69172505
  -OEChem-05052401152D

 50 53  0     0  0  0  0  0  0999 V2000
    8.0683   -4.2650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4523    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    0.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1840    1.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -1.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -3.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    3.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    4.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    4.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    2.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7225    3.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764    3.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69172505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHgIQAAAADA6hniIz9vZIFACgAyZiZACCiCkhJ6AJmCA27piNLuLF+9uGPCruwBvK6Cew0PMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClN5O3/c1-28-7-8-30-16-10-14-13(9-15(16)29-2)19-17(20(23)27-21(24)26-19)18(25-14)11-3-5-12(22)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H4,23,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XEGVKAMLSOVOAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
425.1254672

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=C(C=C2C(=C1)N=C(C3=C2N=C(N=C3N)N)C4=CC=C(C=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=C(C=C2C(=C1)N=C(C3=C2N=C(N=C3N)N)C4=CC=C(C=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.1254672

> <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  12  8
10  13  8
10  15  8
11  12  8
11  14  8
11  20  8
13  16  8
15  18  8
16  17  8
17  18  8
19  22  8
19  23  8
22  25  8
23  26  8
25  27  8
26  27  8
5  13  8
5  14  8
6  12  8
6  21  8
7  20  8
7  21  8

$$$$