2-3-5-15(14)19-17(20)23-11-10-18/h2-9H,11H2,1H3

>  <InChI Key>
ABHZRNMWCQKNCH-UHFFFAOYSA-N

