Mrv1572004121620132D          

 33 36  0  0  0  0            999 V2000
   -4.2586   -2.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0125    0.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7000    0.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4125    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1251    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    2.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12 18  1  0  0  0  0
 13  1  1  0  0  0  0
 14 23  2  0  0  0  0
 15  1  2  0  0  0  0
 16  1  2  0  0  0  0
 17 19  2  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 21  1  1  0  0  0  0
 22  8  2  0  0  0  0
 23 19  1  0  0  0  0
  2 24  1  1  0  0  0
  5 25  1  6  0  0  0
  4 26  1  1  0  0  0
  3 27  1  6  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
  3  2  1  0  0  0  0
 20  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 29 33  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 32 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016694

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CNCCN1.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5S.C4H10N2/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;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1

> <INCHI_KEY>
HZEQBCVBILBTEP-ZFINNJDLSA-N

> <FORMULA>
C22H32N2O5S

> <MOLECULAR_WEIGHT>
436.57

> <EXACT_MASS>
436.203193312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84092288483177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid; piperazine

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95753456331333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945287

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099832

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
89.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen; piperazine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Estropipate

> <CAS>
7280-37-7

$$$$