Mrv2304 10272320142D          

 42 43  0  0  1  0            999 V2000
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    2.4685    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -1.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3165   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -0.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4587    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3433   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3992   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3152    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  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
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003480

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O7S.2H2O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;;/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);2*1H2/t22-,23-,24+,25-,26+;;/m0../s1

> <INCHI_KEY>
QBRFTVBGMDIHGZ-OCMLJPQKSA-N

> <FORMULA>
C27H41N3O9S

> <MOLECULAR_WEIGHT>
583.7

> <EXACT_MASS>
583.256351086

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996679832121718

> <JCHEM_AVERAGE_POLARIZABILITY>
57.17886904728489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate dihydrate

> <JCHEM_LOGP>
2.8168176063333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.231358522634324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58829925723307

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099633984333

> <JCHEM_POLAR_SURFACE_AREA>
140.42000000000002

> <JCHEM_REFRACTIVITY>
142.34059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
darunavir dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003480

> <NAME>
Darunavir dihydrate

> <DRUG_DRUGBANK_ID>
DB01264

> <DRUG_NAME>
Darunavir

> <CAS_NUMBER>
2281870-65-1

> <UNII>
KPC4NRB25L

$$$$