70269937
  -OEChem-04162407462D

 62 62  0     1  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
 17  7  1  1  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70269937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADTzl2AayCILABAiIAiHSGAICAAAgABAIiIHIAIgKIDKgkTSHIAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-[(3S)-2-amino-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-[[2-[(3<I>S</I>)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-[[2-[(3S)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-[[2-[(3S)-2-azanyl-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34N2O4S/c1-5-15(2)17(22)14-27-19(13-16-9-7-6-8-10-16)20(24)23-18(11-12-28-4)21(25)26-3/h6-10,15,17-19H,5,11-14,22H2,1-4H3,(H,23,24)/t15-,17?,18-,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUIVVDZJFLQUQL-BARLLCKDSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
410.22392874

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)C(COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC)N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.22392874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  3
18  22  8
18  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  6  3
17  7  5
8  12  5

$$$$