Mrv1909 08112000182D          

 27 30  0  0  0  0            999 V2000
   -1.6067   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -1.0318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8061   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    1.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.2312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    2.4661    0.0000 C   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  0  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  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14881

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CNCC[C@]2(CCOC3(CCCC3)C2)C2=NC=CC=C2)SC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1

> <INCHI_KEY>
DMNOVGJWPASQDL-OAQYLSRUSA-N

> <FORMULA>
C22H30N2O2S

> <MOLECULAR_WEIGHT>
386.55

> <EXACT_MASS>
386.202799388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928244846674812

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58973834516037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.955706104666666

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.12303702671672

> <JCHEM_POLAR_SURFACE_AREA>
43.379999999999995

> <JCHEM_REFRACTIVITY>
108.97460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14881

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oliceridine

> <SYNONYMS>
Oliceridine

> <PRODUCTS>
Olinvyk

> <INTERNATIONAL_BRANDS>
Olinvo; Olinvyk

$$$$