Mrv0541 02231215402D          

 49 54  0  0  1  0            999 V2000
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6610   -4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331   -4.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -8.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -7.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -7.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -6.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
  3 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 38 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01721

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]([C@@H](C[C@@H](O)CN1CCN(CC2=CC=C3OCOC3=C2)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1

> <INCHI_KEY>
InChIKey=MJIRDPUZGGHJMX-FUAXDPDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
73.31606571523255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
670.373035352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H50N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.937855849

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
670.8375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.189924010184885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.209171106046437

> <JCHEM_PKA_STRONGEST_BASIC>
7.365802174840859

> <JCHEM_POLAR_SURFACE_AREA>
123.60000000000001

> <JCHEM_REFRACTIVITY>
188.36649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Analogue of Indinavir Drug

$$$$