2249
  -OEChem-05302104142D

 41 41  0     1  0  0  0  0  0999 V2000
    5.4641   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLABgCIAiFSEAACCAAgIAAIiIEOCIgPNjKEtRuGOCCm0BGbqAeYyICOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
METKIMKYRPQLGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
266.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
266.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
84.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  16  8
15  17  8
7  2  3

$$$$
