5029
  -OEChem-10051719303D

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   -4.0107   -0.5597   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703    2.5194   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -2.6323   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.7188   -0.8340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.8601    0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.4294    1.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.6330    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -1.2332    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.5614   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1619   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.2778   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.1951   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -0.2537    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    0.9663   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    1.1708    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.7595   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.3954    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0669    1.3659    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    0.2504   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.9822    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    2.2745    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    1.3558    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    2.3508    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304    2.9120    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.4588    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.9793    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.0486    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -1.1152    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    1.8075   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341    0.7761   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.5672   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.5298   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.0953   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.7151   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -2.8981    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7914    0.5429    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    1.5857    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -0.5231   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -3.9451    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    3.0528    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.4411    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    3.1979    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.1611    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5827    2.1176    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2488    3.8012   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
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 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
YREYEVIYCVEVJK-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O3S

> <MOLECULAR_WEIGHT>
359.443

> <EXACT_MASS>
359.130362243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027459927736316835

> <JCHEM_AVERAGE_POLARIZABILITY>
39.636900336108866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.0907432303333326

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.330867159655035

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710821346505

> <JCHEM_PKA_STRONGEST_BASIC>
4.23997374588058

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
98.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$