
 CHEMBL442369

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.4054   -3.1818   -4.4902 C   0  0  0  0  0
    3.6154   -2.0249   -3.5292 C   0  0  0  0  0
    4.4258   -2.4930   -2.4503 O   0  0  0  0  0
    4.6715   -1.5801   -1.4729 C   0  0  0  0  0
    4.2226   -0.3316   -1.6217 N   0  0  0  0  0
    4.7508    0.4735   -0.2630 S   0  0  0  0  0
    5.5460   -0.7591    0.5243 N   0  0  0  0  0
    5.4234   -1.8484   -0.2561 C   0  0  0  0  0
    6.0251   -3.1133    0.1227 C   0  0  0  0  0
    7.0669   -3.2033    0.9770 C   0  0  0  0  0
    7.6824   -4.5172    1.3599 C   0  0  0  0  0
    7.1842   -5.6823    0.4903 C   0  0  0  0  0
    5.7425   -5.6419    0.2030 N   0  0  0  0  0
    5.3896   -4.3658   -0.4609 C   0  0  0  0  0
    4.9362   -5.8715    1.4005 C   0  0  0  0  0
   -1.9687    0.7678   -0.6652 C   0  0  0  0  0
   -2.3888   -0.2855   -1.0966 O   0  0  0  0  0
   -2.1151    1.2456    0.8019 C   0  0  0  0  0
   -1.6664    2.3223    1.1595 O   0  0  0  0  0
   -2.7550    0.4045    1.6130 O   0  0  0  0  0
   -1.3073    1.6990   -1.3883 O   0  0  0  0  0
    2.9257   -4.0240   -3.9806 H   0  0  0  0  0
    4.3653   -3.5448   -4.8722 H   0  0  0  0  0
    2.7813   -2.8779   -5.3353 H   0  0  0  0  0
    2.6388   -1.6885   -3.1602 H   0  0  0  0  0
    4.1189   -1.2078   -4.0600 H   0  0  0  0  0
    7.5003   -2.3102    1.4204 H   0  0  0  0  0
    8.7722   -4.4455    1.2698 H   0  0  0  0  0
    7.4580   -4.7118    2.4154 H   0  0  0  0  0
    7.7248   -5.6686   -0.4661 H   0  0  0  0  0
    7.4531   -6.6361    0.9605 H   0  0  0  0  0
    4.2957   -4.2752   -0.4776 H   0  0  0  0  0
    5.7103   -4.4582   -1.5067 H   0  0  0  0  0
    5.2103   -6.8241    1.8680 H   0  0  0  0  0
    3.8766   -5.9530    1.1336 H   0  0  0  0  0
    5.0363   -5.0809    2.1512 H   0  0  0  0  0
   -2.7726    0.8301    2.4929 H   0  0  0  0  0
   -1.0682    2.4630   -0.8157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442369

>  <PubChem CID>
19075368

>  <Formula>
C12H17N3O5S

>  <Molecular Weight>
315.344000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C10H15N3OS.C2H2O4/c1-3-14-10-9(11-15-12-10)8-5-4-6-13(2)7-8;3-1(4)2(5)6/h5H,3-4,6-7H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
AIWJEMHKMBQJRN-UHFFFAOYSA-N

