Mrv1572004221606142D          

 30 33  0  0  1  0            999 V2000
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6320    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 19 25  1  6  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 20 26  1  1  0  0  0
 27 21  2  0  0  0  0
 28 12  1  0  0  0  0
 22 28  1  1  0  0  0
 19 29  1  1  0  0  0
 20 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12704

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2(CCCO2)C[C@]1([H])N1CCCC1)N(C)C(=O)CC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1

> <INCHI_KEY>
NYKCGQQJNVPOLU-ONTIZHBOSA-N

> <FORMULA>
C22H30Cl2N2O2

> <MOLECULAR_WEIGHT>
425.39

> <EXACT_MASS>
424.1684336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.999888797244324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.811584052333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.755807213758493

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
114.04199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiradoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12704

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Spiradoline

> <SYNONYMS>
Spiradoline

$$$$