41114
  -OEChem-05251321392D

 66 67  0     1  0  0  0  0  0999 V2000
    6.0991    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    9.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7953    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.9292    8.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1972    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3312    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 66  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  2  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
41114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAUAAAADQjhmAYyyIPQRACJAiTSSwCCAAAgAgAoiAEIZMoKJDKAsZGHMAhkkACY6UeY7uiOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O5-[2-[benzyl(methyl)amino]ethyl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-[methyl-(phenylmethyl)amino]ethyl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O3-methyl O5-[2-[methyl-(phenylmethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[2-[benzyl(methyl)amino]ethyl] ester O3-methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
AIKVCUNQWYTVTO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
515.182313

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
515.9859

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.182313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
14  18  8
14  19  8
18  25  8
19  26  8
25  27  8
26  27  8
29  31  8
29  32  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$