28445139
  -OEChem-04232406342D

 34 36  0     0  0  0  0  0  0999 V2000
    4.5981    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -3.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  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 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28445139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2Aew0JIOIAABAAQCQABAAAIACASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(5-quinolylamino)methyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O2/c19-15-7-6-11(9-16(15)20)10-18-14-5-1-4-13-12(14)3-2-8-17-13/h1-9,18-20H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
LUVWVBDBXGZVIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
266.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC=N2)C(=C1)NCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC=N2)C(=C1)NCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
11  16  8
12  19  8
13  17  8
14  15  8
16  18  8
17  18  8
19  20  8
4  20  8
4  9  8
5  10  8
5  7  8
7  12  8
7  9  8
8  11  8
8  13  8
9  14  8

$$$$