Mrv1909 04292017042D          

 55 55  0  0  0  0            999 V2000
   -0.4124   -2.4318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.4184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.4251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    5.7996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    5.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    6.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625    4.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1146    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    1.8604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6210    2.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9065    1.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1921    1.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4413    1.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4017    2.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4347    0.5830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9065    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.5887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4017    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    3.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4476    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4652    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    4.8454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2571    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
 23  5  1  6  0  0  0
 38  6  1  1  0  0  0
 33 10  1  1  0  0  0
 10 37  1  0  0  0  0
 11 41  1  0  0  0  0
 11 44  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
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 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  1  0  0  0
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 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 30  1  1  0  0  0
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 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 35  1  6  0  0  0
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 38 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 19 51  1  6  0  0  0
 14 52  1  6  0  0  0
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 20 54  1  6  0  0  0
 16 55  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002006

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCNCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H72N4O5S.3ClH/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38;;;/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45);3*1H/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-;;;/m1.../s1

> <INCHI_KEY>
DJYRGAKPWPDNTA-YPRMBGODSA-N

> <FORMULA>
C37H75Cl3N4O5S

> <MOLECULAR_WEIGHT>
794.44

> <EXACT_MASS>
792.4523758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9544133298599258

> <JCHEM_AVERAGE_POLARIZABILITY>
85.16740627580312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid trihydrochloride

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9275358666302465

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.259080527309237

> <JCHEM_PKA_STRONGEST_BASIC>
10.972707495306857

> <JCHEM_POLAR_SURFACE_AREA>
145.94

> <JCHEM_REFRACTIVITY>
192.01479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morpholine salicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002006

> <NAME>
Trodusquemine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06333

> <DRUG_NAME>
Trodusquemine

> <UNII>
7VON0S1S42

$$$$