56846684
  -OEChem-05142406452D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0000   -3.5668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIACAAADA7BniQ+xvMIEgCgAzRnRACCgCAxJyAI2CA+7pgJJuLD09OEdAlkwBHJ2AeQ0LIOJAABAAICQABIAAIABASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O2/c1-21(9-7-12-2-5-17(22)18(23)10-12)16-6-8-20-15-11-13(19)3-4-14(15)16/h2-6,8,10-11,22-23H,7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YALQYUMTGIIOHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
328.0978555

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC(=CC3=NC=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC(=CC3=NC=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.0978555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
10  16  8
12  18  8
13  17  8
14  19  8
15  20  8
16  21  8
18  22  8
19  23  8
20  22  8
21  23  8
5  12  8
5  17  8
8  13  8
8  9  8
9  12  8
9  15  8

$$$$