5152762
  -OEChem-06202408562D

 42 42  0     0  0  0  0  0  0999 V2000
    4.5981    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5152762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAACAvBgEQDAAPAAACIAAVQUACAAAAAAAAAAACIAEDAQAAAgCBUAAAIByKAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-amino-2,4-dioxo-1-propyl-pyrimidin-5-yl)-N-butyl-2-chloro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-amino-2,4-dioxo-1-propyl-5-pyrimidinyl)-N-butyl-2-chloroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-<I>N</I>-butyl-2-chloroacetamide

> <PUBCHEM_IUPAC_NAME>
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-chloroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-azanyl-2,4-bis(oxidanylidene)-1-propyl-pyrimidin-5-yl]-N-butyl-2-chloranyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-amino-2,4-diketo-1-propyl-pyrimidin-5-yl)-N-butyl-2-chloro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21ClN4O3/c1-3-5-7-17(9(19)8-14)10-11(15)18(6-4-2)13(21)16-12(10)20/h3-8,15H2,1-2H3,(H,16,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GGLVBFJXJFVEQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
316.1302182

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C1=C(N(C(=O)NC1=O)CCC)N)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C1=C(N(C(=O)NC1=O)CCC)N)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.1302182

> <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  12  8
10  16  8
6  12  8
6  17  8
7  16  8
7  17  8

$$$$
