Mrv0541 08221313362D          

 60 61  0  0  1  0            999 V2000
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   -2.4751    2.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 60  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000426

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N6O7.H2O4S/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;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1

> <INCHI_KEY>
DQSGVVGOPRWTKI-QVFAWCHISA-N

> <FORMULA>
C38H54N6O11S

> <MOLECULAR_WEIGHT>
802.934

> <EXACT_MASS>
802.35712729

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.38465539898169626

> <JCHEM_AVERAGE_POLARIZABILITY>
76.96755504884841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[hydroxy(methoxy)methylidene]amino}-N-[(2S,3S)-3-hydroxy-4-({[(2S)-1-hydroxy-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutylidene]amino}({[4-(pyridin-2-yl)phenyl]methyl})amino)-1-phenylbutan-2-yl]-3,3-dimethylbutanimidic acid; sulfuric acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.855527705631331

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7981511927026146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3557002770560276

> <JCHEM_PKA_STRONGEST_BASIC>
4.881492956793393

> <JCHEM_POLAR_SURFACE_AREA>
185.17999999999998

> <JCHEM_REFRACTIVITY>
194.4271

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000426

> <NAME>
Atazanavir sulfate

> <DRUG_DRUGBANK_ID>
DB01072

> <DRUG_NAME>
Atazanavir

> <CAS_NUMBER>
229975-97-7

> <UNII>
4MT4VIE29P

$$$$