Mrv1909 01152019202D          

 55 60  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001751

> <DATABASE_NAME>
drugbank

> <SMILES>
O.COC1=CC2=NC3=C(CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)O3)C(C)(C)C)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1

> <INCHI_KEY>
RXSARIJMSJWJLZ-CIAYNJNFSA-N

> <FORMULA>
C38H52N6O10S

> <MOLECULAR_WEIGHT>
784.93

> <EXACT_MASS>
784.346563072

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994562811478679

> <JCHEM_AVERAGE_POLARIZABILITY>
78.80390479262284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide hydrate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.352945370070645

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.458332599973337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773920254584538

> <JCHEM_PKA_STRONGEST_BASIC>
1.789596353894026

> <JCHEM_POLAR_SURFACE_AREA>
195.21999999999997

> <JCHEM_REFRACTIVITY>
193.61190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001751

> <NAME>
Grazoprevir monohydrate

> <DRUG_DRUGBANK_ID>
DB11575

> <DRUG_NAME>
Grazoprevir

> <CAS_NUMBER>
1350462-55-3

> <UNII>
4O2AB118LA

$$$$