5021903
  -OEChem-05052414532D

 38 39  0     1  0  0  0  0  0999 V2000
    2.8660   -5.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5021903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYYAAAACBahkCIzBoLiBECMAKlSkAKCCAAkJQseqAHGDsiOJjKFtz+HOSj00RMYqYeYVwIAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(4-chlorophenoxy)propanoylamino]carbamothioyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(4-chlorophenoxy)-1-oxopropyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(4-chlorophenoxy)propanoylamino]carbamothioyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(4-chlorophenoxy)propanoylamino]carbamothioyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(4-chloranylphenoxy)propanoylamino]carbamothioyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(4-chlorophenoxy)propanoylamino]thiocarbamoyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14ClN3O4S/c1-9(23-11-6-4-10(16)5-7-11)13(20)18-19-15(24)17-14(21)12-3-2-8-22-12/h2-9H,1H3,(H,18,20)(H2,17,19,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LCFWDEDFGYEOSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
367.0393548

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NNC(=S)NC(=O)C1=CC=CO1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NNC(=S)NC(=O)C1=CC=CO1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.0393548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  3
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  22  8
22  23  8
23  24  8
5  20  8
5  24  8

$$$$