1215982
  -OEChem-06191307142D

 38 41  0     0  0  0  0  0  0999 V2000
   11.8779   -2.4971    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1215982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAgAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgQwAAAADAyD3gAyxbLIFEisA6VyVAKD+KBlKjhImD32bNgOJrLktb+HOSjk1BH46YeYl4IOgAAAQAASAQAAAACAACQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-5-iodo-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-iodo-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-iodofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-5-iodanyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-5-iodo-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13IN2O2S/c1-11-12(19-22-14-6-2-3-8-16(14)25-19)5-4-7-13(11)21-18(23)15-9-10-17(20)24-15/h2-10H,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GRRUTPQPWTVPGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
459.974247

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13IN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.28819

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(O2)I)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(O2)I)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.974247

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  16  8
14  15  8
14  17  8
15  18  8
17  20  8
18  21  8
2  10  8
2  14  8
20  21  8
22  23  8
23  24  8
24  25  8
3  22  8
3  25  8
6  10  8
6  15  8
7  11  8
7  8  8
8  9  8
9  12  8

$$$$