9915279
  -OEChem-08192221072D

 70 70  0     1  0  0  0  0  0999 V2000
    2.0000    6.5950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    5.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    6.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  2  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 34  1  0  0  0  0
  7 69  1  0  0  0  0
  8 37  1  0  0  0  0
  8 70  1  0  0  0  0
  9 37  2  0  0  0  0
 14 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 21 11  1  1  0  0  0
 11 51  1  0  0  0  0
 17 12  1  1  0  0  0
 12 30  1  0  0  0  0
 12 52  1  0  0  0  0
 13 24  1  0  0  0  0
 26 13  1  6  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 56  1  0  0  0  0
 27 37  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9915279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADS/BmEQyDoLAAgCIAqHSGAACAAAgIAAIiIGOCohIZjqDkTOUcAAm1hGImAebyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-chloro-4-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-5-chloro-4-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-chloranyl-4-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-chloro-4-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UOUBHJRCKHLGFB-DGJUNBOTSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
540.1986917

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33ClN4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
541.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.1986917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
96

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  6
21  11  5
17  12  5
26  13  6
23  28  8
23  29  8
28  32  8
29  33  8
32  34  8
33  34  8

$$$$