62137350
  -OEChem-05102413052D

 30 32  0     0  0  0  0  0  0999 V2000
    4.6783    1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -3.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -1.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -4.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -3.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62137350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAFgB/gAAHAAYAAAACAjBFwQt8L9MEACiARZnZACQhC0RkqARUCAodBCASIBASUAUhAgIGALAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
9-[2-(4-amino-1-pyrazolyl)ethyl]-6-purinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine

> <PUBCHEM_IUPAC_NAME>
9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[2-(4-azanylpyrazol-1-yl)ethyl]purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(2-adenin-9-ylethyl)pyrazol-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N8/c11-7-3-16-18(4-7)2-1-17-6-15-8-9(12)13-5-14-10(8)17/h3-6H,1-2,11H2,(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
DJGPCYYQNBATAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
244.11849242

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N8

> <PUBCHEM_MOLECULAR_WEIGHT>
244.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.11849242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  11  8
1  13  8
11  12  8
12  15  8
14  16  8
16  17  8
2  14  8
2  4  8
3  12  8
3  13  8
4  17  8
5  11  8
5  18  8
6  15  8
6  18  8

$$$$