17874791
  -OEChem-05062414552D

 37 39  0     0  0  0  0  0  0999 V2000
    7.2641    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17874791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2Aew0LIOAAABAAAKQAAAAAIAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(4-quinolylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-quinolinylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(4-quinolylamino)ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c20-16-7-3-4-12(17(16)21)8-10-18-15-9-11-19-14-6-2-1-5-13(14)15/h1-7,9,11,20-21H,8,10H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ILQBRTBSMSYFMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
280.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)NCCC3=C(C(=CC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)NCCC3=C(C(=CC=C3)O)O

> <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  16  8
11  15  8
12  17  8
13  18  8
14  20  8
15  19  8
16  21  8
17  19  8
20  21  8
4  10  8
4  18  8
7  11  8
7  12  8
8  13  8
8  9  8
9  10  8
9  14  8

$$$$