1747
  -OEChem-10101305022D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660    1.7015    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAABAAgAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHAQwAAAADACDWAAxAcBAAAikAiJiIACDAICgCBBIiBggBJgIIKKgkRGAIABggAAoiAcQgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-iodobenzothiophene-2-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-iodo-1-benzothiophene-2-carboximidamide

> <PUBCHEM_IUPAC_NAME>
4-iodo-1-benzothiophene-2-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-iodanyl-1-benzothiophene-2-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-iodobenzothiophene-2-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
YERQOXAYAFWFEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
301.937467

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.13475

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.937467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
11  12  8
2  6  8
2  8  8
5  6  8
5  7  8
5  9  8
6  10  8
7  8  8
9  11  8

$$$$