4193144
  -OEChem-05221320212D

 59 64  0     0  0  0  0  0  0999 V2000
    2.7370    5.2874    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -5.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    3.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7332    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7332    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    4.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    4.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -1.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -0.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -2.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    4.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -5.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -5.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689    3.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    5.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    3.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    5.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  2  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4193144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAASAAAAA8eMECAAAAAEix9AAAHgBAAAABrAzBngcwzvMIFACoAyVyVACCiCAlIiQImCE+7PgdZvLEtZu0MSpkxhHO65e82NKOogABAAACQABEAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(4-bromophenyl)-4-quinolyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(4-bromophenyl)-4-quinolinyl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(4-bromophenyl)quinolin-4-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(4-bromophenyl)quinolin-4-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-bromophenyl)-4-quinolyl]-(4-piperonylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24BrN3O3/c29-21-8-6-20(7-9-21)25-16-23(22-3-1-2-4-24(22)30-25)28(33)32-13-11-31(12-14-32)17-19-5-10-26-27(15-19)35-18-34-26/h1-10,15-16H,11-14,17-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
FZQGXWQAKPBEGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
529.100104

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
530.41246

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=C(C=C6)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=C(C=C6)Br

> <PUBCHEM_CACTVS_TPSA>
54.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.100104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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
14  17  8
15  18  8
15  19  8
16  20  8
17  22  8
18  23  8
18  25  8
19  24  8
20  21  8
21  22  8
23  26  8
25  29  8
26  30  8
28  31  8
28  32  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8
7  23  8
7  24  8

$$$$