
 SMR000221403

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.4874   -4.2878    2.5536 C   0  0  0  0  0
    8.5075   -3.3512    2.5997 C   0  0  0  0  0
    8.2909   -2.0770    2.0784 C   0  0  0  0  0
    7.0832   -1.7149    1.5001 C   0  0  0  0  0
    6.0334   -2.6626    1.4145 C   0  0  0  0  0
    6.2638   -3.9509    1.9702 C   0  0  0  0  0
    4.8411   -2.2454    0.7542 C   0  0  0  0  0
    4.7511   -0.9357    0.2899 C   0  0  0  0  0
    5.8309   -0.0928    0.4535 C   0  0  0  0  0
    6.9855   -0.4611    1.0354 N   0  0  0  0  0
    3.7705   -3.1728    0.5612 N   0  0  0  0  0
    2.6481   -3.0002   -0.2388 C   0  0  0  0  0
    2.3720   -1.9981   -0.8928 O   0  0  0  0  0
    1.7209   -4.2068   -0.2659 C   0  0  0  0  0
    0.3690   -3.9750    0.9271 S   0  0  0  0  0
    1.2537   -4.2388    2.4066 C   0  0  0  0  0
    2.2376   -5.1050    2.4710 N   0  0  0  0  0
    2.8336   -5.1105    3.7098 N   0  0  0  0  0
    2.2866   -4.2459    4.5472 C   0  0  0  0  0
    0.9714   -3.3742    3.8511 S   0  0  0  0  0
    2.7636   -4.0191    5.9163 C   0  0  0  0  0
    2.1785   -3.1283    6.8141 C   0  0  0  0  0
    2.6282   -2.8960    8.0735 N   0  0  0  0  0
    3.7200   -3.5831    8.4686 C   0  0  0  0  0
    4.3770   -4.4977    7.6670 C   0  0  0  0  0
    3.8878   -4.7151    6.3806 C   0  0  0  0  0
    7.6417   -5.2831    2.9640 H   0  0  0  0  0
    9.4700   -3.6022    3.0380 H   0  0  0  0  0
    9.0937   -1.3425    2.1186 H   0  0  0  0  0
    5.4962   -4.7184    1.9597 H   0  0  0  0  0
    3.8684   -0.5315   -0.1900 H   0  0  0  0  0
    5.7940    0.9356    0.1045 H   0  0  0  0  0
    3.8592   -4.0676    1.0252 H   0  0  0  0  0
    2.2682   -5.1387   -0.0860 H   0  0  0  0  0
    1.2954   -4.2838   -1.2730 H   0  0  0  0  0
    1.3008   -2.5407    6.5607 H   0  0  0  0  0
    4.0632   -3.3716    9.4776 H   0  0  0  0  0
    5.2508   -5.0273    8.0298 H   0  0  0  0  0
    4.3987   -5.4319    5.7374 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 37  1  0  0  0
 25 26  2  0  0  0
 25 38  1  0  0  0
 26 39  1  0  0  0
M  END

>  <Chemical Name>
SMR000221403

>  <PubChem CID>
1952659

>  <Formula>
C18H13N5OS2

>  <Molecular Weight>
379.456000

>  <IUPAC Name>
2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-quinolin-4-ylacetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CC=N2)NC(=O)CSC3=NN=C(S3)C4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CC=N2)NC(=O)CSC3=NN=C(S3)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H13N5OS2/c24-16(21-15-7-9-20-14-6-2-1-5-13(14)15)11-25-18-23-22-17(26-18)12-4-3-8-19-10-12/h1-10H,11H2,(H,20,21,24)

>  <InChI Key>
GNSPUMPBYJIQBG-UHFFFAOYSA-N

