Mrv0541 02231217522D          

 49 52  0  0  1  0            999 V2000
   -2.5535   -4.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -4.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -3.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7804   -3.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0353   -2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3452   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -3.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8999   -3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3414   -2.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7830   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3523   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -2.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6953   -2.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -3.1567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4691   -3.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4020   -3.1567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5735   -3.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -2.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7997   -2.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -1.5428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1126   -0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -2.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3388   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972   -0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    1.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.5810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0249    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2511    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081   -1.3300    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 10 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04717

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
FJVLHNJZMYGVLT-XXJRHLBLSA-N

> <FORMULA>
C28H57N7O14

> <MOLECULAR_WEIGHT>
715.7907

> <EXACT_MASS>
715.396349567

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.387997887122862

> <JCHEM_AVERAGE_POLARIZABILITY>
73.52917662171089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-8.76659693033333

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
7

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
7

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092097326132219

> <JCHEM_PKA_STRONGEST_BASIC>
10.195904200722481

> <JCHEM_POLAR_SURFACE_AREA>
374.37000000000006

> <JCHEM_REFRACTIVITY>
164.53360000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

$$$$