
 Pca 4248

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.0773    1.4000    2.0840 C   0  0  0  0  0
    3.6134    1.3897    2.1797 C   0  0  0  0  0
    4.1028    2.6686    2.8531 C   0  0  0  0  0
    4.4960    2.6505    4.1473 C   0  0  0  0  0
    4.5516    1.4413    4.8271 N   0  0  0  0  0
    4.4712    0.2005    4.2045 C   0  0  0  0  0
    4.0526    0.1203    2.9163 C   0  0  0  0  0
    3.9939   -1.1765    2.1771 C   0  0  0  0  0
    4.1233   -2.2860    2.6686 O   0  0  0  0  0
    3.7714   -0.9379    0.8609 O   0  0  0  0  0
    3.6874   -2.0813   -0.0047 C   0  0  0  0  0
    5.0657   -2.5612   -0.4596 C   0  0  0  0  0
    6.0675   -1.2650   -1.2860 S   0  0  0  0  0
    5.0485   -0.8877   -2.6998 C   0  0  0  0  0
    4.7194   -1.8583   -3.6508 C   0  0  0  0  0
    3.9340   -1.5229   -4.7571 C   0  0  0  0  0
    3.4812   -0.2146   -4.9221 C   0  0  0  0  0
    3.8160    0.7602   -3.9845 C   0  0  0  0  0
    4.6006    0.4253   -2.8789 C   0  0  0  0  0
    4.8937   -0.9842    5.0373 C   0  0  0  0  0
    4.8784    3.8728    4.9416 C   0  0  0  0  0
    4.1593    3.8614    1.9666 C   0  0  0  0  0
    3.3917    4.0505    1.0351 O   0  0  0  0  0
    5.2452    4.6237    2.2519 O   0  0  0  0  0
    5.4411    5.7266    1.3666 C   0  0  0  0  0
    1.6957    0.4966    1.5962 H   0  0  0  0  0
    1.7110    2.2517    1.5030 H   0  0  0  0  0
    1.6155    1.4563    3.0774 H   0  0  0  0  0
    4.0453    1.3780    1.1706 H   0  0  0  0  0
    4.9649    1.4611    5.7563 H   0  0  0  0  0
    3.0703   -1.7910   -0.8614 H   0  0  0  0  0
    3.1475   -2.8960    0.4935 H   0  0  0  0  0
    4.9657   -3.4247   -1.1246 H   0  0  0  0  0
    5.6485   -2.8836    0.4091 H   0  0  0  0  0
    5.0821   -2.8778   -3.5514 H   0  0  0  0  0
    3.6833   -2.2802   -5.4956 H   0  0  0  0  0
    2.8746    0.0476   -5.7854 H   0  0  0  0  0
    3.4713    1.7832   -4.1138 H   0  0  0  0  0
    4.8575    1.1983   -2.1579 H   0  0  0  0  0
    5.6943   -1.5466    4.5465 H   0  0  0  0  0
    4.0419   -1.6441    5.2315 H   0  0  0  0  0
    5.2846   -0.6711    6.0120 H   0  0  0  0  0
    4.6672    3.7269    6.0070 H   0  0  0  0  0
    4.3069    4.7546    4.6344 H   0  0  0  0  0
    5.9480    4.0788    4.8363 H   0  0  0  0  0
    6.4211    6.1614    1.5819 H   0  0  0  0  0
    4.6752    6.4880    1.5414 H   0  0  0  0  0
    5.4340    5.4007    0.3215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
Pca 4248

>  <PubChem CID>
4698

>  <Formula>
C19H23NO4S

>  <Molecular Weight>
361.456000

>  <IUPAC Name>
3-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC

>  <Isomeric SMILES>
CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3

>  <InChI Key>
DHCNAWNKZMNTIS-UHFFFAOYSA-N

