Mrv0541 02231215572D          

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  -10.8497   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5920   -4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3052   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02089

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(NC(=C2)C(=O)NCCOCCOCCNC(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)

> <INCHI_KEY>
MWWXABBBAPKJDX-UHFFFAOYSA-N

> <FORMULA>
C24H24Cl2N4O4

> <MOLECULAR_WEIGHT>
503.378

> <EXACT_MASS>
502.11746069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5292017957222743e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21193930803946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.075263978

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.202635893242094

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.794384770466408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.074245703554553

> <JCHEM_POLAR_SURFACE_AREA>
108.24000000000001

> <JCHEM_REFRACTIVITY>
131.7218

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02089

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-526423

> <SYNONYMS>
1,2-bis(2-(5-chloroindole-2-carbonylamino)ethoxy)ethane; bis[5-chloro-1h-indol-2-yl-carbonyl-aminoethyl]-ethylene glycol; N,N'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis(5-chloro-1H-indole-2-carboxamide)

$$$$