
 BAS 00216743

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.5253    1.2324    2.8473 C   0  0  0  0  0
    2.7358    0.9625    2.0033 C   0  0  0  0  0
    2.8960    1.5800    0.7604 C   0  0  0  0  0
    4.0375    1.3381   -0.0097 C   0  0  0  0  0
    5.0309    0.4545    0.4352 C   0  0  0  0  0
    4.8564   -0.1755    1.6756 C   0  0  0  0  0
    3.7194    0.0741    2.4505 C   0  0  0  0  0
    6.2280    0.2492   -0.3298 N   0  0  0  0  0
    6.7661   -1.0288   -0.5515 C   0  0  0  0  0
    7.9562   -1.2214   -1.0343 N   0  0  0  0  0
    8.7496   -0.1234   -1.3627 C   0  0  0  0  0
   10.0475   -0.3457   -1.8285 C   0  0  0  0  0
   10.8718    0.7257   -2.1826 C   0  0  0  0  0
   10.3997    2.0325   -2.0758 C   0  0  0  0  0
    9.1036    2.2639   -1.6175 C   0  0  0  0  0
    8.2857    1.1817   -1.2659 C   0  0  0  0  0
    6.9271    1.3928   -0.7404 C   0  0  0  0  0
    6.5270    2.5553   -0.6601 O   0  0  0  0  0
    5.9533   -2.2240   -0.3447 C   0  0  0  0  0
    4.6545   -2.4789   -0.7502 C   0  0  0  0  0
    4.2147   -3.7860   -0.3894 C   0  0  0  0  0
    5.1935   -4.4944    0.2693 C   0  0  0  0  0
    6.6322   -3.5893    0.4469 S   0  0  0  0  0
    0.9637    2.0952    2.4744 H   0  0  0  0  0
    1.8224    1.4558    3.8767 H   0  0  0  0  0
    0.8629    0.3622    2.8440 H   0  0  0  0  0
    2.1439    2.2709    0.3857 H   0  0  0  0  0
    4.1375    1.8484   -0.9655 H   0  0  0  0  0
    5.6215   -0.8324    2.0829 H   0  0  0  0  0
    3.6175   -0.4142    3.4173 H   0  0  0  0  0
   10.4167   -1.3650   -1.9156 H   0  0  0  0  0
   11.8810    0.5377   -2.5405 H   0  0  0  0  0
   11.0398    2.8689   -2.3455 H   0  0  0  0  0
    8.7367    3.2843   -1.5247 H   0  0  0  0  0
    4.0451   -1.7646   -1.2917 H   0  0  0  0  0
    3.2335   -4.1883   -0.6111 H   0  0  0  0  0
    5.1384   -5.5062    0.6479 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 15 34  1  0  0  0
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 19 23  1  0  0  0
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 22 37  1  0  0  0
M  END

>  <Chemical Name>
BAS 00216743

>  <PubChem CID>
828268

>  <Formula>
C19H14N2OS

>  <Molecular Weight>
318.394000

>  <IUPAC Name>
3-(4-methylphenyl)-2-thiophen-2-ylquinazolin-4-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CS4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C19H14N2OS/c1-13-8-10-14(11-9-13)21-18(17-7-4-12-23-17)20-16-6-3-2-5-15(16)19(21)22/h2-12H,1H3

>  <InChI Key>
AAASRNHSMGFXGC-UHFFFAOYSA-N

