Mrv1902 03081922012D          

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M  END
> <DATABASE_ID>
DBSALT002850

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1

> <INCHI_KEY>
VDMKJSJJXQDICL-ZXVJYWQYSA-N

> <FORMULA>
C46H57N3O21

> <MOLECULAR_WEIGHT>
987.9523

> <EXACT_MASS>
987.348455901

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
64.13354385731826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-bis(pyridin-3-yl)heptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate; bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.773048504666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.860795882783084

> <JCHEM_POLAR_SURFACE_AREA>
117.15

> <JCHEM_REFRACTIVITY>
164.49749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002850

> <NAME>
Biricodar dicitrate

> <DRUG_DRUGBANK_ID>
DB04851

> <DRUG_NAME>
Biricodar

> <CAS_NUMBER>
174254-13-8

> <UNII>
9WQP0L619L

$$$$