Mrv1909 02072021152D          

 33 36  0  0  0  0            999 V2000
   -2.5431    2.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    0.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3615   -0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3531   -1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0759    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759   -1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -1.8147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  2  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 26  7  1  0  0  0  0
 20 22  1  0  0  0  0
 20  8  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 11  7  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 33  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
 24 25  1  1  0  0  0
 26 27  1  6  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001878

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999998213544

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77279771961358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid; piperazine

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945283

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099833

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
89.07419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001878

> <NAME>
Estropipate

> <DRUG_DRUGBANK_ID>
DB04574

> <DRUG_NAME>
Estrone sulfate

> <CAS_NUMBER>
7280-37-7

> <UNII>
SVI38UY019

$$$$