57049403
  -OEChem-05082401032D

 46 48  0     1  0  0  0  0  0999 V2000
    6.8950    1.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    4.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8010    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    3.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    1.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    4.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    4.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  7  4  1  1  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
 14  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57049403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQAAAADCzhmAYwBoLABACIAiFSEACCCAAkIAAIiIGMDMgMZjaEtTuWOWjm9hGIqYeYyeCeAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-amino-N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]chromane-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-2H-1-benzopyran-8-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-amino-<I>N</I>-[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-2<I>H</I>-chromene-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-azanyl-N-[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-amino-N-[(1S)-2-amino-1-benzyl-2-keto-ethyl]chroman-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O3/c20-15-9-10-25-17-13(15)7-4-8-14(17)19(24)22-16(18(21)23)11-12-5-2-1-3-6-12/h1-8,15-16H,9-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDOOTKSHJBIFES-HOTGVXAUSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
339.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C1N)C=CC=C2C(=O)NC(CC3=CC=CC=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C([C@H]1N)C=CC=C2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  17  8
13  18  8
17  18  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  4  5
14  5  5
9  10  8
9  13  8

$$$$