
 MLS000521066

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.4076    4.3367   -4.8316 C   0  0  0  0  0
    0.3656    4.9482   -3.4375 C   0  0  0  0  0
    1.6706    5.4594   -2.8719 C   0  0  0  0  0
    2.9067    5.3254   -3.5100 C   0  0  0  0  0
    4.0740    5.8274   -2.9179 C   0  0  0  0  0
    4.0324    6.4843   -1.6813 C   0  0  0  0  0
    2.8035    6.6189   -1.0429 C   0  0  0  0  0
    1.6396    6.1039   -1.6266 C   0  0  0  0  0
    5.2560    6.9587   -1.1609 N   0  0  0  0  0
    5.4839    7.5927    0.0422 C   0  0  0  0  0
    4.6100    7.8530    0.8704 O   0  0  0  0  0
    6.8156    7.9288    0.2890 N   0  0  0  0  0
    7.1852    8.2521    1.6654 C   0  0  0  0  0
    7.5265    9.7012    1.8809 C   0  0  0  0  0
    6.5288   10.6485    2.0878 C   0  0  0  0  0
    6.7675   11.9605    2.3271 N   0  0  0  0  0
    8.0595   12.3505    2.3525 C   0  0  0  0  0
    9.1248   11.4928    2.1438 C   0  0  0  0  0
    8.8523   10.1484    1.9074 C   0  0  0  0  0
    7.8951    7.8570   -0.6967 C   0  0  0  0  0
    8.5328    6.5087   -0.7024 C   0  0  0  0  0
    9.8295    6.0784   -0.8993 C   0  0  0  0  0
    9.8053    4.6657   -0.7920 C   0  0  0  0  0
    8.4983    4.3219   -0.5421 C   0  0  0  0  0
    7.7179    5.4299   -0.5082 O   0  0  0  0  0
   -0.5992    4.0321   -5.1365 H   0  0  0  0  0
    1.0469    3.4482   -4.8588 H   0  0  0  0  0
    0.7787    5.0539   -5.5712 H   0  0  0  0  0
   -0.0357    4.1974   -2.7454 H   0  0  0  0  0
   -0.3445    5.7847   -3.4593 H   0  0  0  0  0
    2.9910    4.8336   -4.4753 H   0  0  0  0  0
    5.0149    5.7045   -3.4483 H   0  0  0  0  0
    2.7109    7.1057   -0.0782 H   0  0  0  0  0
    0.6981    6.2145   -1.0918 H   0  0  0  0  0
    6.0730    6.6077   -1.6352 H   0  0  0  0  0
    8.0364    7.6189    1.9447 H   0  0  0  0  0
    6.3853    7.9740    2.3624 H   0  0  0  0  0
    5.4767   10.3693    2.0797 H   0  0  0  0  0
    8.2205   13.4058    2.5544 H   0  0  0  0  0
   10.1450   11.8610    2.1731 H   0  0  0  0  0
    9.6739    9.4545    1.7539 H   0  0  0  0  0
    8.6406    8.6271   -0.4770 H   0  0  0  0  0
    7.5024    8.0824   -1.6937 H   0  0  0  0  0
   10.6885    6.7048   -1.0970 H   0  0  0  0  0
   10.6358    3.9800   -0.8841 H   0  0  0  0  0
    7.9854    3.3842   -0.3774 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
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000521066

>  <PubChem CID>
3376947

>  <Formula>
C20H21N3O2

>  <Molecular Weight>
335.407000

>  <IUPAC Name>
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=C(C=C1)NC(=O)N(CC2=CN=CC=C2)CC3=CC=CO3

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)NC(=O)N(CC2=CN=CC=C2)CC3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C20H21N3O2/c1-2-16-7-9-18(10-8-16)22-20(24)23(15-19-6-4-12-25-19)14-17-5-3-11-21-13-17/h3-13H,2,14-15H2,1H3,(H,22,24)

>  <InChI Key>
JDBIFIJDQAXIKP-UHFFFAOYSA-N

