9568614
  -OEChem-10051719223D

 43 45  0     1  0  0  0  0  0999 V2000
    0.2801    0.7535   -0.8506 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6794   -1.1955   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.2558   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -0.0818    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.0087   -0.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.8258    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    1.3690    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.0051    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.2481    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.6395   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2748   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.3372   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.3558   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.8042    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.7892    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -1.8613   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.6215   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    1.6116    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -1.7280    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.3087    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -1.4632    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.1374    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -2.2501   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    1.1125   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.0732    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.4397    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.8900   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.6273   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -2.3358   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -2.6038   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    1.5331   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.5190    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.6280    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.1719    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.1997    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    0.5540    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    0.9493   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -2.8473   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -2.8986    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829   -1.8494    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    2.0067    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.1319   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705    1.1140   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
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 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
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 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

> <INCHI_KEY>
SUBDBMMJDZJVOS-DEOSSOPVSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003795862616170749

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81045554434655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31481098320049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.6623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$