43731550
  -OEChem-05122414092D

 37 39  0     0  0  0  0  0  0999 V2000
    4.5981    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -3.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43731550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ+xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2Aew0NIOKAADAAQCQABQAAYACASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8-methyl-5-quinolyl)amino]methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8-methyl-5-quinolinyl)amino]methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8-methyl-5-quinolyl)amino]methyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-11-4-6-14(13-3-2-8-18-17(11)13)19-10-12-5-7-15(20)16(21)9-12/h2-9,19-21H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWZQSCLAWALKRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
280.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C(C=C1)NCC3=CC(=C(C=C3)O)O)C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C(C=C1)NCC3=CC(=C(C=C3)O)O)C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
11  15  8
11  16  8
13  17  8
15  18  8
16  20  8
17  19  8
18  21  8
20  21  8
4  19  8
4  7  8
5  10  8
5  6  8
6  13  8
6  7  8
7  9  8
9  12  8

$$$$