11214940
  -OEChem-09272320522D

 70 74  0     1  0  0  0  0  0999 V2000
   10.7282    6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -4.7500    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    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
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  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
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 10 40  1  0  0  0  0
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 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  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 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
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 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 23 29  2  0  0  0  0
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 33 36  1  0  0  0  0
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 34 37  1  0  0  0  0
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 36 68  1  0  0  0  0
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 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11214940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
871

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgIAAAAADC7hmCYzxoMABACoAidydAKCCAElJwAJiAF/bsgOZjrF/5+XOajkxhHY6ceYyACOACAAAAACEAAAQAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazino]ethyl]-3-o-phenetyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BKQFRNYHFIQEKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
546.2033832

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
547.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.2033832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
18  22  8
19  23  8
19  25  8
21  22  8
21  24  8
22  26  8
23  29  8
24  27  8
25  30  8
26  28  8
27  28  8
29  31  8
30  31  8
32  34  8
32  35  8
34  37  8
35  38  8
37  39  8
38  39  8
8  15  8
8  18  8
9  15  8
9  21  8

$$$$