70111216
  -OEChem-05072408072D

 40 41  0     0  0  0  0  0  0999 V2000
    7.5319    5.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    5.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    5.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    4.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    6.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    5.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   10.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   10.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70111216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2AeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2.H2O/c20-16-6-5-12(11-17(16)21)7-9-18-15-8-10-19-14-4-2-1-3-13(14)15;/h1-6,8,10-11,20-21H,7,9H2,(H,18,19);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
VGMKMFUREGPNCD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
298.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.34

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  15  8
11  17  8
12  16  8
13  18  8
14  19  8
15  21  8
16  20  8
17  22  8
18  20  8
21  22  8
5  11  8
5  19  8
8  10  8
8  14  8
9  12  8
9  13  8

$$$$