22692818
  -OEChem-05102419082D

 52 55  0     0  0  0  0  0  0999 V2000
    8.1282    3.5413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1951   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -4.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -4.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -5.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -2.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -3.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  8 24  2  0  0  0  0
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  9 31  1  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 23 26  2  0  0  0  0
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 29 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22692818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClN4O3/c1-27-17-7-5-4-6-16(17)25-8-10-26(11-9-25)20-14-12-18(28-2)19(29-3)13-15(14)23-21(22)24-20/h4-7,12-13H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LFOQLGVFUPBYQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
414.1458683

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.1458683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  15  8
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  25  8
22  26  8
23  26  8
7  13  8
7  24  8
8  18  8
8  24  8

$$$$