Mrv0541 02231216192D          

 35 36  0  0  1  0            999 V2000
   -0.4755   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -3.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -3.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7809   -4.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2959   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -4.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9369   -5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -5.6716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -6.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -4.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -4.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9067   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -3.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5947   -2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2222   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4453   -1.9415    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6972   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  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
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  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
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
DB02595

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10+,11-,12+,13+,14+,16-/m1/s1

> <INCHI_KEY>
InChIKey=RPNZWZDLNYCCIG-RWQOYFMZSA-O

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97088759812304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
552.116919063

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H30N3O14S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-7.695688527380654

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
552.551

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.0129468811275508

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8683051529829795

> <JCHEM_PKA_STRONGEST_BASIC>
8.564890540341707

> <JCHEM_POLAR_SURFACE_AREA>
271.92999999999995

> <JCHEM_REFRACTIVITY>
121.67119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bulgecin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bulgecin A

$$$$