2208876
  -OEChem-05191301122D

 47 49  0     0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2208876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAACAyBkAIzxoLABACEACRCQACCCAAhIgkIiAAG7IiNJiLEsZuGOCru0BtK6CewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3S/c1-24-19-13-10-16(14-20(19)25-2)23-21(27)22-15-8-11-18(12-9-15)26-17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GLDWIHWXYMCVJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
380.119464

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4601

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.119464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  14  8
12  14  8
13  18  8
13  19  8
15  18  8
16  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  12  8
7  9  8
8  15  8
8  16  8
9  10  8

$$$$