471161
  -OEChem-10061700053D

 43 45  0     1  0  0  0  0  0999 V2000
    4.9677    2.0784   -0.3224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.9032    0.4698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.6107   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    3.4656   -0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    3.1665    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    0.1761   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.0353   -0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -1.6608   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -2.0973    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.0848   -0.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6752    2.2059    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9955    1.9837    0.9713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8761    1.4401   -0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0513    0.6188    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    0.0272   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.3277   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.2698    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.0783   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -2.9917   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.5531    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.7784   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.5133    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -3.1216   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -3.2405    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    1.4279   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.2047    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.2286    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    2.2483   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.2093    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.2634    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    3.5322   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.9572    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.9854   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.0765   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -3.7377   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -2.5603    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    0.9633   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -4.1427   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -2.4457   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -2.8879   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -3.1886    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -4.2327    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -2.4974    1.9659 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
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  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
  7 10  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
 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  0  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
> <DATABASE_ID>
DB06234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJFBVJALEQWJBS-XUXIUFHCSA-N/SDF?record_type=3d

> <SMILES>
CC(C)NC1=NC2=CC(Cl)=C(Cl)C=C2N1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
KJFBVJALEQWJBS-XUXIUFHCSA-N

> <FORMULA>
C15H19Cl2N3O4

> <MOLECULAR_WEIGHT>
376.23

> <EXACT_MASS>
375.0752615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49292871584087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2-{5,6-dichloro-2-[(propan-2-yl)amino]-1H-1,3-benzodiazol-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.8380533216666675

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891191656112099

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453910276889925

> <JCHEM_PKA_STRONGEST_BASIC>
6.380091447976197

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
90.00889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maribavir

> <JCHEM_VEBER_RULE>
0

$$$$