Mrv1718010121816152D          

 51 53  0  0  0  0            999 V2000
   -6.0730   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  8 19  1  0  0  0  0
 19  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18  2  1  0  0  0  0
  2 30  1  0  0  0  0
 30 10  1  0  0  0  0
 10 16  1  0  0  0  0
 16 20  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
 20 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 34 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 40 38  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  2  0  0  0  0
 43 41  2  0  0  0  0
 41 42  1  0  0  0  0
 20 44  1  1  0  0  0
 19 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01072

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
AXRYRYVKAWYZBR-GASGPIRDSA-N

> <FORMULA>
C38H52N6O7

> <MOLECULAR_WEIGHT>
704.8555

> <EXACT_MASS>
704.389748048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.72582304857494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.539848171666664

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.074872269992134

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919422385973956

> <JCHEM_PKA_STRONGEST_BASIC>
4.4244914369685775

> <JCHEM_POLAR_SURFACE_AREA>
171.21999999999997

> <JCHEM_REFRACTIVITY>
191.8024999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atazanavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01072

> <SECONDARY_ACCESSION_NUMBERS>
APRD00804

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Atazanavir

> <SYNONYMS>
Atazanavir; Atazanavirum; ATZ

> <PRODUCTS>
Apo-atazanavir; Atazanavir; Atazanavir Krka; Atazanavir Mylan; Atazanavir Sulfate; Evotaz; Jamp Atazanavir; Mylan-atazanavir; Reyataz; Teva-atazanavir

> <SALTS>
Atazanavir sulfate

$$$$