Mrv2304 08142319292D          

 34 38  0  0  1  0            999 V2000
    0.4164    0.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.5843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5996   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    1.3545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7003    1.2417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3767    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -0.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6759   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.7295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6680   -1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.5345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5517    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.2440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9274    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -1.4556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -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  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 13  5  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
DBMET00951

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC=C(C3=CC=C[N+]([O-])=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/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)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,27,28,29)/t18-,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
AEEMBGRHVQPUBV-VJLLXTKPSA-N

> <FORMULA>
C24H31NO5S

> <MOLECULAR_WEIGHT>
445.57

> <EXACT_MASS>
445.192294276

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02374235176729944

> <JCHEM_AVERAGE_POLARIZABILITY>
48.89134496759429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.5078916298371048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3646630141233358

> <JCHEM_PKA_STRONGEST_BASIC>
1.1330621114482853

> <JCHEM_POLAR_SURFACE_AREA>
90.53999999999999

> <JCHEM_REFRACTIVITY>
120.60649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-oxide abiraterone sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00951

> <NAME>
N-oxide abiraterone sulfate

> <UNII>
17QH3E7BV9

$$$$