Mrv1909 11061920462D          

 47 54  0  0  0  0            999 V2000
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    0.1167   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9021   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5766   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.2759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -0.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.8172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8573    1.2842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4964    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    2.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    2.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
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  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12225

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t24-,25+,30-,36-/m0/s1

> <INCHI_KEY>
ZTTKEBYSXUCBSE-QDFUAKMASA-N

> <FORMULA>
C36H45N5O5S

> <MOLECULAR_WEIGHT>
659.838

> <EXACT_MASS>
659.314140265

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <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

> <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>
DB12225

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Beclabuvir

> <SYNONYMS>
Beclabuvir

> <SALTS>
Beclabuvir hydrochloride

$$$$