Mrv1718010261720122D          

 41 44  0  0  1  0            999 V2000
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    0.5230   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5230   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1270   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5855    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  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
 32 31  1  1  0  0  0
 27 32  1  0  0  0  0
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 34 33  1  0  0  0  0
 34 25  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01801

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)C(O)=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1

> <INCHI_KEY>
QTSSATVFYFFGRH-HPHCTBIGSA-N

> <FORMULA>
C32H45N3O5S

> <MOLECULAR_WEIGHT>
583.79

> <EXACT_MASS>
583.307992735

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.24555529757572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(3,4-dihydroxy-2-methylphenyl)formamido]-2-hydroxy-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.158561128586138

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.282997599822767

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.811978911302898

> <JCHEM_PKA_STRONGEST_BASIC>
8.094255502145026

> <JCHEM_POLAR_SURFACE_AREA>
122.13

> <JCHEM_REFRACTIVITY>
164.65540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(3,4-dihydroxy-2-methylphenyl)formamido]-2-hydroxy-4-(phenylsulfanyl)butyl]-octahydro-1H-isoquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01801

> <NAME>
3,4-Dihydroxynelfinavir

> <UNII>
528Q9F8J5P

$$$$