70357224
  -OEChem-04232406002D

 44 46  0     0  0  0  0  0  0999 V2000
    2.3290    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   10.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   10.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   11.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    8.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   11.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    8.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    9.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   11.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    8.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   11.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   12.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   11.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 23  1  0  0  0  0
  2 44  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  2  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHgAQCAAADAzBngQ8xvJIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2AeQ0PAOKAADAAQCQABQAAYACASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzene-1,2-diol;1,7-phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)pyrocatechol;1,7-phenanthroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8N2.C8H11NO2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;9-4-3-6-1-2-7(10)8(11)5-6/h1-8H;1-2,5,10-11H,3-4,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
YQQFPGXBHAGXPV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
333.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
11  17  8
11  18  8
12  13  8
15  21  8
16  22  8
17  19  8
18  20  8
19  23  8
20  23  8
21  25  8
22  24  8
3  24  8
3  7  8
4  10  8
4  25  8
6  10  8
6  15  8
6  7  8
7  8  8
8  12  8
8  16  8

$$$$