20176405
  -OEChem-05112423152D

 56 58  0     0  0  0  0  0  0999 V2000
    7.1863   -0.5660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -2.1538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    5.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    2.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    4.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    4.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288    3.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856    4.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    6.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -4.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -4.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -6.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -6.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -5.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -4.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -5.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  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 18  1  0  0  0  0
  9 41  1  0  0  0  0
 10 26  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20176405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2ACDCIBlKBkIiBGOTMiOZjrktbuXGajuwhP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(dimethylcarbamoyl)-2-[[4-(2-furylmethyl)piperazine-1-carbothioyl]amino]-4-methyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O4S2/c1-13-15(19(26)27-4)17(30-16(13)18(25)22(2)3)21-20(29)24-9-7-23(8-10-24)12-14-6-5-11-28-14/h5-6,11H,7-10,12H2,1-4H3,(H,21,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GCKQREVHGLRMJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
450.13954767

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.13954767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  19  8
18  20  8
19  23  8
2  18  8
2  22  8
20  21  8
21  22  8
23  24  8
3  17  8
3  24  8

$$$$