
 CHEMBL3613140

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.6656   -0.0119    0.3822 C   0  0  0  0  0
    2.0642    0.1027    0.6143 O   0  0  0  0  0
    2.6409    1.3069    0.3238 C   0  0  0  0  0
    4.0303    1.3328    0.4239 C   0  0  0  0  0
    4.7477    2.5054    0.1582 C   0  0  0  0  0
    4.0965    3.6807   -0.2520 C   0  0  0  0  0
    2.6936    3.6336   -0.3501 C   0  0  0  0  0
    1.9723    2.4696   -0.0457 C   0  0  0  0  0
    4.8567    4.9239   -0.5692 C   0  0  0  0  0
    4.5448    6.1556    0.0608 C   0  0  0  0  0
    5.2484    7.3091   -0.2959 C   0  0  0  0  0
    6.2656    7.2945   -1.1706 N   0  0  0  0  0
    6.6088    6.1182   -1.7482 C   0  0  0  0  0
    5.9231    4.9246   -1.5060 C   0  0  0  0  0
    6.2957    3.7344   -2.2202 C   0  0  0  0  0
    6.5900    2.7529   -2.7669 N   0  0  0  0  0
    8.0718    6.2192   -2.7680 S   0  0  0  0  0
    7.4762    7.4123   -4.0079 C   0  0  0  0  0
    6.2973    6.9253   -4.7765 C   0  0  0  0  0
    5.2684    7.6518   -5.3305 C   0  0  0  0  0
    4.4200    6.7886   -5.9556 O   0  0  0  0  0
    4.9845    5.5546   -5.7577 C   0  0  0  0  0
    6.0972    5.5889   -5.0520 N   0  0  0  0  0
    4.2955    4.4008   -6.3271 C   0  0  0  0  0
    4.8194    3.1135   -6.1219 C   0  0  0  0  0
    4.1850    1.9861   -6.6525 C   0  0  0  0  0
    3.0193    2.1378   -7.3974 C   0  0  0  0  0
    2.4837    3.4056   -7.6146 C   0  0  0  0  0
    3.1194    4.5324   -7.0810 C   0  0  0  0  0
    2.2355    0.7549   -8.0541 Cl  0  0  0  0  0
    5.0021    8.5547    0.2718 N   0  0  0  0  0
    3.5304    6.2617    1.0715 C   0  0  0  0  0
    2.6817    6.3742    1.8556 N   0  0  0  0  0
    0.3814   -1.0540    0.5582 H   0  0  0  0  0
    0.4114    0.2297   -0.6554 H   0  0  0  0  0
    0.1014    0.6119    1.0830 H   0  0  0  0  0
    4.5652    0.4286    0.7065 H   0  0  0  0  0
    5.8304    2.4688    0.2662 H   0  0  0  0  0
    2.1252    4.5096   -0.6585 H   0  0  0  0  0
    0.8895    2.5097   -0.1073 H   0  0  0  0  0
    8.2990    7.5986   -4.7064 H   0  0  0  0  0
    7.2501    8.3641   -3.5154 H   0  0  0  0  0
    5.0088    8.6993   -5.3770 H   0  0  0  0  0
    5.7332    2.9800   -5.5422 H   0  0  0  0  0
    4.6089    1.0004   -6.4778 H   0  0  0  0  0
    1.5746    3.5258   -8.1979 H   0  0  0  0  0
    2.6872    5.5141   -7.2636 H   0  0  0  0  0
    5.6134    9.2413   -0.1642 H   0  0  0  0  0
    4.0287    8.8423    0.2484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  3  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3613140

>  <PubChem CID>
122188763

>  <Formula>
C24H16ClN5O2S

>  <Molecular Weight>
473.935000

>  <IUPAC Name>
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=COC(=N3)C4=CC=C(C=C4)Cl)N)C#N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=COC(=N3)C4=CC=C(C=C4)Cl)N)C#N

>  <InChI Std. ID>
InChI=1S/C24H16ClN5O2S/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)

>  <InChI Key>
ACBVSGVPVGOCIY-UHFFFAOYSA-N

