Mrv1652306131722012D          

 43 46  0  0  1  0            999 V2000
   -2.6309    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    4.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9899    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    5.8797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6039    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    6.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138    6.8359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    7.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853    6.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422    7.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4130    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14  2  1  6  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 23 42  1  1  0  0  0
 18 43  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06461

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
UIRKNQLZZXALBI-MSVGPLKSSA-N

> <FORMULA>
C34H65N3O5S

> <MOLECULAR_WEIGHT>
627.97

> <EXACT_MASS>
627.464493379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.14787274122111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.242448694206993

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2590805271413066

> <JCHEM_PKA_STRONGEST_BASIC>
10.894395668948247

> <JCHEM_POLAR_SURFACE_AREA>
133.91

> <JCHEM_REFRACTIVITY>
174.425

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06461

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Squalamine

> <SYNONYMS>
Squalamine

> <SALTS>
Squalamine lactate

$$$$