58516166
  -OEChem-09122216583D

 52 55  0     1  0  0  0  0  0999 V2000
    4.0580   -1.5316   -0.4229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.8061    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.4650   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    2.2247    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    1.4978    1.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.1146   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.2370   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.8027    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.0116   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -2.4358    0.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8275    1.3324    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    1.5335   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -3.5673   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -1.7570    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    2.7670    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.6991    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -1.1500    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.1255    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    0.1328   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.7292    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    1.1554    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -0.4067   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    1.6673   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    0.0955   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200    1.1165   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    0.5903   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.4504   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    0.1342    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.6540    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8762   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.4887   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -2.8433    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.4986    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    1.8856    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.2331   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.7109   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -3.1911   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -4.1305   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -4.2753   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844    3.3270    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    3.4727   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    1.9820    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.2220    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.4966   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -2.0842    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.3794    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.8610    3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    2.2133    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.2028   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.4621   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.3169   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711    1.4916   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 46  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWMHYQATSBWUNT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$