Mrv0541 07171216022D          
 
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M  END
> <DATABASE_ID>
DB03470

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
PHDOXVGRXXAYEB-VJANTYMQSA-N

> <FORMULA>
C27H49N9O10S2

> <MOLECULAR_WEIGHT>
723.862

> <EXACT_MASS>
723.304380213

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9785482547357385

> <JCHEM_AVERAGE_POLARIZABILITY>
75.33399759289838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-11.26330269862629

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.2444106552033096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6423507118900234

> <JCHEM_PKA_STRONGEST_BASIC>
10.573859794430787

> <JCHEM_POLAR_SURFACE_AREA>
313.27

> <JCHEM_REFRACTIVITY>
176.79840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03470

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trypanothione

$$$$