Mrv0541 04191212152D          

 33 35  0  0  1  0            999 V2000
   22.8551   -9.9908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5710   -9.5822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1417   -9.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5751   -8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2886  -10.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1429   -8.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4258   -9.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6962  -11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0028   -9.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4364   -8.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6962  -12.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4122  -10.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7114  -10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4407   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4121  -12.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9802  -12.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315  -11.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1492   -7.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7226   -7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1314  -12.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1518   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7191   -6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0097   -7.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5483  -12.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9737  -12.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4337   -5.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8638   -5.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5806   -6.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8449  -10.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4051  -13.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1196  -13.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8584   -8.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8584   -7.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 10  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  6  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
 30 31  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00955

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89479748367021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
475.300598691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H41N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-3-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.529179202333335

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
475.5795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.158490160294495

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49329724631664

> <JCHEM_PKA_STRONGEST_BASIC>
9.966703005943142

> <JCHEM_POLAR_SURFACE_AREA>
199.73000000000002

> <JCHEM_REFRACTIVITY>
119.8439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netilmicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00955

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Netilmicin

> <SYNONYMS>
1-N-Ethylsisomicin

$$$$