Mrv2304 09112320542D          

 49 47  0  0  1  0            999 V2000
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    1.1416    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8596   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3014   -3.9187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -3.9187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003412

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.CC1=CC(O)=CC(C)=C1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H49N9O5.3ClH/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21;;;/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38);3*1H/t24-,25+,26+,27+;;;/m1.../s1

> <INCHI_KEY>
NGOPFUMILSNWHH-QTSNMJAOSA-N

> <FORMULA>
C32H52Cl3N9O5

> <MOLECULAR_WEIGHT>
749.18

> <EXACT_MASS>
747.3156989

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.786036975451868

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8746825562788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-(4-hydroxy-2,6-dimethylphenyl)propanamido]-N-[(1S)-1-carbamoyl-2-phenylethyl]hexanamide trihydrochloride

> <JCHEM_LOGP>
-0.662315644379069

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.65569293287728

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.611512363919667

> <JCHEM_PKA_STRONGEST_BASIC>
11.316495523950767

> <JCHEM_POLAR_SURFACE_AREA>
267.06

> <JCHEM_REFRACTIVITY>
175.95820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide trihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003412

> <NAME>
Elamipretide hydrochloride

> <DRUG_DRUGBANK_ID>
DB11981

> <DRUG_NAME>
Elamipretide

> <CAS_NUMBER>
2244098-12-0

> <UNII>
E40WZ3BK2D

$$$$