6419944
  -OEChem-05221310122D

 63 63  0     1  0  0  0  0  0999 V2000
    3.8886    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    9.8045    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    7.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    9.1464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    8.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9146    8.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   10.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    6.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    5.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5782    9.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    7.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3624   10.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    9.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    9.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    9.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    7.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    8.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   10.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   10.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    6.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    8.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    8.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   10.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   10.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   10.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   10.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   10.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    9.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7772    9.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   10.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
 23  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
 17  4  1  6  0  0  0
  4 53  1  0  0  0  0
 19  5  1  1  0  0  0
  5 54  1  0  0  0  0
 21  6  1  6  0  0  0
  6 58  1  0  0  0  0
 22  7  1  1  0  0  0
  7 59  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 16 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  6  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  6  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  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>
6419944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABEAAAAAAAAAAAAAAAAAWAAAAAkAAAAAAAAAAAAAAAAHgQQCAAADTzlwAaCAAPABggIAAEQEAAAAAAAABAAAIGIAAADUBIggCAXQAAHFgCTAAH4+aeOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-1-methyl-N-[(1R,2R)-1-[(2R,3S,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-propyl-pyrrolidine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14+,15-,16-,18-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
POUMFISTNHIPTI-DKEHCADZSA-N

> <PUBCHEM_EXACT_MASS>
442.190436

> <PUBCHEM_MOLECULAR_FORMULA>
C18H35ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9983

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O.Cl

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.190436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  10  5
11  18  6
12  20  5
15  35  6
23  2  6
17  4  6
19  5  5
21  6  6
22  7  5

$$$$