67607275
  -OEChem-05082422002D

 28 30  0     0  0  0  0  0  0999 V2000
    4.9889   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    0.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    2.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    3.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    2.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67607275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAFgB/gAAHAAYAAAACAjBFwQt8L5IEACgARZnZACQhC0xEqAVUKA4dBiAaIBAyUEUBAgIGAJAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-purin-9-ylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(9-purinyl)-4-imidazolyl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-purin-9-ylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(1-purin-9-ylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-purin-9-ylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-purin-9-ylimidazol-4-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N7/c11-2-1-8-4-16(6-14-8)17-7-15-9-3-12-5-13-10(9)17/h3-7H,1-2,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
GVQYDUVJYLSXRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
229.10759338

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N7

> <PUBCHEM_MOLECULAR_WEIGHT>
229.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N(C=N2)N3C=C(N=C3)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N(C=N2)N3C=C(N=C3)CCN

> <PUBCHEM_CACTVS_TPSA>
87.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.10759338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1  10  8
1  12  8
11  13  8
13  16  8
2  11  8
2  15  8
3  12  8
3  8  8
4  13  8
4  15  8
5  11  8
5  17  8
7  16  8
7  17  8
8  10  8

$$$$