18830725
  -OEChem-05082416312D

 52 54  0     0  0  0  0  0  0999 V2000
    6.0009    3.0116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    4.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -6.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -6.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    2.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    5.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    5.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    4.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    4.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    6.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    5.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    4.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18830725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB4AAAHgQQAAAADBSh2AIyjYLABEiMAqHSWAKDCIBlKBkIiBHGTMgPJjrktb+HGajmxBH66ceYfw5ugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[5-(cyclohexoxymethyl)furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[5-(cyclohexyloxymethyl)-2-furanyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[5-(cyclohexyloxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[5-(cyclohexyloxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[5-(cyclohexyloxymethyl)furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(cyclohexoxymethyl)-2-furoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO5S/c1-12-13(2)27-19(17(12)20(23)24-3)21-18(22)16-10-9-15(26-16)11-25-14-7-5-4-6-8-14/h9-10,14H,4-8,11H2,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NFVBMLZMOHYAQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
391.14534407

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.14534407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  20  8
1  23  8
15  16  8
16  18  8
17  18  8
19  21  8
19  23  8
20  21  8
3  15  8
3  17  8

$$$$