70368057
  -OEChem-05112422262D

 43 45  0     0  0  0  0  0  0999 V2000
    2.8680   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70368057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+bJgMJuLE8duENChk0BHI6AewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-N-benzyl-6-methoxy-quinolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-4-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-quinolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-allyl-6-methoxy-4-quinolyl)-benzyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O/c1-3-7-16-12-20(21-14-15-8-5-4-6-9-15)18-13-17(23-2)10-11-19(18)22-16/h3-6,8-13H,1,7,14H2,2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
AHOOVRAPXBWZQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
304.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
34.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.157563266

> <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
11  15  8
12  16  8
12  17  8
14  15  8
16  19  8
17  20  8
19  21  8
20  21  8
3  6  8
3  8  8
4  5  8
4  7  8
5  10  8
5  6  8
6  11  8
7  8  8

$$$$