
 CHEMBL350090

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.2682    0.6748   -3.1655 C   0  0  0  0  0
    3.6708    0.3546   -1.7508 C   0  0  0  0  0
    3.8132    1.3521   -0.7605 C   0  0  0  0  0
    4.2210    0.9986    0.5343 C   0  0  0  0  0
    4.4643   -0.3341    0.8405 C   0  0  0  0  0
    4.3252   -1.3282   -0.1172 C   0  0  0  0  0
    3.9371   -0.9850   -1.4119 C   0  0  0  0  0
    4.8469   -0.6623    2.0811 F   0  0  0  0  0
    3.5751    2.7966   -1.0659 C   0  0  0  0  0
    4.0162    3.2580   -2.1098 O   0  0  0  0  0
    2.8500    3.4758   -0.0988 N   0  0  0  0  0
    2.4710    4.8362   -0.1076 C   0  0  0  0  0
    2.7991    5.7319   -1.1258 C   0  0  0  0  0
    2.3483    7.0573   -1.0791 C   0  0  0  0  0
    1.5699    7.5094   -0.0070 C   0  0  0  0  0
    1.2195    6.6129    1.0052 C   0  0  0  0  0
    1.6893    5.2927    0.9645 C   0  0  0  0  0
    0.9833    8.8731   -0.1039 C   0  0  0  0  0
    0.3582    9.0502   -1.1493 O   0  0  0  0  0
    1.1407    9.8234    0.9486 N   0  0  0  0  0
    1.8905    9.4313    2.1646 C   0  0  0  0  0
    2.4610   10.5255    3.0741 C   0  0  0  0  0
    1.3807   11.1858    3.8350 C   0  0  0  0  0
    0.2900   11.7863    3.2543 C   0  0  0  0  0
    0.0164   11.9119    1.8587 C   0  0  0  0  0
    0.4217   11.0692    0.8206 C   0  0  0  0  0
    0.0128   11.6582   -0.4352 C   0  0  0  0  0
   -0.7046   12.8245   -0.3096 C   0  0  0  0  0
   -0.9038   13.2583    1.3156 S   0  0  0  0  0
   -0.4701   12.2671    4.2817 N   0  0  0  0  0
    0.0444   11.9960    5.4970 N   0  0  0  0  0
    1.1793   11.3462    5.2216 C   0  0  0  0  0
    2.3810    1.3155   -3.1816 H   0  0  0  0  0
    3.0133   -0.2348   -3.7211 H   0  0  0  0  0
    4.0919    1.1648   -3.6934 H   0  0  0  0  0
    4.3835    1.7454    1.3049 H   0  0  0  0  0
    4.5296   -2.3620    0.1448 H   0  0  0  0  0
    3.8454   -1.7710   -2.1600 H   0  0  0  0  0
    2.4966    2.9286    0.6758 H   0  0  0  0  0
    3.3772    5.4264   -1.9928 H   0  0  0  0  0
    2.5692    7.7235   -1.9115 H   0  0  0  0  0
    0.5455    6.9083    1.8036 H   0  0  0  0  0
    1.4032    4.6174    1.7674 H   0  0  0  0  0
    2.7479    8.8308    1.8400 H   0  0  0  0  0
    1.2320    8.7819    2.7530 H   0  0  0  0  0
    3.0191   11.2645    2.4862 H   0  0  0  0  0
    3.1695   10.0718    3.7781 H   0  0  0  0  0
    0.2405   11.2572   -1.4143 H   0  0  0  0  0
   -1.1147   13.4326   -1.1041 H   0  0  0  0  0
   -1.3461   12.7769    4.2231 H   0  0  0  0  0
    1.8029   11.0149    6.0406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350090

>  <PubChem CID>
19699097

>  <Formula>
C24H19FN4O2S

>  <Molecular Weight>
446.500000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC4=C(C5=C3C=CS5)NN=C4

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC4=C(C5=C3C=CS5)NN=C4

>  <InChI Std. ID>
InChI=1S/C24H19FN4O2S/c1-14-2-5-17(25)12-19(14)23(30)27-18-6-3-15(4-7-18)24(31)29-10-8-16-13-26-28-21(16)22-20(29)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,26,28)(H,27,30)

>  <InChI Key>
AYVDKTHMYIIUDD-UHFFFAOYSA-N

