Mrv1909 11281915242D          

 41 43  0  0  0  0            999 V2000
   -0.2025    0.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6193   -0.3128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2127   -1.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6119   -1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -0.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6205    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6269    1.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    3.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    3.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.7559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2488   -2.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0703   -2.4820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4915   -1.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0853   -1.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2576   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -3.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6829   -1.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0994   -1.7217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6943   -2.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8684   -2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -1.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -1.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5 11  1  6  0  0  0
 18 23  1  0  0  0  0
 19 20  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
  4  5  1  0  0  0  0
 22 24  1  6  0  0  0
  7 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 21 26  1  1  0  0  0
 12 13  1  0  0  0  0
 20 27  1  6  0  0  0
 19 28  1  1  0  0  0
 12 14  2  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1  7  1  6  0  0  0
 13 15  1  6  0  0  0
  1  2  1  0  0  0  0
 13 16  1  0  0  0  0
  2  8  1  1  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 17  1  0  0  0  0
 30 35  1  1  0  0  0
  1  6  1  0  0  0  0
 31 36  1  6  0  0  0
 10 18  1  0  0  0  0
 32 37  1  1  0  0  0
 18 19  1  0  0  0  0
 32 38  1  0  0  0  0
  3  9  1  6  0  0  0
 36 39  1  0  0  0  0
  2  3  1  0  0  0  0
 18 40  1  6  0  0  0
  4 10  1  1  0  0  0
 29 41  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13540

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@@]3([H])O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)NC(=O)[C@@H](O)CN)OC[C@](C)(O)[C@H](NC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1

> <INCHI_KEY>
UDIIBEDMEYAVNG-ZKFPOVNWSA-N

> <FORMULA>
C22H43N5O12

> <MOLECULAR_WEIGHT>
569.6031

> <EXACT_MASS>
569.290821865

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.682853478994915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-7.300850409000001

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.620826709810997

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070996103915922

> <JCHEM_PKA_STRONGEST_BASIC>
9.541380549166027

> <JCHEM_POLAR_SURFACE_AREA>
297.71999999999997

> <JCHEM_REFRACTIVITY>
128.42589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoxamate meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isepamicin

> <SYNONYMS>
HAPA-B; HAPA-gentamycin B; Isepamicin; Isepamicina; Isepamicinum

$$$$