ChEBI
  Mrv0541 04191212182D          

 38 40  0  0  1  0            999 V2000
   15.2041  -13.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2041  -12.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8017  -12.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8017  -13.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4892  -14.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -14.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -14.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3718  -15.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3718  -16.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0592  -16.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7742  -16.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742  -15.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6568  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191  -14.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -12.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -14.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568  -14.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191  -14.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143  -16.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2268  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844  -16.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4844  -17.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1994  -18.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143  -17.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7969  -16.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545  -16.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694  -18.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994  -19.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6293  -18.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0592  -17.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026  -17.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171  -17.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6316  -17.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737  -17.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737  -18.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882  -17.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4882  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6  1  1  0  0  0  0
 10 14  1  6  0  0  0
  1 15  1  1  0  0  0
  5  7  1  6  0  0  0
  4 16  1  6  0  0  0
 13 17  1  1  0  0  0
  8  7  1  6  0  0  0
 11 31  1  1  0  0  0
  1  2  1  0  0  0  0
  9 18  1  1  0  0  0
  2  3  1  0  0  0  0
 15 19  1  0  0  0  0
  3  4  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 20 14  1  6  0  0  0
 23 28  1  6  0  0  0
  4  5  1  0  0  0  0
 24 29  1  1  0  0  0
  5  6  1  0  0  0  0
 25 30  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 31 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06696

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

> <INCHI_KEY>
MKKYBZZTJQGVCD-XTCKQBCOSA-N

> <FORMULA>
C22H44N6O10

> <MOLECULAR_WEIGHT>
552.619

> <EXACT_MASS>
552.311891658

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.912815505635076

> <JCHEM_AVERAGE_POLARIZABILITY>
56.57946920591886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-6.8532721766666675

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.009636566779156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49143560896301

> <JCHEM_PKA_STRONGEST_BASIC>
9.985133112369638

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
129.08349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06696

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Arbekacin

> <SYNONYMS>
ABK; Arbekacin; Arbekacina; Arbekacine; Arbekacinum; Haberacin

> <SALTS>
Arbekacin sulfate

$$$$