70655910
  -OEChem-05132411332D

 39 40  0     1  0  0  0  0  0999 V2000
    4.7478    0.3733    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    2.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    7.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    2.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7073    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    2.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251    7.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    7.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 20  1  0  0  0  0
 15  6  1  1  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70655910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAEAAAAAAAAAAAGAAAAWAAAAAsAAAAAAAAAAAB4AAAHABQAAABPSjBFwQ/kJbJkACgATZnZACCgC2xEqQJ2aA4dLiIaKLA2MGUJAhokALIyDYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16BrN5.H3N/c1-2-8(15)13-16-6-5-9(17-13)10-11(14)19-12(18-10)7-3-4-7;/h5-8H,2-4,15H2,1H3,(H,18,19);1H3/t8-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQIGRYXTYSYCBB-QRPNPIFTSA-N

> <PUBCHEM_EXACT_MASS>
338.08546

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19BrN6

> <PUBCHEM_MOLECULAR_WEIGHT>
339.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=NC=CC(=N1)C2=C(NC(=N2)C3CC3)Br)N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C1=NC=CC(=N1)C2=C(NC(=N2)C3CC3)Br)N.N

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.08546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  13  8
14  18  8
18  20  8
2  11  8
2  13  8
3  11  8
3  12  8
4  14  8
4  16  8
5  16  8
5  20  8
15  6  5

$$$$