54463995
  -OEChem-05132422552D

 76 76  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
    9.7942    0.5670    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
    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
    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  3  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
    8.0622   -1.4330    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
    8.9282   -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
    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
    8.9282    0.0670    0.0000 C   0  0  0  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
    6.3301    3.5670    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
    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
    3.7320   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6230    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
    8.7162    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.0407    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
    9.7942    1.1870    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
    6.6401    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 26  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  2 67  1  0  0  0  0
  3 14  1  0  0  0  0
 18  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 35  1  0  0  0  0
  8 28  2  0  0  0  0
 12  9  1  1  0  0  0
  9 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 22  1  0  0  0  0
 23 10  1  1  0  0  0
 10 60  1  0  0  0  0
 11 19  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  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
 20 52  1  0  0  0  0
 21 27  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  2  0  0  0  0
 30 66  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  2  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54463995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADTzl2AayCILABA6IAiHSGHJCAAAgABAIiIHIAIgKYDKgkTSXIAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17?,19?,20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDPAYLCHZOZGMW-ZUPZCSSOSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
531.24367838

> <PUBCHEM_MOLECULAR_FORMULA>
C24H41N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
531.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC)NCC(CS)N

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.24367838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
23  10  5
19  11  3
13  16  3
27  29  8
27  30  8
29  32  8
18  3  5
30  33  8
32  34  8
33  34  8
12  9  5

$$$$