Mrv1652303232020112D          

 28 31  0  0  0  0            999 V2000
 9998.9167 9999.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7754 9997.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610000.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3421 9999.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6291 9998.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0536 9998.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.341910000.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627410000.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6274 9999.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3419 9998.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6293 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3438 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9999.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.056410000.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0564 9999.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8410 9998.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3259 9999.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.841010000.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.841010001.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.554610001.5638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.967110002.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.142110002.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.268210001.1534    0.0000 O   0  0  0  0  0  0  0  0  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
 11 12  1  0  0  0  0
  9  5  1  6  0  0  0
 12 10  1  0  0  0  0
 10  4  1  1  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15  2  2  0  0  0  0
 18  1  1  1  0  0  0
  9 18  1  0  0  0  0
 17 11  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  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 10 20  1  0  0  0  0
 20  6  1  6  0  0  0
  7 19  1  0  0  0  0
 19  3  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0063729

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
GSLOLTKGVZFNKZ-DYKIIFRCSA-N

> <FORMULA>
C19H26O5S

> <MOLECULAR_WEIGHT>
366.47

> <EXACT_MASS>
366.150095111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.057660626108614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
3.418232555333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.863601322989993

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2478458620863409

> <JCHEM_PKA_STRONGEST_BASIC>
-5.002230372655687

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
95.51489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063729

> <GENERIC_NAME>
Boldenone 17-sulfate

$$$$