Mrv1909 12031923042D          

 74 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT002135

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.C\C(=N/NC(N)=N)C1=CC(=CC(NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(\C)=N\NC(N)=N)C(\C)=N\NC(N)=N)=C1)C(\C)=N\NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N18O2.4CH4O3S/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42;4*1-5(2,3)4/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52);4*1H3,(H,2,3,4)/b45-19+,46-20+,47-21+,48-22+;;;;

> <INCHI_KEY>
CKWNYVLFZNKVGX-RTQZJKMDSA-N

> <FORMULA>
C38H68N18O14S4

> <MOLECULAR_WEIGHT>
1129.31

> <EXACT_MASS>
1128.404523638

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
84.10824544071174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-bis({3,5-bis[(1E)-1-(carbamimidamidoimino)ethyl]phenyl})decanediamide; tetrakis(methanesulfonic acid)

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.4941020566666662

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
7.875528977568709

> <JCHEM_POLAR_SURFACE_AREA>
355.24

> <JCHEM_REFRACTIVITY>
296.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002135

> <NAME>
Semapimod mesylate

> <DRUG_DRUGBANK_ID>
DB12094

> <DRUG_NAME>
Semapimod

> <CAS_NUMBER>
872830-80-3

> <UNII>
8W415THB21

$$$$