70405101
  -OEChem-05241323402D

 58 58  0     0  0  0  0  0  0999 V2000
    5.2677    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    2.5174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    8.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    6.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   13.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    8.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    9.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9972    6.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    7.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    7.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    9.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    9.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    8.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   10.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   11.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    8.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    5.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    5.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454    9.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230    9.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    9.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    6.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    7.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893    7.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   14.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   14.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    2.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  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 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
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 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
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 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQCAAADAzBngYz9vNIFACgAyZiZACCiCkhIiAJmCA+7JiNZuLE+duUNCpu0BvK6Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-(4-phenyl-1-piperazinyl)-4-quinolinamine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6,7-dimethoxy-2-(4-phenylpiperazino)-4-quinolyl]amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O2.2ClH.H2O/c1-26-19-12-16-17(22)13-21(23-18(16)14-20(19)27-2)25-10-8-24(9-11-25)15-6-4-3-5-7-15;;;/h3-7,12-14H,8-11H2,1-2H3,(H2,22,23);2*1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
OLZAXBBHGHGVTQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
454.153846

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.37802

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
64.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.153846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
15  17  8
15  18  8
16  20  8
17  23  8
18  24  8
19  21  8
19  22  8
20  21  8
21  25  8
22  27  8
23  26  8
24  26  8
25  28  8
27  28  8
8  14  8
8  19  8

$$$$