Mrv1902 04021921332D          

 52 55  0  0  0  0            999 V2000
   -1.4780    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    1.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7632    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.1369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0441    1.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6713    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6679    2.5529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905    2.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3875    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    3.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.3844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    2.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8948    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    3.6364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0540    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3288    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    4.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    3.6364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7544    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    4.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    3.6364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918    4.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -2.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947   -4.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947   -4.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1  4  1  0  0  0  0
 28 29  1  0  0  0  0
  9 12  1  0  0  0  0
 28 30  1  0  0  0  0
 10 14  1  0  0  0  0
 17 31  1  6  0  0  0
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  8 32  1  6  0  0  0
 11 12  1  0  0  0  0
 27 33  1  1  0  0  0
 13 14  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  0  0  0  0
  3  6  1  0  0  0  0
 34 36  2  0  0  0  0
  5  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 43 44  1  0  0  0  0
  5 18  1  1  0  0  0
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  1  2  1  0  0  0  0
 45 46  1  0  0  0  0
 10 19  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 20  1  6  0  0  0
 48 49  1  0  0  0  0
  5  9  1  0  0  0  0
 49 50  1  0  0  0  0
 14 21  1  6  0  0  0
 50 51  1  0  0  0  0
  6  7  1  0  0  0  0
 13 22  1  1  0  0  0
  7  8  1  0  0  0  0
 17 23  1  0  0  0  0
  8 10  1  0  0  0  0
  6 52  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06333

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
WUJVPODXELZABP-FWJXURDUSA-N

> <FORMULA>
C37H72N4O5S

> <MOLECULAR_WEIGHT>
685.07

> <EXACT_MASS>
684.522342608

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.80222917657802

> <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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9275358666302465

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
192.01479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trodusquemine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06333

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trodusquemine

> <SYNONYMS>
Trodusquemine

> <SALTS>
Trodusquemine hydrochloride

$$$$