Mrv1718012151823402D          

 55 56  0  0  0  0            999 V2000
   -0.8753    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1627   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5463   -0.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2556   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -0.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2625    1.0289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    0.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9892    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.8389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6898    1.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4719    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9003    2.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7253    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3906    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210   -0.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    2.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    2.8356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    2.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    3.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.8356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4158   -3.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 12  1  0  0  0  0
 23 25  1  0  0  0  0
 10 14  1  0  0  0  0
  6 26  1  6  0  0  0
 13 11  1  0  0  0  0
  9 27  1  6  0  0  0
 11 12  1  0  0  0  0
 14 28  1  6  0  0  0
 13 14  1  0  0  0  0
 10 29  1  1  0  0  0
  1  2  1  0  0  0  0
  5 30  1  1  0  0  0
  1  4  1  0  0  0  0
  2 31  1  1  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
  5  9  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  0  0  0  0
 14 15  1  0  0  0  0
 34 35  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 36 37  1  0  0  0  0
 17 13  1  0  0  0  0
 37 38  1  0  0  0  0
  7  8  1  0  0  0  0
 38 39  1  0  0  0  0
 17 18  1  0  0  0  0
 39 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  6  0  0  0
 18 19  1  0  0  0  0
 17 42  1  6  0  0  0
  9 10  1  0  0  0  0
 13 43  1  1  0  0  0
 18 20  1  6  0  0  0
 22 44  1  1  0  0  0
  3  6  1  0  0  0  0
 44 45  1  0  0  0  0
 19 21  1  0  0  0  0
 45 46  1  0  0  0  0
  5  4  1  0  0  0  0
 45 47  2  0  0  0  0
 21 22  1  0  0  0  0
 45 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002826

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H](O)C(O)=O.[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)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H65N3O5S.C3H6O3.H2O/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;1-2(4)3(5)6;/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2,4H,1H3,(H,5,6);1H2/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;2-;/m10./s1

> <INCHI_KEY>
ZPYIELFRIYUVQP-BHBJEIPNSA-N

> <FORMULA>
C37H73N3O9S

> <MOLECULAR_WEIGHT>
736.06

> <EXACT_MASS>
735.506752117

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
77.21675917694142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalamine (α)-lactate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002826

> <NAME>
Squalamine lactate

> <DRUG_DRUGBANK_ID>
DB06461

> <DRUG_NAME>
Squalamine

> <CAS_NUMBER>
320725-47-1

> <UNII>
4WE915J1KX

$$$$