56840762
  -OEChem-04242419222D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000   -3.9118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    3.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  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  2  0  0  0  0
  5 19  1  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQCAAADA7BniQ8xvLIEgCgAzRnRACCgCAxJyAI2KA+7pgJJuLD09OEdAlk0BHJ2AeQ0LIOJAABAAICQABIAAIABASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(7-chloro-4-quinolyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(7-chloro-4-quinolinyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(7-chloro-4-quinolyl)amino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClN2O2/c18-12-2-3-13-14(6-8-20-15(13)10-12)19-7-5-11-1-4-16(21)17(22)9-11/h1-4,6,8-10,21-22H,5,7H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DWSNZLLFABJSRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
314.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.0822054

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$