Mrv1652303102017002D          

 29 32  0  0  0  0            999 V2000
 9999.636810000.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.775610001.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7756 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4960 9998.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7810 9998.5377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3671 9999.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1928 9999.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0619 9998.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.063510000.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3493 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3499 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0644 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.063010001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.348510000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3485 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0630 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9234 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2089 9999.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2089 9998.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9234 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6379 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6379 9999.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.047110000.1996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.562110000.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.777510000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7775 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5621 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.817010001.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.872110000.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 23 29  1  6  0  0  0
 19  4  1  1  0  0  0
 22  1  1  1  0  0  0
 21 11  2  0  0  0  0
 15 10  1  6  0  0  0
 15 22  1  0  0  0  0
 12 16  1  0  0  0  0
 16  9  1  1  0  0  0
 16 26  1  0  0  0  0
 26  3  1  6  0  0  0
 13 25  1  0  0  0  0
 25  2  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096239

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <INCHI_KEY>
ALBNSVAJDFJRKQ-DNKQKWOHSA-N

> <FORMULA>
C19H28O6S

> <MOLECULAR_WEIGHT>
384.49

> <EXACT_MASS>
384.160659796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.692100407087594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
2.545624902666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.382196791349624

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632757272512883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064184958879894

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
96.14289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096239

> <GENERIC_NAME>
16alpha-Hydroxy DHEA 3-sulfate

$$$$