Mrv1909 08142016402D          

 28 31  0  0  0  0            999 V2000
   -1.6069   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8421   -2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8062   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.2312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16  1  1  1  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  6  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  1  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03206

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CNCC[C@]2(CCO[C@]3(CCC(O)C3)C2)C2=NC=CC=C2)SC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O3S/c1-26-18-6-13-28-19(18)15-23-11-8-21(20-4-2-3-10-24-20)9-12-27-22(16-21)7-5-17(25)14-22/h2-4,6,10,13,17,23,25H,5,7-9,11-12,14-16H2,1H3/t17?,21-,22+/m1/s1

> <INCHI_KEY>
SZOQKBVDLSSORA-RRNUJPESSA-N

> <FORMULA>
C22H30N2O3S

> <MOLECULAR_WEIGHT>
402.55

> <EXACT_MASS>
402.197714008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928244621088012

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53107240081222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,9R)-9-(2-{[(3-methoxythiophen-2-yl)methyl]amino}ethyl)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-2-ol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.4961935716666663

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.163177957369472

> <JCHEM_PKA_STRONGEST_BASIC>
9.123036552394437

> <JCHEM_POLAR_SURFACE_AREA>
63.61

> <JCHEM_REFRACTIVITY>
110.6005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03206

> <NAME>
Oxy-oliceridine

$$$$