Mrv0541 11221314152D          

 23 26  0  0  0  0            999 V2000
   20.5461  -11.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5496  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2619  -12.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1359  -11.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8303  -12.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -10.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8446  -10.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9777  -11.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2619  -13.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6793  -11.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8303  -13.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9814  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2764   -9.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8519   -9.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6901  -12.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5461  -13.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1395   -9.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8807  -12.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4209   -9.8158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0008   -9.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8813  -10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7192  -10.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  3 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01320

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=C1C=C(OS(O)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO4S/c18-22(19,20)21-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17H,1-3,6-9H2,(H,18,19,20)/t13-,15+,16+/m1/s1

> <INCHI_KEY>
KYOWUZONPGRBFN-KBMXLJTQSA-N

> <FORMULA>
C16H21NO4S

> <MOLECULAR_WEIGHT>
323.407

> <EXACT_MASS>
323.119128855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006404917159665846

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01867074147668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,9S,10S)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.2710972693199714

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.560827526393803

> <JCHEM_PKA_STRONGEST_BASIC>
10.193207033608303

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
82.77799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01320

> <NAME>
3-Hydroxymorphinan sulfate

$$$$