6604918
  -OEChem-04242419292D

 38 40  0     0  0  0  0  0  0999 V2000
    8.1301    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgIAAAAADArBHiQzsJMIEACoAyZidACCgCkhByAJmCA4ZpiIIOLBm5GEIAhohwLIyCcQgMAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-chlorophenyl)-1,7-diethyl-2-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNHXYNNKDDXKNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
313.0981898

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
313.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.0981898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
13  17  8
13  18  8
17  20  8
18  21  8
20  22  8
21  22  8
3  12  8
3  6  8
4  10  8
4  6  8
5  12  8
5  8  8
6  7  8
7  11  8
7  8  8

$$$$