70543983
  -OEChem-05122420332D

 45 46  0     1  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70543983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADQjBngQ+gJJIEACoAzV3VACCgCAxAiAI2KE4ZJgIIHrA1ZGEIAhgkADIyAcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(2-aminoethyl)-4-isopropyl-2-pyridyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(2-aminoethyl)-4-propan-2-yl-2-pyridinyl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(2-aminoethyl)-4-propan-2-ylpyridin-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(2-aminoethyl)-4-propan-2-ylpyridin-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(2-azanylethyl)-4-propan-2-yl-pyridin-2-yl]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(2-aminoethyl)-4-isopropyl-2-pyridyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O/c1-12(2)14-9-11-21-17(15(14)8-10-19)16(18(20)22)13-6-4-3-5-7-13/h3-7,9,11-12,16H,8,10,19H2,1-2H3,(H2,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YOHAOZKPNUTCOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
297.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
297.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=NC=C1)C(C2=CC=CC=C2)C(=O)N)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=NC=C1)C(C2=CC=CC=C2)C(=O)N)CCN

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
12  18  8
12  19  8
18  20  8
19  21  8
2  16  8
2  8  8
20  22  8
21  22  8
5  6  8
5  8  8
6  11  8
9  17  3

$$$$