1870014
  -OEChem-05052403032D

 69 73  0     0  0  0  0  0  0999 V2000
    4.6660   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    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
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    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
    5.5320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    3.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    4.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    4.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    4.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    3.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 35  1  0  0  0  0
  3 26  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
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 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
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 23 26  2  0  0  0  0
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 27 29  2  0  0  0  0
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 29 53  1  0  0  0  0
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 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
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 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1870014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIAAAAADA7hnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uWPCruwBvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(3-chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(3-chlorophenyl)piperazino]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H31ClN4O4/c1-5-38-27-18-23-22(17-26(27)37-4)29(32-28(31-23)19-9-10-24(35-2)25(15-19)36-3)34-13-11-33(12-14-34)21-8-6-7-20(30)16-21/h6-10,15-18H,5,11-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZUNKCHVQMNZRCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
534.2033832

> <PUBCHEM_MOLECULAR_FORMULA>
C29H31ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC(=C(C=C5)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC(=C(C=C5)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.2033832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
14  16  8
15  18  8
15  19  8
16  17  8
16  20  8
17  22  8
18  24  8
19  25  8
20  23  8
22  26  8
23  26  8
24  28  8
25  28  8
27  29  8
27  30  8
29  31  8
30  32  8
31  34  8
32  34  8
8  14  8
8  21  8
9  17  8
9  21  8

$$$$