Mrv1909 11061920462D          

 48 54  0  0  1  0            999 V2000
    4.1481    1.9043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8651   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -0.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3215    1.3801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3002    3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9394    3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3891   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33  2  1  1  0  0  0
 34  2  1  1  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002158

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1[C@H]2CC[C@@H]1CN(C)C2)C(=O)NS(=O)(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N5O5S.ClH/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22;/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42);1H/t24-,25+,30-,36-;/m0./s1

> <INCHI_KEY>
IHXVACFNNPBRLK-OZSFMWOHSA-N

> <FORMULA>
C36H46ClN5O5S

> <MOLECULAR_WEIGHT>
696.3

> <EXACT_MASS>
695.2908185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22071021778453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
2.643208458914609

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.168036939883284

> <JCHEM_PKA_STRONGEST_BASIC>
7.291482816716783

> <JCHEM_POLAR_SURFACE_AREA>
104.18999999999998

> <JCHEM_REFRACTIVITY>
181.71309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002158

> <NAME>
Beclabuvir hydrochloride

> <DRUG_DRUGBANK_ID>
DB12225

> <DRUG_NAME>
Beclabuvir

> <CAS_NUMBER>
958002-36-3

> <UNII>
3KU5345YJF

$$$$