60584189
  -OEChem-04262411522D

 54 56  0     0  0  0  0  0  0999 V2000
    3.7320    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    3.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    3.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    4.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    4.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    3.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60584189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADQTBmAYyBoMABACIAiFSEACCCAAkIAAIiAEOjMgNJzKEtRuEMSplxhWKqYe6/B7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(cyclobutylmethyl)-3,4,5-trimethoxy-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-(cyclobutylmethyl)-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyclobutylmethyl)-3,4,5-trimethoxy-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO4/c1-25-19-12-18(13-20(26-2)21(19)27-3)22(24)23(15-17-10-7-11-17)14-16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZZFBCOCJDMGQKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
369.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N(CC2CCC2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N(CC2CCC2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.19400834

> <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>
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>
13  15  8
13  16  8
14  17  8
14  18  8
15  21  8
16  22  8
17  20  8
18  19  8
19  23  8
20  23  8
21  24  8
22  24  8

$$$$