3617804
  -OEChem-05251306312D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    5.6100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -5.6100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.3559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -2.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -3.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -2.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -4.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -5.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -6.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    5.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    3.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3617804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgZQAAABrA6BmCAzxILABECMAqVSUAKCCAAlJw0IiAHGbuiOJjLFt7+HOSjs0RNY67eY3/LugAAgIAARAAAAAEBAACIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-bromophenyl)carbamothioyl]-5-(3-chloro-2-methyl-phenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-bromoanilino)-sulfanylidenemethyl]-5-(3-chloro-2-methylphenyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-bromophenyl)carbamothioyl]-5-(3-chloro-2-methylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-bromophenyl)carbamothioyl]-5-(3-chloranyl-2-methyl-phenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4-bromophenyl)thiocarbamoyl]-5-(3-chloro-2-methyl-phenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14BrClN2O2S/c1-11-14(3-2-4-15(11)21)16-9-10-17(25-16)18(24)23-19(26)22-13-7-5-12(20)6-8-13/h2-10H,1H3,(H2,22,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FUDAGDYFCBTJKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
447.964788

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14BrClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.74866

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1Cl)C2=CC=C(O2)C(=O)NC(=S)NC3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1Cl)C2=CC=C(O2)C(=O)NC(=S)NC3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.964788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  17  8
12  15  8
13  15  8
14  18  8
17  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  13  8
4  9  8
8  10  8
8  11  8
9  12  8

$$$$