58367772
  -OEChem-05052413122D

 30 32  0     0  0  0  0  0  0999 V2000
    4.6318   -2.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58367772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgIQAAAADA7BngQ90LdMGACoA/R/ZACCgCk3AqAJ2CG4ZtjIKPrB3fGEJQhogALIyScYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxo-acetyl chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-amino-5-pyrimidinyl)-3-indolizinyl]-2-oxoacetyl chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl chloride

> <PUBCHEM_IUPAC_NAME>
2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-azanylpyrimidin-5-yl)indolizin-3-yl]-2-oxidanylidene-ethanoyl chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-keto-acetyl chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9ClN4O2/c15-13(21)12(20)11-10(8-6-17-14(16)18-7-8)5-9-3-1-2-4-19(9)11/h1-7H,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IEQYUZHKERZBDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
300.0414032

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)N

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.0414032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
10  14  8
12  18  8
12  19  8
13  16  8
14  17  8
16  17  8
4  10  8
4  13  8
4  9  8
5  18  8
5  21  8
6  19  8
6  21  8
8  11  8
8  9  8

$$$$