Mrv1909 02032016192D          

 24 22  0  0  0  0            999 V2000
   -4.9107    0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7794    0.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625    0.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3651    0.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6482    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.6875    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13650

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Al](O)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7.C4H11NO3.Al.2H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-4(1-6,2-7)3-8;;;/h2-5,7-11H,1H2,(H,12,13);6-8H,1-3,5H2;;2*1H2/q;;+3;;/p-3/t2-,3-,4+,5-;;;;/m1..../s1

> <INCHI_KEY>
GJJYZOBRHIMORS-GQOAHPRESA-K

> <FORMULA>
C10H24AlNO12

> <MOLECULAR_WEIGHT>
377.2786

> <EXACT_MASS>
377.111388678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2272914823874517e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.743276096189263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol; dihydroxyalumanyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-4.3003

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.910449088029651

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.683545088531094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835118099124813

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
42.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aloglutamol

> <SYNONYMS>
Trometamolgluconate aluminum

> <INTERNATIONAL_BRANDS>
Altris; Pyreses; Sabro; Tasto

$$$$