31899715
  -OEChem-04252423252D

 53 54  0     1  0  0  0  0  0999 V2000
    4.8556   -1.8621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    4.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.7257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7986    3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    2.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    3.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    3.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    1.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    2.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    4.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -3.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -4.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540   -3.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -4.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -4.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228   -2.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769   -2.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -4.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31899715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQCAAADQDh2AYDiYPABgiMAgDQWACDAIBlCBkAiBEITMiINjrgtJmGUYhuxgPo6WaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[[(3S)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[(3S)-3-(hydroxymethyl)-1-piperidinyl]-oxomethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[[(3<I>S</I>)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[[(3S)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]carbonylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5-[[(3S)-3-methylolpiperidine-1-carbonyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N2O6S/c1-4-25-16(22)13-11(3)14(17(23)26-5-2)27-15(13)19-18(24)20-8-6-7-12(9-20)10-21/h12,21H,4-10H2,1-3H3,(H,19,24)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNHLQMODGOEBOH-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
398.15115773

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N2CCCC(C2)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N2CCC[C@@H](C2)CO

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.15115773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  17  8
1  20  8
10  15  5
17  18  8
18  19  8
19  20  8

$$$$