
 CHEMBL308803

 41 41  0  0  0  0  0  0  0  0999 V2000
    5.5182   -2.5635   -4.9763 C   0  0  0  0  0
    6.3659   -1.3889   -5.4442 C   0  0  0  0  0
    6.3057   -0.2153   -4.4684 C   0  0  0  0  0
    6.9813   -0.5807   -3.2618 O   0  0  0  0  0
    7.0191    0.4040   -2.3245 C   0  0  0  0  0
    6.1227    1.3922   -2.3729 N   0  0  0  0  0
    6.4821    2.3491   -1.0506 S   0  0  0  0  0
    7.7709    1.5033   -0.4074 N   0  0  0  0  0
    7.9474    0.4505   -1.2190 C   0  0  0  0  0
    8.9868   -0.5128   -0.9996 C   0  0  0  0  0
   10.2373   -0.3827   -1.4800 C   0  0  0  0  0
   11.2940   -1.4090   -1.1876 C   0  0  0  0  0
   10.7336   -2.6947   -0.5520 C   0  0  0  0  0
    9.7325   -2.3838    0.4777 N   0  0  0  0  0
    8.5790   -1.6730   -0.1183 C   0  0  0  0  0
    9.2947   -3.5903    1.1729 C   0  0  0  0  0
   -0.8686    0.3002    0.6322 C   0  0  0  0  0
   -0.9841   -0.7016   -0.0429 O   0  0  0  0  0
   -0.5458    0.3135    2.1478 C   0  0  0  0  0
   -0.4486    1.3651    2.7585 O   0  0  0  0  0
   -0.3901   -0.8846    2.7075 O   0  0  0  0  0
   -1.0033    1.5662    0.1788 O   0  0  0  0  0
    5.5788   -3.3843   -5.6979 H   0  0  0  0  0
    4.4667   -2.2723   -4.8844 H   0  0  0  0  0
    5.8569   -2.9387   -4.0058 H   0  0  0  0  0
    6.0097   -1.0620   -6.4275 H   0  0  0  0  0
    7.4027   -1.7260   -5.5567 H   0  0  0  0  0
    5.2555    0.0360   -4.2740 H   0  0  0  0  0
    6.8104    0.6465   -4.9233 H   0  0  0  0  0
   10.5207    0.4827   -2.0716 H   0  0  0  0  0
   11.8157   -1.6681   -2.1158 H   0  0  0  0  0
   12.0323   -0.9563   -0.5143 H   0  0  0  0  0
   10.2991   -3.3340   -1.3324 H   0  0  0  0  0
   11.5723   -3.2488   -0.1124 H   0  0  0  0  0
    7.9516   -1.3077    0.7051 H   0  0  0  0  0
    7.9701   -2.3653   -0.7163 H   0  0  0  0  0
   10.1425   -4.0738    1.6711 H   0  0  0  0  0
    8.8338   -4.3171    0.4947 H   0  0  0  0  0
    8.5713   -3.3418    1.9573 H   0  0  0  0  0
   -0.1928   -0.7226    3.6520 H   0  0  0  0  0
   -0.8630    2.2046    0.9153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 22  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308803

>  <PubChem CID>
19075246

>  <Formula>
C13H19N3O5S

>  <Molecular Weight>
329.371000

>  <IUPAC Name>
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C11H17N3OS.C2H2O4/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
ABAUZZHICDLXNZ-UHFFFAOYSA-N

