56972174
  -OEChem-05102418102D

 68 70  0     1  0  0  0  0  0999 V2000
    6.0991    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   12.1200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.9292   13.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7331    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   14.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   10.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   11.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   10.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072   13.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   12.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   12.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   11.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982   12.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   14.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982   13.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 68  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 58  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  2  0  0  0  0
  9  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  2  0  0  0  0
 14 44  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 60  1  0  0  0  0
 32 35  1  0  0  0  0
 32 61  1  0  0  0  0
 33 36  2  0  0  0  0
 33 62  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56972174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgAQCAAADCzhmgY//pPIFgCoArb3bACCiCk1IiAJ2KG+bNiOJvrEvbuHeajs0BPY6eeYyOCOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXNKIKXTGRMLEY-YCBFMBTMSA-N

> <PUBCHEM_EXACT_MASS>
531.1924841

> <PUBCHEM_MOLECULAR_FORMULA>
C30H30ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
532.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.Cl

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.1924841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  16  8
12  20  8
13  18  8
14  19  8
16  23  8
17  18  8
17  19  8
20  25  8
23  26  8
25  26  8
27  30  8
27  31  8
28  32  8
30  33  8
31  34  8
32  35  8
33  36  8
34  36  8
35  38  8
37  38  8
9  6  5
8  28  8
8  37  8

$$$$