9906855
  -OEChem-10061700303D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.0536   -0.6011   -1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077    2.7491    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.1467    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.3965    1.4450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.3766   -0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.8233    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -1.1370   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -1.6147   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.8289   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.3198   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.2181    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    0.6900    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.2399   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    1.0614   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.6715   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    0.5000   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -2.5617   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    1.5223    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.9618    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -3.2676    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.9376   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    1.2245    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647    1.2130   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3066    3.2024    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -2.0034   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.5407   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -0.1116    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733   -1.0397   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    1.8422   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456    0.9475   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    0.3252    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0478   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    0.3786   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.1445   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -2.9807    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196    0.7638    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681    1.6657    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    0.9700    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -4.2418    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.9312   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    1.4415    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    1.4210   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768    3.3781    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1227    2.4763    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094    4.1461    0.5977 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
  3 25  1  0  0  0  0
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  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
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 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCCOC1=CC=NC(C[S@@](=O)C2=NC3=CC=CC=C3N2)=C1C

> <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)/t25-/m1/s1

> <INCHI_KEY>
YREYEVIYCVEVJK-RUZDIDTESA-N

> <FORMULA>
C18H21N3O3S

> <MOLECULAR_WEIGHT>
359.443

> <EXACT_MASS>
359.130362243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027459927736316844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.48080955340534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-[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>
17.33086715965504

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710821346507

> <JCHEM_PKA_STRONGEST_BASIC>
4.23997374588058

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
98.06680000000001

> <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

$$$$