24879251
  -OEChem-05032423252D

 40 41  0     0  0  0  0  0  0999 V2000
   10.6766   -1.3019    0.0000 I  -2  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  ISO  1   1 125
M  END
> <PUBCHEM_COMPOUND_CID>
24879251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAgAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACx+AAAHgAwAAAADAjDngQ+wPPIEACoAzV3VACCgCA3AiAI2KG4ZNgIYPLA1fGUJQhglgDIyYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-8-(<SUP>125</SUP>I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19IN4O/c1-3-20(4-2)8-7-18-15(21)13-6-5-11-9-17-10-12(16)14(11)19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)/i16-2

> <PUBCHEM_IUPAC_INCHIKEY>
BJKQGBVMTWWCOA-RFLHHMENSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
396.06052

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19IN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
396.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=NC2=C(C=NC=C2C=C1)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=NC2=C(C=NC=C2C=C1)[125I]

> <PUBCHEM_CACTVS_TPSA>
58.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.06052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
15  16  8
15  18  8
15  20  8
16  19  8
17  18  8
19  21  8
5  14  8
5  16  8
6  20  8
6  21  8

$$$$