70473092
  -OEChem-05062408372D

 56 57  0     1  0  0  0  0  0999 V2000
    7.5000   -0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  2  0  0  0  0
  4 13  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 23  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70473092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADijBngQ+wJNIEACoAzV3VACCgCAxAiAI2CE4ZJgIIPrA1ZGEIAhgkADIyAcciMCPiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminophenyl)-4-(diisopropylamino)-2-(2-pyridyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-(2-pyridinyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-aminophenyl)-4-(diisopropylamino)-2-(2-pyridyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N4O/c1-15(2)25(16(3)4)14-12-21(20(23)26,19-7-5-6-13-24-19)17-8-10-18(22)11-9-17/h5-11,13,15-16H,12,14,22H2,1-4H3,(H2,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NAEIWMRFPPKRJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
354.24196159

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(CCC(C1=CC=C(C=C1)N)(C2=CC=CC=N2)C(=O)N)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(CCC(C1=CC=C(C=C1)N)(C2=CC=CC=N2)C(=O)N)C(C)C

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.24196159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
11  19  8
12  20  8
18  21  8
19  22  8
20  24  8
21  23  8
22  23  8
24  26  8
25  26  8
3  12  8
3  25  8
6  7  3

$$$$