
 SMR000129696

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.7704    0.5956   -1.3588 C   0  0  0  0  0
    4.8150   -0.4000   -1.0152 C   0  0  0  0  0
    6.0972   -0.1308   -0.8868 N   0  0  0  0  0
    6.8325   -1.2613   -0.6007 N   0  0  0  0  0
    6.0810   -2.3373   -0.5186 C   0  0  0  0  0
    4.4228   -2.0547   -0.7767 S   0  0  0  0  0
    6.6207   -3.5745   -0.2857 N   0  0  0  0  0
    5.9637   -4.7804   -0.1685 C   0  0  0  0  0
    4.7414   -4.9077   -0.1598 O   0  0  0  0  0
    6.8534   -5.9408   -0.0456 C   0  0  0  0  0
    6.5071   -7.2815    0.0249 C   0  0  0  0  0
    7.6405   -8.1693    0.1017 C   0  0  0  0  0
    8.8143   -7.4273    0.1223 C   0  0  0  0  0
    8.5558   -5.7528    0.0365 S   0  0  0  0  0
   10.0737   -7.8940    0.1876 N   0  0  0  0  0
   10.1890   -9.2333    0.2389 C   0  0  0  0  0
    9.0992  -10.0934    0.2025 C   0  0  0  0  0
    7.7859   -9.5818    0.1342 C   0  0  0  0  0
    6.6287  -10.5383    0.0367 C   0  0  0  0  0
    6.0995  -10.5943   -1.2152 F   0  0  0  0  0
    6.9657  -11.8217    0.3506 F   0  0  0  0  0
    5.5962  -10.2230    0.8698 F   0  0  0  0  0
   11.5851   -9.6971    0.2991 C   0  0  0  0  0
   12.7195   -9.0462   -0.1607 C   0  0  0  0  0
   13.9188   -9.7769    0.0772 C   0  0  0  0  0
   13.6732  -10.9631    0.7283 C   0  0  0  0  0
   12.0091  -11.1893    1.0409 S   0  0  0  0  0
    5.2211   -7.7031    0.0025 N   0  0  0  0  0
    3.5391    0.5482   -2.4276 H   0  0  0  0  0
    4.1207    1.6080   -1.1331 H   0  0  0  0  0
    2.8491    0.4264   -0.7931 H   0  0  0  0  0
    7.6289   -3.5676   -0.2214 H   0  0  0  0  0
    9.2511  -11.1709    0.2059 H   0  0  0  0  0
   12.6827   -8.0799   -0.6513 H   0  0  0  0  0
   14.9091   -9.4440   -0.2086 H   0  0  0  0  0
   14.3924  -11.7080    1.0403 H   0  0  0  0  0
    4.9226   -8.6008    0.3830 H   0  0  0  0  0
    4.4636   -7.0121    0.0344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 34  1  0  0  0
 25 26  2  0  0  0
 25 35  1  0  0  0
 26 27  1  0  0  0
 26 36  1  0  0  0
 28 37  1  0  0  0
 28 38  1  0  0  0
M  END

>  <Chemical Name>
SMR000129696

>  <PubChem CID>
11957284

>  <Formula>
C16H10F3N5OS3

>  <Molecular Weight>
441.465000

>  <IUPAC Name>
3-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NN=C(S1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=CS4)N

>  <Isomeric SMILES>
CC1=NN=C(S1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=CS4)N

>  <InChI Std. ID>
InChI=1S/C16H10F3N5OS3/c1-6-23-24-15(27-6)22-13(25)12-11(20)10-7(16(17,18)19)5-8(21-14(10)28-12)9-3-2-4-26-9/h2-5H,20H2,1H3,(H,22,24,25)

>  <InChI Key>
AYVAMSONWXATIR-UHFFFAOYSA-N

