146673695
  -OEChem-07152006102D

 63 67  0     1  0  0  0  0  0999 V2000
    9.0218    0.4945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -2.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3191    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4531   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1852    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -1.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597   -1.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -2.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 30  2  0  0  0  0
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 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
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 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
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 30 56  1  0  0  0  0
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 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
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 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146673695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASJAAAAwYIAAAAAAAAAB9AAAHgQQAAAADCjF0AayyYPABAiMAiTSSACDAIAhChBIiBkIZMgIJDrg8ZGEMAhmkADo6UeYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-anilino-1-phenyl-2,6-bis(2-thienylmethyl)-3,6-dihydro-2H-pyridine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-anilino-1-phenyl-2,6-bis(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-anilino-1-phenyl-2,6-bis(thiophen-2-ylmethyl)-3,6-dihydro-2<I>H</I>-pyridine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-anilino-1-phenyl-2,6-bis(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-phenyl-4-phenylazanyl-2,6-bis(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-anilino-1-phenyl-2,6-bis(2-thenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H28N2O2S2/c1-33-29(32)28-26(30-21-10-4-2-5-11-21)19-23(18-24-14-8-16-34-24)31(22-12-6-3-7-13-22)27(28)20-25-15-9-17-35-25/h2-17,23,27,30H,18-20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LGSCGTHAHNENPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
500.159221

> <PUBCHEM_MOLECULAR_FORMULA>
C29H28N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(CC(N(C1CC2=CC=CS2)C3=CC=CC=C3)CC4=CC=CS4)NC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(CC(N(C1CC2=CC=CS2)C3=CC=CC=C3)CC4=CC=CS4)NC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.159221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  28  8
14  18  8
14  19  8
15  21  8
16  22  8
18  23  8
19  24  8
2  16  8
2  29  8
20  30  8
20  31  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
30  33  8
31  34  8
33  35  8
34  35  8
7  12  3
8  13  3

$$$$
