2803701
  -OEChem-05201311352D

 44 46  0     0  0  0  0  0  0999 V2000
    7.9128    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -3.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 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
M  END
> <PUBCHEM_COMPOUND_CID>
2803701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQYAAAADAzBmgY/xpPuFACsAjV3VACCiCA1Iise+CE+bNiMJvrE9ZuEMah00BPI6ee4yACOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxyphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methoxyphenyl)-3-[[oxo-[2-(1-pyrrolyl)phenyl]methyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxyphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)-3-[(2-pyrrol-1-ylphenyl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methoxyphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O2S/c1-25-15-10-8-14(9-11-15)20-19(26)22-21-18(24)16-6-2-3-7-17(16)23-12-4-5-13-23/h2-13H,1H3,(H,21,24)(H2,20,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SKBZDHOBLPTTFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
366.115047

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.43682

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=CC=C2N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=CC=C2N3C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.115047

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  18  8
12  17  8
13  16  8
15  16  8
17  18  8
19  20  8
19  21  8
20  24  8
21  25  8
22  24  8
22  25  8
4  11  8
4  12  8
8  10  8
8  9  8
9  13  8

$$$$