
 SMR000047763

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.4359    0.2971    0.8618 C   0  0  0  0  0
    3.1878   -0.6561   -0.0304 C   0  0  0  0  0
    3.7263   -0.2642   -1.2727 C   0  0  0  0  0
    4.3912   -1.2244   -2.0519 C   0  0  0  0  0
    4.5361   -2.5562   -1.6236 C   0  0  0  0  0
    4.0045   -2.9283   -0.3881 C   0  0  0  0  0
    3.3365   -1.9870    0.3979 C   0  0  0  0  0
    5.2482   -3.5078   -2.5201 C   0  0  0  0  0
    5.6832   -3.1781   -3.7109 N   0  0  0  0  0
    6.2646   -4.2919   -4.2204 N   0  0  0  0  0
    6.8827   -4.5866   -5.4024 C   0  0  0  0  0
    7.2682   -5.8567   -5.3675 N   0  0  0  0  0
    6.8903   -6.3982   -4.1385 N   0  0  0  0  0
    6.3006   -5.4326   -3.4981 C   0  0  0  0  0
    5.5466   -5.1941   -1.9888 S   0  0  0  0  0
    7.0620   -3.6107   -6.4934 C   0  0  0  0  0
    3.5835    1.0823   -1.6850 N   0  0  0  0  0
    3.9713    1.6605   -2.8820 C   0  0  0  0  0
    4.4945    1.0669   -3.8189 O   0  0  0  0  0
    3.6787    3.0810   -2.9636 C   0  0  0  0  0
    3.7992    3.9501   -4.0295 C   0  0  0  0  0
    3.3954    5.2205   -3.5666 C   0  0  0  0  0
    3.0642    5.0754   -2.2326 C   0  0  0  0  0
    3.2189    3.7632   -1.8649 O   0  0  0  0  0
    2.6211    6.0104   -1.1988 C   0  0  0  0  0
    2.3274    7.3426   -1.5330 C   0  0  0  0  0
    1.9365    8.2538   -0.5501 C   0  0  0  0  0
    1.8283    7.8572    0.7781 C   0  0  0  0  0
    2.1109    6.5385    1.1271 C   0  0  0  0  0
    2.5033    5.6224    0.1445 C   0  0  0  0  0
    1.5926    9.8825   -0.9863 Cl  0  0  0  0  0
    1.5517    0.6817    0.3441 H   0  0  0  0  0
    3.0808    1.1290    1.1609 H   0  0  0  0  0
    2.0897   -0.1948    1.7778 H   0  0  0  0  0
    4.8199   -0.9553   -3.0125 H   0  0  0  0  0
    4.0848   -3.9427   -0.0070 H   0  0  0  0  0
    2.9258   -2.3058    1.3549 H   0  0  0  0  0
    7.4390   -4.1062   -7.3936 H   0  0  0  0  0
    7.7815   -2.8383   -6.2045 H   0  0  0  0  0
    6.1138   -3.1269   -6.7471 H   0  0  0  0  0
    3.1260    1.7240   -1.0484 H   0  0  0  0  0
    4.1423    3.6813   -5.0195 H   0  0  0  0  0
    3.3713    6.1377   -4.1382 H   0  0  0  0  0
    2.4040    7.6854   -2.5616 H   0  0  0  0  0
    1.5298    8.5689    1.5447 H   0  0  0  0  0
    2.0324    6.2224    2.1640 H   0  0  0  0  0
    2.7293    4.6011    0.4442 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
SMR000047763

>  <PubChem CID>
666410

>  <Formula>
C22H16ClN5O2S

>  <Molecular Weight>
449.913000

>  <IUPAC Name>
5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CC=C(O4)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CC=C(O4)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C22H16ClN5O2S/c1-12-6-7-15(21-27-28-13(2)25-26-22(28)31-21)11-17(12)24-20(29)19-9-8-18(30-19)14-4-3-5-16(23)10-14/h3-11H,1-2H3,(H,24,29)

>  <InChI Key>
ACNKWXDVXVEMDQ-UHFFFAOYSA-N

