646706
  -OEChem-05102419222D

 37 39  0     0  0  0  0  0  0999 V2000
    4.5981   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    2.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAyBmAAwxoBAAgCQBiRCQACiAAAgIAAIiAAGTIgIpiKCkZOAcABkwBEI2A+QwPAO6AACQAASAADQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-8-(4-hydroxyphenyl)tetralin-5,7-dicarbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-8-(4-hydroxyphenyl)tetralin-5,7-dicarbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O/c19-9-15-13-3-1-2-4-14(13)17(16(10-20)18(15)21)11-5-7-12(22)8-6-11/h5-8,22H,1-4,21H2

> <PUBCHEM_IUPAC_INCHIKEY>
QSNQOVVRCSWLNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
289.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
289.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(C(=C2C3=CC=C(C=C3)O)C#N)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(C(=C2C3=CC=C(C=C3)O)C#N)N)C#N

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.121512110

> <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  12  8
11  13  8
12  14  8
13  14  8
15  16  8
15  17  8
16  20  8
17  21  8
20  22  8
21  22  8
5  10  8
5  11  8

$$$$