1072
  Mrv0541 02231215132D          

 51 53  0  0  1  0            999 V2000
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    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    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
    2.7770   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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>
InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82519777563505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
704.389748048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H52N6O7

> <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_MASS>
704.8555

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07487226997997

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91942238614578

> <JCHEM_PKA_STRONGEST_BASIC>
4.424559730771484

> <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>
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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01072

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Atazanavir

> <SYNONYMS>
ATZ

> <SALTS>
Atazanavir sulfate

$$$$