Mrv1652304202021552D          

 27 30  0  0  0  0            999 V2000
10002.142910001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8648 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1504 9998.5388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7163 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4308 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.715110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7151 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4296 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0054 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2910 9999.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9999.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2909 9998.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0054 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928810000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.144210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1441 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9287 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413610000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  6  0  0  0
 11 15  1  0  0  0  0
 15  7  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19  2  1  0  0  0  0
 14 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 15 24  1  0  0  0  0
 24  9  1  6  0  0  0
 12 23  1  0  0  0  0
 23  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0136896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

> <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-ZBRFXRBCSA-N

> <FORMULA>
C18H24O5S

> <MOLECULAR_WEIGHT>
352.45

> <EXACT_MASS>
352.134445047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67558990029048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.5651662921682763

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8036725894714207

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8283239115151505

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
89.89649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0136896

> <GENERIC_NAME>
Estradiol-17beta 3-sulfate

$$$$