Mrv0541 02231218082D          

 39 42  0  0  1  0            999 V2000
    9.2396    6.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.5259    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9763    4.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    4.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    3.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548    7.0421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4190    6.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602    6.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624    4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0775    5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 37  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 26  2  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  2  0  0  0  0
  8 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
DB05340

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)C1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1

> <INCHI_KEY>
RWFZSORKWFPGNE-UHFFFAOYSA-M

> <FORMULA>
C28H31NaO9S

> <MOLECULAR_WEIGHT>
566.595

> <EXACT_MASS>
566.158647955

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000024535590317

> <JCHEM_AVERAGE_POLARIZABILITY>
55.75296201511971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-[(2-{1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethoxy)carbonyl]benzene-1-sulfonate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.8067980463159511

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.612638465835245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.518245942415682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437470617395

> <JCHEM_POLAR_SURFACE_AREA>
158.1

> <JCHEM_REFRACTIVITY>
137.81609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05340

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ATL-2502

$$$$