
 CHEMBL1779916

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.0113   -2.9692   -2.6186 C   0  0  0  0  0
    3.2138   -1.8462   -1.6343 C   0  0  0  0  0
    2.6621   -1.8557   -0.3302 C   0  0  0  0  0
    2.8927   -0.7597    0.5306 C   0  0  0  0  0
    3.6289    0.3425    0.0555 C   0  0  0  0  0
    4.1742    0.3472   -1.2234 C   0  0  0  0  0
    3.9769   -0.7449   -2.0588 C   0  0  0  0  0
    2.4375   -0.6966    1.9643 C   0  0  0  0  0
    1.9640   -3.0149    0.0773 N   0  0  0  0  0
    0.7486   -3.0445    0.7421 C   0  0  0  0  0
    0.0919   -2.0585    1.0551 O   0  0  0  0  0
    0.2637   -4.3944    0.9736 C   0  0  0  0  0
   -0.9581   -4.8450    1.4264 C   0  0  0  0  0
   -0.8825   -6.2566    1.4524 C   0  0  0  0  0
    0.3911   -6.6138    1.0364 C   0  0  0  0  0
    1.0840   -5.4650    0.7343 O   0  0  0  0  0
    0.9733   -7.9278    0.9218 C   0  0  0  0  0
    2.3037   -8.2838    1.1086 C   0  0  0  0  0
    2.4982   -9.6914    0.8969 C   0  0  0  0  0
    1.3349  -10.3465    0.5678 C   0  0  0  0  0
    0.0034   -9.2849    0.5140 S   0  0  0  0  0
    3.4071   -7.3537    1.4999 C   0  0  0  0  0
    2.0263   -3.4331   -2.5075 H   0  0  0  0  0
    3.7887   -3.7276   -2.4890 H   0  0  0  0  0
    3.0535   -2.5955   -3.6482 H   0  0  0  0  0
    3.8038    1.2004    0.7024 H   0  0  0  0  0
    4.7567    1.1989   -1.5643 H   0  0  0  0  0
    4.4102   -0.7279   -3.0568 H   0  0  0  0  0
    2.4085   -1.6875    2.4262 H   0  0  0  0  0
    1.4560   -0.2190    2.0323 H   0  0  0  0  0
    3.1385   -0.1065    2.5664 H   0  0  0  0  0
    2.1916   -3.8840   -0.3898 H   0  0  0  0  0
   -1.7983   -4.2191    1.6967 H   0  0  0  0  0
   -1.6622   -6.9401    1.7607 H   0  0  0  0  0
    3.4515  -10.1988    0.9897 H   0  0  0  0  0
    1.2031  -11.3997    0.3606 H   0  0  0  0  0
    4.3094   -7.9085    1.7785 H   0  0  0  0  0
    3.1153   -6.7449    2.3619 H   0  0  0  0  0
    3.6608   -6.6903    0.6673 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779916

>  <PubChem CID>
54583567

>  <Formula>
C18H17NO2S

>  <Molecular Weight>
311.399000

>  <IUPAC Name>
N-(2,6-dimethylphenyl)-5-(3-methylthiophen-2-yl)furan-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=CS3)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=CS3)C

>  <InChI Std. ID>
InChI=1S/C18H17NO2S/c1-11-5-4-6-12(2)16(11)19-18(20)15-8-7-14(21-15)17-13(3)9-10-22-17/h4-10H,1-3H3,(H,19,20)

>  <InChI Key>
CMGSSJWKGPOZDK-UHFFFAOYSA-N

