56840757
  -OEChem-05092420502D

 43 45  0     1  0  0  0  0  0999 V2000
    4.6660    3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6377    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -4.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 42  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQ+xvMIEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLC0dOEdAlkwBHJ2AeQwLAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[methyl(4-quinolyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[methyl(4-quinolinyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[methyl(4-quinolyl)amino]propyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-21(12-4-5-14-8-9-18(22)19(23)13-14)17-10-11-20-16-7-3-2-6-15(16)17/h2-3,6-11,13,22-23H,4-5,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DZTYEICGTLKMNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCC1=CC(=C(C=C1)O)O)C2=CC=NC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCC1=CC(=C(C=C1)O)O)C2=CC=NC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152477885

> <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  12  8
10  16  8
12  18  8
13  17  8
14  19  8
15  20  8
16  21  8
18  23  8
19  22  8
20  22  8
21  23  8
4  12  8
4  17  8
8  10  8
8  13  8
9  14  8
9  15  8

$$$$