Mrv2304 09082319492D          

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M  END
> <DATABASE_ID>
DB18046

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)OC1=CC=C(CCNC(=O)[C@H](CCSC)NC(C)=O)C=C1OC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1

> <INCHI_KEY>
ZLVMAMIPILWYHQ-INIZCTEOSA-N

> <FORMULA>
C21H30N2O8S

> <MOLECULAR_WEIGHT>
470.54

> <EXACT_MASS>
470.172287108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8710880030969768

> <JCHEM_AVERAGE_POLARIZABILITY>
49.35196820588011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]ethyl}-2-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate

> <JCHEM_LOGP>
2.4881515710000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.676406713458578

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.325020876911829

> <JCHEM_PKA_STRONGEST_BASIC>
2.5096536519333843

> <JCHEM_POLAR_SURFACE_AREA>
129.26

> <JCHEM_REFRACTIVITY>
118.12549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
docarpamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18046

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Docarpamine

> <SYNONYMS>
(-)-(s)-2-acetamido-n-(3,4-dihydroxyphenethyl)-4-(methylthio)butyramide bis(ethyl carbonate) (ester); Docarpamine; Tanadopa

$$$$