
 BDBM50014011

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.8336   -0.9322   -0.8852 C   0  0  0  0  0
    1.7451    0.2767    0.0359 C   0  0  0  0  0
    3.0414    1.1241    0.1101 C   0  0  0  0  0
    2.8806    2.2255    1.1721 C   0  0  0  0  0
    2.0857    3.3714    0.5923 C   0  0  0  0  0
    2.0850    3.6848   -0.6669 N   0  0  0  0  0
    2.8897    2.9732   -1.5349 C   0  0  0  0  0
    3.3922    1.7523   -1.2329 C   0  0  0  0  0
    4.3501    0.9552   -2.0610 C   0  0  0  0  0
    4.8696   -0.0757   -1.6568 O   0  0  0  0  0
    4.6049    1.5131   -3.2648 O   0  0  0  0  0
    5.5870    0.8463   -4.0825 C   0  0  0  0  0
    6.9912    1.2664   -3.6534 C   0  0  0  0  0
    8.2505    0.5986   -4.7839 S   0  0  0  0  0
    9.7207    1.2685   -3.9695 C   0  0  0  0  0
    3.1226    3.7121   -2.8303 C   0  0  0  0  0
    1.2821    4.2221    1.5434 C   0  0  0  0  0
    4.2205    2.6149    1.7525 C   0  0  0  0  0
    4.8700    1.8703    2.4791 O   0  0  0  0  0
    4.6069    3.8628    1.3844 O   0  0  0  0  0
    5.8513    4.3298    1.9265 C   0  0  0  0  0
    5.6025    5.0122    3.2582 C   0  0  0  0  0
    0.9175   -1.5273   -0.8077 H   0  0  0  0  0
    2.6754   -1.5754   -0.6111 H   0  0  0  0  0
    1.9431   -0.6347   -1.9320 H   0  0  0  0  0
    1.5034   -0.0888    1.0422 H   0  0  0  0  0
    0.8969    0.8966   -0.2807 H   0  0  0  0  0
    3.8505    0.4598    0.4397 H   0  0  0  0  0
    2.3038    1.8438    2.0258 H   0  0  0  0  0
    5.3896    1.1626   -5.1130 H   0  0  0  0  0
    5.4475   -0.2411   -4.0437 H   0  0  0  0  0
    7.1964    0.9191   -2.6356 H   0  0  0  0  0
    7.0589    2.3599   -3.6410 H   0  0  0  0  0
   10.6121    0.9544   -4.5187 H   0  0  0  0  0
    9.7935    0.8940   -2.9452 H   0  0  0  0  0
    9.6852    2.3610   -3.9605 H   0  0  0  0  0
    2.5516    4.6480   -2.8580 H   0  0  0  0  0
    2.7857    3.1219   -3.6886 H   0  0  0  0  0
    4.1770    3.9826   -2.9446 H   0  0  0  0  0
    0.6227    3.5848    2.1381 H   0  0  0  0  0
    0.6761    4.9476    0.9938 H   0  0  0  0  0
    1.9619    4.7584    2.2109 H   0  0  0  0  0
    6.2632    5.0501    1.2125 H   0  0  0  0  0
    6.5799    3.5169    2.0217 H   0  0  0  0  0
    4.8820    5.8289    3.1416 H   0  0  0  0  0
    6.5318    5.4173    3.6682 H   0  0  0  0  0
    5.1743    4.3127    3.9832 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  8  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  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 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 34  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 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM50014011

>  <PubChem CID>
53680099

>  <Formula>
C16H25NO4S

>  <Molecular Weight>
327.439000

>  <IUPAC Name>
3-O-ethyl 5-O-(2-methylsulfanylethyl) 4-ethyl-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1C(C(=NC(=C1C(=O)OCCSC)C)C)C(=O)OCC

>  <Isomeric SMILES>
CCC1C(C(=NC(=C1C(=O)OCCSC)C)C)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C16H25NO4S/c1-6-12-13(15(18)20-7-2)10(3)17-11(4)14(12)16(19)21-8-9-22-5/h12-13H,6-9H2,1-5H3

>  <InChI Key>
BFZXFBSVTFGAMA-UHFFFAOYSA-N

