119560
  -OEChem-10271711073D

 44 46  0     1  0  0  0  0  0999 V2000
    0.0648    0.5599   -0.7791 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.3719   -1.6082   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.0635   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    0.1144    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    1.4672   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    0.9322   -0.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.8422    0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    1.2205    1.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.1140    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    0.0702    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -0.9042    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.1859   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.3470   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.6819    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -0.7584    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.4904    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.1532   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.4015    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988    0.6794   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.5928    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    0.7754    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -0.1618    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.2782    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.4786   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208    1.2660   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -1.1617    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.4250    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    1.7670   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.9219   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.8209   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -2.7322    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.3359    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.5576   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -2.4625    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    1.3997    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -0.1378    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367   -1.9176    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -2.4340   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -0.7099   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -1.2389   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    2.1780   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330    2.1855   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    1.3345   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353    1.1669   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
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 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(CO)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)

> <INCHI_KEY>
CMZHQFXXAAIBKE-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.415

> <EXACT_MASS>
361.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43176246324565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1527379666666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.415214855701123

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294143138752593

> <JCHEM_PKA_STRONGEST_BASIC>
3.9285008509227963

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
95.437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-methoxy-6-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$