
 MLS000331887

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0057    6.0512    1.4737 C   0  0  0  0  0
    6.6692    4.8611    1.0159 N   0  0  0  0  0
    6.4362    4.3251   -0.1986 N   0  0  0  0  0
    7.3473    3.3491   -0.2009 C   0  0  0  0  0
    8.0707    3.2909    0.9632 N   0  0  0  0  0
    7.6386    4.2713    1.7354 N   0  0  0  0  0
    7.5457    2.5062   -1.2586 N   0  0  0  0  0
    8.5229    1.5535   -1.4123 C   0  0  0  0  0
    8.5869    0.7677   -2.8856 S   0  0  0  0  0
    9.3657    1.3581   -0.3293 N   0  0  0  0  0
   10.5165    0.5833   -0.1765 C   0  0  0  0  0
   11.0747   -0.0677   -1.0474 O   0  0  0  0  0
   11.0694    0.5635    1.2113 C   0  0  0  0  0
   10.9630    1.6585    2.0775 C   0  0  0  0  0
   11.4213    1.5534    3.3932 C   0  0  0  0  0
   12.0082    0.3731    3.8537 C   0  0  0  0  0
   12.1638   -0.7000    2.9753 C   0  0  0  0  0
   11.6975   -0.6043    1.6580 C   0  0  0  0  0
   12.3851    0.4015    5.1667 O   0  0  0  0  0
   12.9184   -0.7995    5.7081 C   0  0  0  0  0
    4.9608    6.0185    1.1576 H   0  0  0  0  0
    6.5133    6.9138    1.0351 H   0  0  0  0  0
    6.0613    6.0958    2.5650 H   0  0  0  0  0
    6.9391    2.6752   -2.0499 H   0  0  0  0  0
    9.0308    1.7879    0.5222 H   0  0  0  0  0
   10.5420    2.6063    1.7567 H   0  0  0  0  0
   11.3161    2.4008    4.0681 H   0  0  0  0  0
   12.6366   -1.6272    3.2810 H   0  0  0  0  0
   11.8138   -1.4520    0.9840 H   0  0  0  0  0
   13.0984   -0.6340    6.7750 H   0  0  0  0  0
   13.8771   -1.0457    5.2405 H   0  0  0  0  0
   12.2083   -1.6288    5.6170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
 17 28  1  0  0  0
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 20 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
MLS000331887

>  <PubChem CID>
938458

>  <Formula>
C11H12N6O2S

>  <Molecular Weight>
292.317000

>  <IUPAC Name>
4-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1N=C(N=N1)NC(=S)NC(=O)C2=CC=C(C=C2)OC

>  <Isomeric SMILES>
CN1N=C(N=N1)NC(=S)NC(=O)C2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C11H12N6O2S/c1-17-15-10(14-16-17)13-11(20)12-9(18)7-3-5-8(19-2)6-4-7/h3-6H,1-2H3,(H2,12,13,15,18,20)

>  <InChI Key>
DBXOVTUVEZVYTC-UHFFFAOYSA-N

