1001384
  -OEChem-05132407182D

 50 51  0     0  0  0  0  0  0999 V2000
    4.5823   -0.5991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -4.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -4.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -4.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -2.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -2.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    3.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    4.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    4.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    3.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350    1.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318    2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1001384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADESh2AIyjYLABEiMAqHSWAKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYPwpugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-tert-butyl O4-ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-[[(5-methyl-2-furanyl)-oxomethyl]amino]thiophene-2,4-dicarboxylic acid O2-tert-butyl ester O4-ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-tert-butyl O4-ethyl 3-methyl-5-[(5-methylfuran-2-yl)carbonylamino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5-[(5-methyl-2-furoyl)amino]thiophene-2,4-dicarboxylic acid O2-tert-butyl ester O4-ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO6S/c1-7-24-17(22)13-11(3)14(18(23)26-19(4,5)6)27-16(13)20-15(21)12-9-8-10(2)25-12/h8-9H,7H2,1-6H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CMZRKYGPPKQRKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
393.12460863

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OC(C)(C)C)NC(=O)C2=CC=C(O2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OC(C)(C)C)NC(=O)C2=CC=C(O2)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.12460863

> <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  14  8
1  16  8
13  14  8
13  15  8
15  16  8
21  22  8
22  25  8
24  25  8
5  21  8
5  24  8

$$$$