58449199
  -OEChem-04192400312D

 45 48  0     0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -4.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  2  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58449199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHgAQAAAADAzBngQ98LfMGACoA7Z3ZACCgCk3EqAJ2KG4dNiIaPLA3fGUJQhokALIyaccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[[(2-amino-3-pyridyl)amino]methyl]-4-pyridyl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-pyrrolo[1,2-c]pyrimidinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[[(2-aminopyridin-3-yl)amino]methyl]pyridin-4-yl]-1-pyrrolo[1,2-c]pyrimidin-3-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-[2-[[(2-aminopyridin-3-yl)amino]methyl]pyridin-4-yl]-1-pyrrolo[1,2-c]pyrimidin-3-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[(2-azanylpyridin-3-yl)amino]methyl]pyridin-4-yl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[[(2-amino-3-pyridyl)amino]methyl]-4-pyridyl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N6O/c21-20-17(4-1-6-23-20)24-12-15-9-14(5-7-22-15)10-19(27)18-11-16-3-2-8-26(16)13-25-18/h1-9,11,13,24H,10,12H2,(H2,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JJLMQMLFJOOZLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
358.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(N=C1)N)NCC2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(N=C1)N)NCC2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.15420922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  16  8
10  18  8
11  14  8
12  16  8
17  23  8
18  21  8
19  21  8
2  10  8
2  19  8
2  20  8
22  24  8
22  25  8
25  26  8
26  27  8
4  12  8
4  20  8
5  11  8
5  23  8
6  24  8
6  27  8
9  14  8
9  17  8

$$$$