
 CHEMBL1161797

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.6575    0.0373   -0.2618 C   0  0  0  0  0
    0.9197    1.1109    0.2315 C   0  0  0  0  0
   -0.4133    0.9249    0.6078 C   0  0  0  0  0
   -0.9916   -0.3480    0.5199 C   0  0  0  0  0
   -0.2512   -1.4449    0.0472 C   0  0  0  0  0
    1.0665   -1.2242   -0.3762 C   0  0  0  0  0
   -0.9156   -2.7430   -0.0880 C   0  0  0  0  0
   -0.3845   -4.0160    0.0511 C   0  0  0  0  0
   -1.5302   -5.1940   -0.4376 S   0  0  0  0  0
   -2.6966   -3.9677   -0.5945 C   0  0  0  0  0
   -2.2721   -2.7459   -0.4238 N   0  0  0  0  0
   -3.9495   -4.4181   -0.8717 N   0  0  0  0  0
   -5.0327   -3.6102   -0.8789 C   0  0  0  0  0
   -5.1493   -2.4170   -0.6897 O   0  0  0  0  0
   -6.1278   -4.3522   -1.1226 O   0  0  0  0  0
    0.8347   -4.4729    0.5355 N   0  0  0  0  0
    1.4166   -5.7210    0.4986 C   0  0  0  0  0
    2.5599   -5.7196    1.1447 N   0  0  0  0  0
    2.6449   -4.4375    1.5894 C   0  0  0  0  0
    1.6322   -3.6433    1.2436 N   0  0  0  0  0
   -1.1879    2.0418    1.0635 C   0  0  0  0  0
   -1.7998    2.9600    1.4246 N   0  0  0  0  0
    2.6912    0.1808   -0.5679 H   0  0  0  0  0
    1.3842    2.0921    0.3051 H   0  0  0  0  0
   -2.0363   -0.4847    0.8017 H   0  0  0  0  0
    1.6606   -2.0284   -0.8025 H   0  0  0  0  0
   -4.1067   -5.4042   -0.9990 H   0  0  0  0  0
   -6.8461   -3.6844   -1.0870 H   0  0  0  0  0
    0.9812   -6.5677   -0.0117 H   0  0  0  0  0
    3.4717   -4.0683    2.1837 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1161797

>  <PubChem CID>
44402758

>  <Formula>
C13H8N6O2S

>  <Molecular Weight>
312.307000

>  <IUPAC Name>
[4-(3-cyanophenyl)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]carbamic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC(=C1)C2=C(SC(=N2)NC(=O)O)N3C=NC=N3)C#N

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C2=C(SC(=N2)NC(=O)O)N3C=NC=N3)C#N

>  <InChI Std. ID>
InChI=1S/C13H8N6O2S/c14-5-8-2-1-3-9(4-8)10-11(19-7-15-6-16-19)22-12(17-10)18-13(20)21/h1-4,6-7H,(H,17,18)(H,20,21)

>  <InChI Key>
ALMKXOHIUFCWIE-UHFFFAOYSA-N

