Mrv1652303102017002D          

 29 32  0  0  1  0            999 V2000
   13.9473   -5.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -5.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8038   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -5.2944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3749   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -6.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2329   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9473   -3.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5183   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -3.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -5.2944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459   -5.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
 24 18  1  0  0  0  0
 18  1  1  0  0  0  0
 16 20  1  0  0  0  0
 16  2  1  0  0  0  0
  1  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 22  6  1  0  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4 11  1  6  0  0  0
 22 14  1  0  0  0  0
 24 22  1  0  0  0  0
 24 12  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096243

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
ZMITXKRGXGRMKS-LUJOEAJASA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.5

> <EXACT_MASS>
370.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49899089441635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.8222703046666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.961719950339404

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307185708846694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645879362316

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.80069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096243

> <GENERIC_NAME>
Epiandrosterone sulfate

$$$$