60395361
  -OEChem-05221313072D

 59 60  0     0  0  0  0  0  0999 V2000
    7.1962   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    3.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632    3.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    3.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    5.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    4.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    4.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    5.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    5.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208    5.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -6.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 46  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60395361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAQAAAADATBmAYyBoPABACIAiFSEACCCAAgIAAIiIAOiMgNJyKE8RqEMCIl1hWKqYeQ4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[3-(1-azepanyl)propyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32N2O4/c1-25-18-15-17(16-19(26-2)21(18)27-3)9-10-20(24)22-11-8-14-23-12-6-4-5-7-13-23/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,24)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
RTKIRFQUQVGBTJ-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
376.236208

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.48978

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCN2CCCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCCN2CCCCCC2

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.236208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$