Mrv1909 03312021552D          

 56 62  0  0  0  0            999 V2000
   -5.3883    1.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    1.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2168    2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    3.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6585    3.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4638    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2812    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1477   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -0.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -1.0713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6193   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -1.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -3.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7057   -3.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2891   -4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0860   -4.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6693   -4.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  0  0  0
 19 20  1  0  0  0  0
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 18 21  1  0  0  0  0
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 26 27  2  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15652

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC2=C(NC(=N2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
LCHMHYPWGWYXEL-ZYADHFCISA-N

> <FORMULA>
C42H50N8O6

> <MOLECULAR_WEIGHT>
762.912

> <EXACT_MASS>
762.385331362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01682088519653314

> <JCHEM_AVERAGE_POLARIZABILITY>
84.78994904942877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S)-1-[(2S)-2-[4-(6-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-5-yl}naphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.469769124333331

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.739750658947768

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343334347413482

> <JCHEM_PKA_STRONGEST_BASIC>
5.296128473738564

> <JCHEM_POLAR_SURFACE_AREA>
174.64

> <JCHEM_REFRACTIVITY>
208.96150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valomaciclovir stearate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15652

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ravidasvir

> <SYNONYMS>
Ravidasvir

> <SALTS>
Ravidasvir hydrochloride

$$$$