Mrv2304 08142319272D          

 33 37  0  0  1  0            999 V2000
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    1.3569   -0.5843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0082   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9970    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5447   -0.7295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0766   -1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5476   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1431    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5158   -1.4556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12  5  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
  2 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  1  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00788

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
LUQSJWRTYLGZJB-VJLLXTKPSA-N

> <FORMULA>
C24H31NO4S

> <MOLECULAR_WEIGHT>
429.58

> <EXACT_MASS>
429.197379656

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04150905926321646

> <JCHEM_AVERAGE_POLARIZABILITY>
47.87885862355081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
1.860979871548838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632761031982892

> <JCHEM_PKA_STRONGEST_BASIC>
4.8100355817593545

> <JCHEM_POLAR_SURFACE_AREA>
76.49000000000001

> <JCHEM_REFRACTIVITY>
117.29419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
abiraterone sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00788

> <NAME>
Abiraterone sulfate

> <UNII>
WZ5U45K71V

$$$$