51558302
  -OEChem-04242414362D

 58 60  0     0  0  0  0  0  0999 V2000
    5.4641    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    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
    4.5981    3.5000    0.0000 N   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
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5000    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
    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
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    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
    4.5981    2.5000    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
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    8.0000    0.0000 C   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
    5.1350   -0.8100    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
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    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
    4.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
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 19 26  2  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
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 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
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 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51558302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAyhmAIzzoLABACMAiXSWACCCAAlIgkIiAEGbMiMJjLEtZuGOSjs1BPI6ae42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[4-[(4-ethoxyanilino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-(p-phenetylcarbamoyl)phenyl]thiocarbamoylamino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O4S/c1-3-31-22-15-13-19(14-16-22)26-23(29)17-5-9-20(10-6-17)27-25(33)28-21-11-7-18(8-12-21)24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,26,29)(H2,27,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
DCSWSJOWUXHIPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
463.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  14  8
10  15  8
11  18  8
11  19  8
12  14  8
13  15  8
17  22  8
17  23  8
18  25  8
19  26  8
20  25  8
20  26  8
21  27  8
21  28  8
22  27  8
23  28  8
9  12  8
9  13  8

$$$$