Mrv1652303102017002D          

 33 36  0  0  0  0            999 V2000
 9999.6371 9999.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.774210001.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7742 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4958 9997.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7813 9998.1942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3698 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1948 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0648 9997.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6371 9997.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0627 9999.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3490 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9240 9999.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9999.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9998.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9240 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6356 9999.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6356 9998.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3501 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0646 9998.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.062510000.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.348010000.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3480 9999.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0625 9999.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.773310000.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7732 9999.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5579 9999.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0427 9999.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556010001.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.270810001.7680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.682710002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.858810002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.983410001.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.557910000.5261    0.0000 C   0  0  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14  4  1  6  0  0  0
 15 17  1  0  0  0  0
 17  9  1  6  0  0  0
 12 16  1  0  0  0  0
 16  1  1  1  0  0  0
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 23 10  1  1  0  0  0
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 29 32  1  0  0  0  0
 33 28  1  1  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 20 24  1  0  0  0  0
 24  2  1  1  0  0  0
 23 25  1  0  0  0  0
 25  3  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096249

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=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/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
JHFAETDERBWUOO-KHOSGYARSA-N

> <FORMULA>
C19H32O8S2

> <MOLECULAR_WEIGHT>
452.58

> <EXACT_MASS>
452.153860338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77345369895992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
3.313728367

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9991337980662021

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6032029331196727

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
104.61479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096249

> <GENERIC_NAME>
5alpha-Androstan-3alpha,17beta-diol disulfate

$$$$