3333
  -OEChem-05062403262D

 44 45  0     1  0  0  0  0  0999 V2000
    8.1810    1.4836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050    0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIQAAAADQqhmCIyCILABACIAiTSSAACAAAgBQAIikEAAsgIJDKBMxCCMAAkkACIqUeI7uiOgAAAIAABAAQAAABAAAIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O5-ethyl ester O3-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>O</I>-ethyl 3-<I>O</I>-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O5-ethyl O3-methyl 4-[2,3-bis(chloranyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O5-ethyl ester O3-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZTAMFZIAATZDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
383.0691135

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19Cl2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.0691135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  3

$$$$