1264
  Mrv0541 02231215222D          

 40 43  0  0  1  0            999 V2000
    5.2174    1.5520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471   -4.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -4.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -2.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -2.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    0.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318   -3.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5318   -4.2360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7471   -3.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3125   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -1.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3683   -0.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6851   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -2.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -4.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
 14  4  1  6  0  0  0
  4 20  1  0  0  0  0
 19  5  1  6  0  0  0
  6 20  2  0  0  0  0
 18  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  1  0  0  0
 13 40  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01264

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t22-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.241741627684895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
547.235221243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H37N3O7S

> <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-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.8168176063333332

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
547.664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23135852263432

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588299257233068

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099633984333

> <JCHEM_POLAR_SURFACE_AREA>
140.42

> <JCHEM_REFRACTIVITY>
142.3406

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darunavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01264

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Darunavir

> <SYNONYMS>
Darunavirum

> <BRANDS>
Prezista

$$$$