69172538
  -OEChem-05062414542D

 50 53  0     0  0  0  0  0  0999 V2000
    9.0683   -2.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    2.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    1.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -2.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4523    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    0.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1840    1.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -2.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -4.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    2.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -4.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    4.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    4.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    1.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7225    2.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 42  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  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>
69172538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHgIQAAAADA6hniIz9vZIFACgAyZiZACCiCkhJ6AJmCA27piNLuLF+9uGPCruwBvK6Cew0PMOIEABIgACQABAgAJEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-yl]amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
JCZHBZAJSLSSLV-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(=CC=C4)Cl)OC

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

$$$$