Mrv0541 02231219562D          

 24 27  0  0  1  0            999 V2000
   14.1457  -16.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145  -15.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2020  -16.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770  -16.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645  -15.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770  -15.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645  -14.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1395  -14.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270  -15.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019  -15.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894  -15.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644  -15.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519  -15.2654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664  -14.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375  -15.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394  -14.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019  -16.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270  -16.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1395  -15.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020  -15.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7540  -14.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5077  -14.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -15.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0346  -16.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  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
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  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  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00567

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14?,15?,16?,17-,18-/m1/s1

> <INCHI_KEY>
QZIGLSSUDXBTLJ-QGPAGSFOSA-N

> <FORMULA>
C18H24O5S

> <MOLECULAR_WEIGHT>
352.445

> <EXACT_MASS>
352.134444568

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999835805943

> <JCHEM_AVERAGE_POLARIZABILITY>
37.596550173533025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,11aR)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.5651662921682763

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.803672589471421

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8283239115151504

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
89.89649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00567

> <NAME>
Estradiol-17beta 3-sulfate

> <UNII>
4NKQ3751P6

$$$$