Mrv1909 11061921392D          

 57 62  0  0  0  0            999 V2000
    0.1850    3.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0243    2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8982    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    1.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2120    0.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4093    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.3773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7799   -0.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    0.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    1.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1021    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    2.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -0.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  1  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 12  4  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  6  0  0  0
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 13 50  1  6  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  1  0  0  0
 26 16  1  0  0  0  0
 18 17  1  0  0  0  0
 51 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 27 52  1  1  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 29 53  1  6  0  0  0
 31 30  1  0  0  0  0
 54 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 34 55  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 56 46  1  0  0  0  0
 57 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01824

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@]([H])(O)O[C@]1([H])CC2=CC=CC=C2[C@]1([H])[C@]1([H])CN([H])[C@@](CC2=CC=CC=C2)(CC([H])(O)C([H])(CC2=CC=CC=C2)N([H])C(=O)O[C@@]2([H])CCOC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1

> <INCHI_KEY>
BYWKHOXUUACYRY-RJAVELRTSA-N

> <FORMULA>
C36H43N3O7

> <MOLECULAR_WEIGHT>
629.7425

> <EXACT_MASS>
629.310100745

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.90010363144118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-{4-[(2S,4R)-4-[(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.9172196859999993

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.922895523179603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40342202098815

> <JCHEM_PKA_STRONGEST_BASIC>
7.7812240008842215

> <JCHEM_POLAR_SURFACE_AREA>
152.37000000000003

> <JCHEM_REFRACTIVITY>
171.92279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-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>
DB01824

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate

$$$$