Mrv1909 12031923042D          

 58 55  0  0  0  0            999 V2000
   10.2070    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1997   -1.5491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -6.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    2.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    2.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424   -2.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424   -3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -3.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -3.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -1.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2125   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -4.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -4.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -5.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 19  1  0  0  0  0
 27  8  2  0  0  0  0
 28  6  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 42  1  0  0  0  0
 49 41  1  0  0  0  0
 49 50  2  0  0  0  0
 51 50  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 57 51  1  0  0  0  0
 58 50  1  0  0  0  0
 58 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002134

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.Cl.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/C34H52N18O2.4ClH/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;;;;/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*1H/b45-19+,46-20+,47-21+,48-22+;;;;

> <INCHI_KEY>
MAHASPGBAIQZLY-RTQZJKMDSA-N

> <FORMULA>
C34H56Cl4N18O2

> <MOLECULAR_WEIGHT>
890.75

> <EXACT_MASS>
888.3587739

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
114

> <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 tetrahydrochloride

> <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>
DBSALT002134

> <NAME>
Semapimod tetrahydrochloride

> <DRUG_DRUGBANK_ID>
DB12094

> <DRUG_NAME>
Semapimod

> <CAS_NUMBER>
164301-51-3

> <UNII>
A16WYQ522A

$$$$