471161
  -OEChem-04192419432D

 43 45  0     1  0  0  0  0  0999 V2000
    2.0000   -0.6962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.0590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8066    0.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083    1.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8578    1.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5504    2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    3.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -1.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -2.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    3.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479   -2.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -3.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
 11  4  1  6  0  0  0
  4 31  1  0  0  0  0
 12  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  1  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
471161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAGAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB8AAAHgIQCAAACD7hliYz0LfMFgCgASRiZACCgC0hF6AB2uA4dpiLeKLBmpGeYAhvkALbyCfwMAIAAABAAAIAACQAAIAABAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)-1-benzimidazolyl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5S)-2-[5,6-bis(chloranyl)-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJFBVJALEQWJBS-XUXIUFHCSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
375.0752615

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19Cl2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=NC2=CC(=C(C=C2N1C3C(C(C(O3)CO)O)O)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.0752615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  14  5
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
11  4  6
12  5  6
10  7  5
7  15  8
7  16  8
9  16  8
9  17  8

$$$$