4533369
  -OEChem-05211316392D

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    8.7788    0.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 21  1  0  0  0  0
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 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
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 17 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4533369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQSAAACAzh0AYxx4LABkKMAKxSwHDCCBAlIgkIiJmPbMiOJjLWtbuHeSzs0BPY+aeYUQIAAIAAACAAEAABAAAAQAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furylmethyl)-3-(2-hydroxy-5-morpholinosulfonyl-phenyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-furanylmethyl)-3-[2-hydroxy-5-(4-morpholinylsulfonyl)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(furan-2-ylmethyl)-3-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(furan-2-ylmethyl)-3-(5-morpholin-4-ylsulfonyl-2-oxidanyl-phenyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furfuryl)-3-(2-hydroxy-5-morpholinosulfonyl-phenyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O5S2/c20-15-4-3-13(26(21,22)19-5-8-23-9-6-19)10-14(15)18-16(25)17-11-12-2-1-7-24-12/h1-4,7,10,20H,5-6,8-9,11H2,(H2,17,18,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ITJKXNPENANGPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
397.076613

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.46916

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)O)NC(=S)NCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)O)NC(=S)NCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.076613

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
23  24  8
24  25  8
25  26  8
7  23  8
7  26  8

$$$$