Mrv1718011211713222D          

 31 36  0  0  0  0            999 V2000
   -0.1046   -0.3598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3092    0.3513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9278   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3372   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141    1.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.7913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -2.5043    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  8  1  0  0  0  0
 15  5  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
  2 22  1  1  0  0  0
 23 21  2  0  0  0  0
 24 11  2  0  0  0  0
 25 15  1  0  0  0  0
  4 26  1  1  0  0  0
 16  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 20 11  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
  7 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01859

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OS(O)(=O)=O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO6S/c1-12-6-7-21(23)16-10-14-4-5-15(28-29(24,25)26)18-17(14)20(21,19(12)27-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23H,1-3,6-11H2,(H,24,25,26)/t16-,19+,20+,21-/m1/s1

> <INCHI_KEY>
RLONCJTWKMEFAK-MBPVOVBZSA-N

> <FORMULA>
C21H25NO6S

> <MOLECULAR_WEIGHT>
419.49

> <EXACT_MASS>
419.140258703

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.68093516851546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-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>
0.44

> <JCHEM_LOGP>
0.4752877203156538

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.567655398020577

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.921492327493386

> <JCHEM_PKA_STRONGEST_BASIC>
9.721645440324217

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
105.2013

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-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>
DBMET01859

> <NAME>
Nalmefene 3-O-sulfate

$$$$