19686835
  -OEChem-04252405302D

 48 50  0     0  0  0  0  0  0999 V2000
    6.2633   -3.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -1.4273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    4.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288    2.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -4.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -5.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -5.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -5.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -5.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -4.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856    3.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    5.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  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
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19686835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O4S2/c1-11-12(2)27-15(14(11)17(23)24-3)19-18(26)21-8-6-20(7-9-21)16(22)13-5-4-10-25-13/h4-5,10H,6-9H2,1-3H3,(H,19,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QQPVBEDTPNRMML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
407.09734851

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.09734851

> <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  16  8
1  20  8
16  18  8
17  21  8
18  19  8
19  20  8
21  25  8
25  26  8
4  17  8
4  26  8

$$$$