1747
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 20 21  0     0  0  0  0  0  0999 V2000
    3.5386   -2.5628   -0.0450 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.7557    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    4.2968    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    3.0247   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -0.4542   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.6017   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8292   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.8489   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -0.9282    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.7290   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.2766   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    3.0758   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4309   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -0.5814    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -3.7904   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -2.9863    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    5.1172    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    4.3348    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    3.8451   -0.0199 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

$$$$