Mrv1718003261822132D          

 52 56  0  0  0  0            999 V2000
    0.9077    2.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3233    2.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    2.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5496    2.7550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1382    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    3.4693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5556    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7929    0.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6144    0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279    1.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6136    2.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7900    2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    0.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3254    0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5088   -0.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2014   -0.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8197   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    4.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    2.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.3275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4829   -1.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8734   -2.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4464   -2.7760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6228   -2.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2240   -2.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -4.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -0.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    2.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
 10 11  1  0  0  0  0
 18 26  1  6  0  0  0
 11 12  1  0  0  0  0
 17 27  1  1  0  0  0
 12 13  1  0  0  0  0
 16 28  1  1  0  0  0
 26 29  1  0  0  0  0
  2 14  1  6  0  0  0
 30 27  1  1  0  0  0
 30 31  1  0  0  0  0
  3  7  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
 30 35  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
 34 35  1  0  0  0  0
  8  9  1  0  0  0  0
 34 36  1  1  0  0  0
  1  6  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 33 38  1  1  0  0  0
 17 18  1  0  0  0  0
 32 39  1  6  0  0  0
 18 19  1  0  0  0  0
 31 40  1  1  0  0  0
 19 15  1  0  0  0  0
 12 41  1  6  0  0  0
  2  3  1  0  0  0  0
 41 42  1  0  0  0  0
 11 20  1  1  0  0  0
 28 43  1  0  0  0  0
  3  4  1  0  0  0  0
 43 44  1  0  0  0  0
 10 21  1  6  0  0  0
 44 45  1  0  0  0  0
  4  5  1  0  0  0  0
 45 46  1  0  0  0  0
  9 22  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5  6  1  0  0  0  0
  6 23  1  6  0  0  0
  8 13  1  0  0  0  0
  4 24  1  6  0  0  0
  9 10  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04718

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNCC2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12?,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
AHJDGUQMOYBKDU-NSCPTEJBSA-N

> <FORMULA>
C31H61N7O14

> <MOLECULAR_WEIGHT>
755.8545

> <EXACT_MASS>
755.427649695

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30776663974247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-(hydroxymethyl)-3-(2-{[(piperidin-3-yl)methyl]amino}ethoxy)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-7.883657195333332

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
7

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092369330787893

> <JCHEM_PKA_STRONGEST_BASIC>
10.369655806719416

> <JCHEM_POLAR_SURFACE_AREA>
360.37999999999994

> <JCHEM_REFRACTIVITY>
176.59399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-(hydroxymethyl)-3-{2-[(piperidin-3-ylmethyl)amino]ethoxy}oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(piperidin-3-ylmethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

> <SYNONYMS>
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-β-L-idopyranosyl)-2-O-{2-[(piperidin-3-ylmethyl)amino]ethyl}-β-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-α-D-glucopyranoside

$$$$