Mrv1718011211713382D          

 27 31  0  0  0  0            999 V2000
   -0.1047   -0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3096    0.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9289   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3388   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3144    1.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -1.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   -1.7934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -2.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
  1 12  1  1  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
  2 18  1  1  0  0  0
 19 17  2  0  0  0  0
 20 11  2  0  0  0  0
 21 14  1  0  0  0  0
  4 22  1  1  0  0  0
 15  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 16 11  1  0  0  0  0
 14 19  1  0  0  0  0
  7 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01862

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OS(O)(=O)=O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO6S/c1-9-4-5-17(19)12-8-10-2-3-11(24-25(20,21)22)14-13(10)16(17,6-7-18-12)15(9)23-14/h2-3,12,15,18-19H,1,4-8H2,(H,20,21,22)/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
RBTDUZWLLUFTSZ-ISWURRPUSA-N

> <FORMULA>
C17H19NO6S

> <MOLECULAR_WEIGHT>
365.4

> <EXACT_MASS>
365.09330851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85560863958584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,5R,13S,17S)-17-hydroxy-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.4289661226529807

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.574943948504398

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.826982067949496

> <JCHEM_PKA_STRONGEST_BASIC>
9.565481929223646

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
87.96459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R,13S,17S)-17-hydroxy-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01862

> <NAME>
Nornalmefene 3-O-sulfate

$$$$