56657726
  -OEChem-05092420272D

 70 70  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
    8.9282    0.0670    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
    2.8660    0.5670    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
    5.4641    3.0670    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
    4.5981    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4330    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  1  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
    7.1962   -2.9330    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
    3.7320   -0.9330    0.0000 C   0  0  1  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
    7.1962   -3.9330    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
    4.5981    1.5670    0.0000 C   0  0  1  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
    8.9282   -0.9330    0.0000 C   0  0  2  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
    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
    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
    3.7320   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9080    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
    8.9282   -1.5530    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
   10.3312   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0530    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
    9.4651    0.3770    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  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 63  1  0  0  0  0
  3 14  1  0  0  0  0
 17  3  1  1  0  0  0
  4 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 70  1  0  0  0  0
  8 27  2  0  0  0  0
 12  9  1  1  0  0  0
  9 18  1  0  0  0  0
  9 40  1  0  0  0  0
 21 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 56  1  0  0  0  0
 23 11  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  2  0  0  0  0
 29 62  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56657726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADTzl2AayCILABg6IAiHSGHJCAAAgABAIiIHIAIgKYDKgkTSXYAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-2-sulfanyl-ethyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-2-mercaptoethyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-amino-2-sulfanylethyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-2-sulfanylethyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-azanyl-2-sulfanyl-ethyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H37N3O6S2/c1-4-15(2)18(24-13-20(23)32)14-31-19(12-16-8-6-5-7-9-16)21(26)25-17(22(27)28)10-11-33(3,29)30/h5-9,15,17-20,24,32H,4,10-14,23H2,1-3H3,(H,25,26)(H,27,28)/t15-,17+,18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYMOTDQQAAKWQI-XZEJUNMKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
503.21237826

> <PUBCHEM_MOLECULAR_FORMULA>
C22H37N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
503.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)O)NCC(N)S

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.21237826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
21  10  5
23  11  6
13  16  5
26  28  8
26  29  8
28  31  8
29  32  8
17  3  5
31  33  8
32  33  8
12  9  5

$$$$