3085201
  -OEChem-08311818333D

 50 53  0     1  0  0  0  0  0999 V2000
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    3.9831    0.6641    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091    0.4168   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    1.2434    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017   -1.0115   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.9931   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8925   -0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5480    0.2903    0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7086   -0.9028    0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4226    0.4164   -0.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8812    1.5903   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.0270   -0.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6174   -2.0996    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    1.6697    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.4748    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0375   -1.5537   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.1109   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.3241    1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -2.0994    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.8011    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    1.7297   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    1.6784    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.8202   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    0.4325   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.7917   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -0.9587    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.4089   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.6544   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.4632    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.2284   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -2.9218   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -2.4830    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.8346    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    2.5605   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.5443    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.8383    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.9932   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -3.0435    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -2.1082   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -0.5660    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.1910    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.3990    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.2454    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -2.9554    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    1.8397   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    2.6277    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    2.5526   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.6821    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212   -1.7450   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    2.1656    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3 24  2  0  0  0  0
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  7  8  1  0  0  0  0
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 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SKZMVWBZTQNCKW-IZPLOLCNSA-N/SDF?record_type=3d

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h10,13-17H,2-9H2,1H3,(H,20,21,22)/t13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
SKZMVWBZTQNCKW-IZPLOLCNSA-N

> <FORMULA>
C18H26O5S

> <MOLECULAR_WEIGHT>
354.46

> <EXACT_MASS>
354.150095111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16237785223431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
3.1203619456666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.251403083616918

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3091862339229623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.728304411295682

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
89.94649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$