65937
  -OEChem-05042408542D

 60 60  0     1  0  0  0  0  0999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    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
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   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
    4.5981    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    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
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    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
    2.8660    5.2500    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
    2.8660    2.2500    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
    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
    8.0622    5.2500    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
    3.9875    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.7131    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
    8.3722    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    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
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  6 59  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11  9  1  6  0  0  0
  9 22  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADCrhmCYyCIPABgCIAiHSGACCAAAkBQAIisGIBsgIYDKBlzGUYQhmlgCIiYe8nwKOBAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[[(3,4-dichlorophenyl)-oxomethyl]amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(3,4-dichlorophenyl)carbonylamino]-5-[3-methoxypropyl(pentyl)amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-5-[amyl(3-methoxypropyl)amino]-4-[(3,4-dichlorobenzoyl)amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
460.1531774

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30Cl2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
461.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.1531774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
11  9  6

$$$$