56840763
  -OEChem-04192412362D

 43 45  0     0  0  0  0  0  0999 V2000
    7.2641    3.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADgzBngQ+xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2AeQ0PIPoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1,1-dimethyl-2-(4-quinolylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-methyl-1-(4-quinolinylamino)propan-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1,1-dimethyl-2-(4-quinolylamino)ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-19(2,13-7-8-17(22)18(23)11-13)12-21-16-9-10-20-15-6-4-3-5-14(15)16/h3-11,22-23H,12H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VFFLDKHXEJEAQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CNC1=CC=NC2=CC=CC=C21)C3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CNC1=CC=NC2=CC=CC=C21)C3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
11  15  8
12  13  8
12  17  8
13  18  8
13  19  8
14  16  8
15  16  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8
4  18  8
4  20  8
7  10  8
7  11  8

$$$$