60156649
  -OEChem-05122404522D

 55 56  0     1  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60156649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQQQAAADSjB2AYyCYNABAKIAiHSGHDCABAgAAAIiBmIAIgIYDaIkTCUIAAltgCIiAckgAAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 2-[(3R,6S)-1-acetyl-6-(p-tolylsulfonylcarbamoyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3R,6S)-1-acetyl-6-[[(4-methylphenyl)sulfonylamino]-oxomethyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 2-[(3<I>R</I>,6<I>S</I>)-1-acetyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-dihydro-2<I>H</I>-pyridin-3-yl]propanedioate

> <PUBCHEM_IUPAC_NAME>
dimethyl 2-[(3R,6S)-1-acetyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 2-[(3R,6S)-1-ethanoyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3R,6S)-1-acetyl-6-(tosylcarbamoyl)-3,6-dihydro-2H-pyridin-3-yl]malonic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O8S/c1-12-5-8-15(9-6-12)31(27,28)21-18(24)16-10-7-14(11-22(16)13(2)23)17(19(25)29-3)20(26)30-4/h5-10,14,16-17H,11H2,1-4H3,(H,21,24)/t14-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBKUTRXJNHFYCR-HOCLYGCPSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
452.12533690

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2C=CC(CN2C(=O)C)C(C(=O)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)[C@@H]2C=C[C@@H](CN2C(=O)C)C(C(=O)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.12533690

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  15  6
14  18  6
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$