56846691
  -OEChem-04262409522D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981    3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAACAAADQzBngQ8xvMIEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLC0dOEdAlkwBHJ2AeQwPAOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-quinolyl)-4-piperidyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(4-quinolinyl)-4-piperidinyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-quinolyl)-4-piperidyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2/c23-19-6-5-15(13-20(19)24)14-8-11-22(12-9-14)18-7-10-21-17-4-2-1-3-16(17)18/h1-7,10,13-14,23-24H,8-9,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
DELSIAQBXMLIQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
320.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  12  8
10  13  8
11  14  8
11  15  8
12  17  8
13  18  8
14  16  8
14  19  8
15  21  8
16  22  8
17  20  8
18  20  8
19  23  8
22  24  8
23  24  8
4  16  8
4  21  8

$$$$