Mrv1909 01152019192D          

 54 60  0  0  0  0            999 V2000
    1.4685   -1.7281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1571   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -0.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -2.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6634   -1.2978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    2.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6341    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    2.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    1.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2558    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    1.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8979    1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.9634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2831   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0343   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -2.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 15 16  1  1  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 22 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 39 44  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 45 48  1  1  0  0  0
 31 33  1  6  0  0  0
 47 38  1  6  0  0  0
  1 49  1  1  0  0  0
 37 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11575

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

> <INCHI_KEY>
OBMNJSNZOWALQB-NCQNOWPTSA-N

> <FORMULA>
C38H50N6O9S

> <MOLECULAR_WEIGHT>
766.903

> <EXACT_MASS>
766.335997918

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994562811478679

> <JCHEM_AVERAGE_POLARIZABILITY>
79.37164510216515

> <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

> <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>
DB11575

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Grazoprevir

> <SYNONYMS>
Grazoprevir; Grazoprevir anhydrous

> <PRODUCTS>
Zepatier

> <SALTS>
Grazoprevir monohydrate

$$$$