2281752
  -OEChem-05132403362D

 43 45  0     0  0  0  0  0  0999 V2000
    6.3301    5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2281752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQAAAADArhmCYxwIPABACMAiVSUACCAAAlBwkIiAEIZsiKIDLBl5GHIQhokQLYyacYiACOAACAIAAAAAAAAQBAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-N-[(4-morpholinophenyl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-N-[[4-(4-morpholinyl)anilino]-sulfanylidenemethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-<I>N</I>-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-N-[(4-morpholinophenyl)thiocarbamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN3O2S/c19-14-3-1-2-13(12-14)17(23)21-18(25)20-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H2,20,21,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BZWOBHFJILYJMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
375.0808257

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
85.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.0808257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$