52914819
  -OEChem-05112400512D

 58 62  0     0  0  0  0  0  0999 V2000
    4.6660   -2.5121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    3.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494    5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 18  1  0  0  0  0
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 29 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52914819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAABgAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADQ7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9vUNCpuwBvK6Cew0BMOIEABAgACQBBAgAIEAASAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-chlorophenyl)-1-piperazinyl]-2-cyclobutyl-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxyquinazoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27ClN4O2/c1-30-21-14-17-19(15-22(21)31-2)26-23(16-6-5-7-16)27-24(17)29-12-10-28(11-13-29)20-9-4-3-8-18(20)25/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GCVVIGBCICNSIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
438.1822538

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.1822538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15  18  8
18  19  8
18  21  8
19  22  8
20  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  15  8
7  12  8
7  19  8

$$$$