
 CHEMBL3287834

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0968   -1.6397    0.4357 C   0  0  0  0  0
    2.3342   -0.4408    0.4218 O   0  0  0  0  0
    3.0202    0.7260    0.2101 C   0  0  0  0  0
    2.2530    1.8418   -0.1611 C   0  0  0  0  0
    2.9114    3.0522   -0.4497 C   0  0  0  0  0
    4.2956    3.1894   -0.3115 C   0  0  0  0  0
    5.0256    2.1029    0.1656 C   0  0  0  0  0
    4.3999    0.8698    0.3923 C   0  0  0  0  0
    4.8409    4.4560   -0.5412 N   0  0  0  0  0
    5.8891    4.7381   -1.2647 C   0  0  0  0  0
    6.7704    3.8018   -2.0385 C   0  0  0  0  0
    8.1505    4.0566   -2.1079 C   0  0  0  0  0
    8.9971    3.2100   -2.8320 C   0  0  0  0  0
    8.4763    2.0924   -3.4761 C   0  0  0  0  0
    7.1067    1.8346   -3.4193 C   0  0  0  0  0
    6.2535    2.6983   -2.7247 C   0  0  0  0  0
    6.1768    6.0816   -1.2923 N   0  0  0  0  0
    0.7444    1.8019   -0.1826 C   0  0  0  0  0
    0.0316    1.6821   -1.8500 S   0  0  0  0  0
   -1.6860    1.6312   -1.3631 C   0  0  0  0  0
   -2.4084    2.8132   -1.1802 C   0  0  0  0  0
   -3.7310    2.7696   -0.7343 C   0  0  0  0  0
   -4.3391    1.5406   -0.4754 C   0  0  0  0  0
   -3.6283    0.3584   -0.6705 C   0  0  0  0  0
   -2.3057    0.4011   -1.1160 C   0  0  0  0  0
    2.3977   -2.4814    0.3929 H   0  0  0  0  0
    3.6643   -1.7250    1.3683 H   0  0  0  0  0
    3.7558   -1.7121   -0.4367 H   0  0  0  0  0
    2.3349    3.9222   -0.7566 H   0  0  0  0  0
    6.0900    2.2042    0.3563 H   0  0  0  0  0
    5.0164    0.0481    0.7419 H   0  0  0  0  0
    8.5931    4.9027   -1.5913 H   0  0  0  0  0
   10.0608    3.4225   -2.8860 H   0  0  0  0  0
    9.1343    1.4253   -4.0269 H   0  0  0  0  0
    6.6972    0.9611   -3.9253 H   0  0  0  0  0
    5.1889    2.4960   -2.7295 H   0  0  0  0  0
    5.6678    6.5977   -0.5822 H   0  0  0  0  0
    7.1218    6.3959   -1.4466 H   0  0  0  0  0
    0.3673    2.7127    0.2980 H   0  0  0  0  0
    0.3704    0.9696    0.4258 H   0  0  0  0  0
   -1.9431    3.7779   -1.3729 H   0  0  0  0  0
   -4.2835    3.6915   -0.5866 H   0  0  0  0  0
   -5.3672    1.5063   -0.1223 H   0  0  0  0  0
   -4.1018   -0.5996   -0.4710 H   0  0  0  0  0
   -1.7593   -0.5271   -1.2561 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 35  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287834

>  <PubChem CID>
90644571

>  <Formula>
C21H20N2OS

>  <Molecular Weight>
348.464000

>  <IUPAC Name>
N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CSC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CSC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H20N2OS/c1-24-20-13-12-18(23-21(22)16-8-4-2-5-9-16)14-17(20)15-25-19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H2,22,23)

>  <InChI Key>
JUHJTTYKTBJFHZ-UHFFFAOYSA-N

