69649875
  -OEChem-05032421242D

 74 75  0     1  0  0  0  0  0999 V2000
    2.8660    3.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327    0.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082   -0.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -1.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257   -1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -0.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720    0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6 31  1  0  0  0  0
  6 74  1  0  0  0  0
  9 31  2  0  0  0  0
 13 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 45  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 53  1  0  0  0  0
 12 26  1  0  0  0  0
 27 12  1  1  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  6  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 30  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 66  1  0  0  0  0
 33 36  2  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69649875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
898

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADTzl2AayCILABgqIAiHSGHJCAAAgABAIiIHIAIgKYDKgkTSXYAAk1gGYiAecy6COAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-[(2S,3S)-3-methyl-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-[(2S,3S)-2-[[(2S)-5-ketoprolyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H37N3O8S/c1-4-16(2)20(28-23(30)18-10-11-22(29)26-18)15-36-21(14-17-8-6-5-7-9-17)24(31)27-19(25(32)33)12-13-37(3,34)35/h5-9,16,18-21H,4,10-15H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)/t16-,18-,19-,20+,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVZIWNVXDPTMKI-CMZZOHRZSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
539.23013632

> <PUBCHEM_MOLECULAR_FORMULA>
C25H37N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
539.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)O)NC(=O)C2CCC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)NC(=O)[C@@H]2CCC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.23013632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  10  5
27  12  5
14  19  6
16  20  5
22  25  3
30  32  8
30  33  8
32  35  8
33  36  8
35  37  8
36  37  8

$$$$