4493179
  -OEChem-05241307302D

 44 46  0     0  0  0  0  0  0999 V2000
    4.9889    3.0427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 28  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 28  1  0  0  0  0
  8 43  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4493179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB9AAAHgYYAAAADAah2CIzB8LiBAiMAiFSEAKDCIAkLBteqBlGDsiOJjKltx+DOSD00RM4rQeYyICOIAAAAAAEAABAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(3-chlorobenzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]carbamothioyl]-2-(4-methylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(3-chlorobenzothiophene-2-carbonyl)amino]thiocarbamoyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClN3O3S2/c1-11-6-8-12(9-7-11)26-10-15(24)21-19(27)23-22-18(25)17-16(20)13-4-2-3-5-14(13)28-17/h2-9H,10H2,1H3,(H,22,25)(H2,21,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CMZWXWWWGCITQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
433.032161

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.93164

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC(=S)NNC(=O)C2=C(C3=CC=CC=C3S2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC(=S)NNC(=O)C2=C(C3=CC=CC=C3S2)Cl

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.032161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
10  14  8
11  15  8
12  13  8
14  16  8
15  17  8
16  17  8
19  21  8
19  22  8
2  11  8
2  13  8
20  23  8
20  24  8
21  23  8
22  24  8

$$$$