5489013
  -OEChem-09272320522D

 46 47  0     1  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  5  4  1  1  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  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
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5489013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLABgCIAqBSAAACCAAkIAAIiIEOCMgONjqEtRuEcSAk0BGYuYeayLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-(3-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(1<I>R</I>,2<I>S</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxyphenyl)-3-[[(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-(3-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDYUVHBMFVMBAF-LIRRHRJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
313.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
11  15  8
12  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
5  4  5
9  11  8
9  12  8

$$$$