56840756
  -OEChem-05042411222D

 43 45  0     1  0  0  0  0  0999 V2000
    8.9962    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -4.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQyxvMIEgCgAyRiRACCgCAhIiAImCA+7JgJJuLC0dOEdAlkwBHJ2AeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[methyl-(2-methyl-4-quinolyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[methyl-(2-methyl-4-quinolinyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[methyl-(2-methyl-4-quinolyl)amino]ethyl]pyrocatechol

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

> <PUBCHEM_IUPAC_INCHIKEY>
HKBDCDOXWOAXPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
56.6

> <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  13  8
12  17  8
14  18  8
15  21  8
16  22  8
17  19  8
18  19  8
21  23  8
22  23  8
4  12  8
4  13  8
6  10  8
6  8  8
8  12  8
8  14  8
9  15  8
9  16  8

$$$$