5537
  -OEChem-05112414412D

 57 60  0     0  0  0  0  0  0999 V2000
    5.5099   -3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103    1.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -2.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568   -2.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -2.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676   -0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -1.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520   -0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101    0.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126    2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363    2.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    3.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    4.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgAAAAAADAzBmAYzxoMABACoAiZidACCCAEgIgABiAAezJiNJiKEsZuEMCpsxhOK6Aew0PIOqAADAAASQABQAAYAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_NAME>
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mesitylimino-9,10-dimethoxy-3-methyl-6,7-dihydropyrimid[6,1-a]isoquinolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCMSJVMUSBZUCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
405.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
11  16  8
13  15  8
14  17  8
16  18  8
17  18  8
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8
4  12  8
4  9  8
5  12  8
5  15  8
9  13  8

$$$$