Mrv1909 09122220582D          

 25 28  0  0  0  0            999 V2000
    1.2279   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.8160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -2.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16911

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1SC2(CN1C(=O)CCC1=CNC3=C1C=CC=C3)CCN(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3OS/c1-15-23(14-20(25-15)9-11-22(2)12-10-20)19(24)8-7-16-13-21-18-6-4-3-5-17(16)18/h3-6,13,15,21H,7-12,14H2,1-2H3

> <INCHI_KEY>
XWMHYQATSBWUNT-UHFFFAOYSA-N

> <FORMULA>
C20H27N3OS

> <MOLECULAR_WEIGHT>
357.52

> <EXACT_MASS>
357.187483675

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9810858160065216

> <JCHEM_AVERAGE_POLARIZABILITY>
40.552794798981466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl}-3-(1H-indol-3-yl)propan-1-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.266099813666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.16524748980521

> <JCHEM_PKA_STRONGEST_BASIC>
8.714919137595443

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
105.00349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16911

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AF-710B

> <SYNONYMS>
1-(2,8-dimethyl-1-thia-3,8-diazaspiro(4.5)dec-3-yl)-3-(1h-indol-3-yl)propan-1-one; 1-(2,8-Dimethyl-1-Thia-3,8-Diazaspiro[4.5]Dec-3-yl)-3-(1H-Indol-3-yl)Propan-1-one; 1-propanone, 1-(2,8-dimethyl-1-thia-3,8-diazaspiro(4.5)dec-3-yl)-3-(1h-indol-3-yl)-; Anavex 3-71; ANAVEX3-71

$$$$