9548634
  -OEChem-12011917123D

 49 49  0     1  0  0  0  0  0999 V2000
    1.2900    1.3757    2.0897 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -2.5715   -0.0845 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0613    2.4051   -1.6997 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.5070    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -0.8059    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.9588   -1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    1.5846    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.7630   -1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    2.0693   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -1.8171   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    2.3834   -1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3005   -2.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    3.7638   -1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    1.9024    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.3233   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4674   -1.4933   -0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6017    0.3684    0.9619 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0204   -1.0594   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1385    0.6759    0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1416   -2.2353   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    1.6358    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    1.5230    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    0.0962    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.4736    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.9021    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -4.1737    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.3927   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -2.3243   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.2699    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.3003   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.4330   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.9935   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.6945   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -1.4637    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.2294   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.1599    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.2068    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.8566    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -0.5568    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.0891    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -2.5287   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.1595    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.4803    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.9362    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -2.5492    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -4.0325    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -4.7636   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -4.6978    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    2.5639   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
 11 49  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GMMLNKINDDUDCF-RFOBZYEESA-N/SDF?record_type=3d

> <SMILES>
C[S+]([O-])CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

> <INCHI_KEY>
GMMLNKINDDUDCF-RFOBZYEESA-N

> <FORMULA>
C12H23NO10S3

> <MOLECULAR_WEIGHT>
437.49

> <EXACT_MASS>
437.048409467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.439981827955364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.67692877143517

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675793670518

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7136513569538323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44263264665621455

> <JCHEM_POLAR_SURFACE_AREA>
183.18

> <JCHEM_REFRACTIVITY>
93.619

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$