471161
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 43 45  0     1  0  0  0  0  0999 V2000
   -2.4731   -4.4520   -2.7872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -4.7844   -1.0225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.4400    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.5326    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.5122    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    4.1738   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.5341    0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.9498    2.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.7927    1.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1520   -0.3885    0.9592 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0729    0.8522    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3704    1.8394   -0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5159    3.2737    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -1.5852   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -0.0882    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.7341    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.4233   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.3371    3.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -2.7273    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -3.4032   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -3.5497   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    2.0151    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    2.3096    3.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -0.3753   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.5795    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.2755    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.7510   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.5204    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    3.3624    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.8176    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.2546    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.4235    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -2.3097   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0740    2.9027    4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    2.3032    5.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    1.3223    4.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    2.5978    3.9223 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  0  0  0  0
  4 31  1  0  0  0  0
 12  5  1  0  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  0  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
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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>
(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>
375.075261

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19Cl2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.23506

> <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>
375.075261

> <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>
2

> <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

$$$$