16760531
  -OEChem-05062422352D

 86 84  0     1  0  0  0  0  0999 V2000
    6.9340    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   11.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    8.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   10.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   11.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   10.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8671    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    6.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4651    6.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7331    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1350    9.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5369   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16760531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABmAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADTzl2AayCILABA6IAiHSGHJCAAAgABAIiIHIAIgKYDKgkTSXIAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>R</I>)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;dihydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H45N3O6S2.2ClH/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3;;/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30);2*1H/t19-,21-,22+,23-,24+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ICKVQWDEDGGWBC-DLEGUINGSA-N

> <PUBCHEM_EXACT_MASS>
631.2283340

> <PUBCHEM_MOLECULAR_FORMULA>
C26H47Cl2N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
632.7

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

> <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)OC(C)C)NC[C@H](CS)N.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
631.2283340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  5
25  12  5
21  13  6
15  18  5
29  31  8
29  32  8
31  35  8
32  36  8
35  37  8
36  37  8
20  5  5

$$$$