70655716
  -OEChem-04262417132D

 42 43  0     1  0  0  0  0  0999 V2000
    5.1041    0.3733    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    2.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    7.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296    2.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0636    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    2.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    3.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    0.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    7.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    7.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
 16  6  1  1  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 37  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70655716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAEAAAAAAAAAAAAABgAWAAAAAsAAAAAAAAAAAB4AAAHABQAAABPSjBFwQ/kJbJkACgATZnZACCgC2xEqQJ2aA4dLiIaKLA2MGUJAhokALIyDYQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)pyrimidin-2-yl]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)-2-pyrimidinyl]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;(1<I>S</I>)-1-[4-(5-bromo-2-cyclobutyl-1<I>H</I>-imidazol-4-yl)pyrimidin-2-yl]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
azane;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)pyrimidin-2-yl]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;(1S)-1-[4-(5-bromanyl-2-cyclobutyl-1H-imidazol-4-yl)pyrimidin-2-yl]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;[(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)pyrimidin-2-yl]propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18BrN5.H3N/c1-2-9(16)14-17-7-6-10(18-14)11-12(15)20-13(19-11)8-4-3-5-8;/h6-9H,2-5,16H2,1H3,(H,19,20);1H3/t9-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
STHAIJXBDPIXDM-FVGYRXGTSA-N

> <PUBCHEM_EXACT_MASS>
352.10111

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21BrN6

> <PUBCHEM_MOLECULAR_WEIGHT>
353.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=NC=CC(=N1)C2=C(NC(=N2)C3CCC3)Br)N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C1=NC=CC(=N1)C2=C(NC(=N2)C3CCC3)Br)N.N

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.10111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
15  19  8
19  20  8
2  12  8
2  14  8
3  12  8
3  13  8
4  15  8
4  17  8
5  17  8
5  20  8
16  6  5

$$$$