4594
  -OEChem-10051719123D

 43 45  0     1  0  0  0  0  0999 V2000
    0.2799    0.7535   -0.8523 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6802   -1.1956   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.2559   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.0818    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.0085   -0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.8269    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.3692    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.0049    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.2489    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.6385   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2739   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.3371   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.3553   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -0.8048    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    0.7890    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.8598   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    0.6219   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    1.6113    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.7284    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.3083    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -1.4631    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    1.1362    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -2.2506   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6184    1.1125   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.0730    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.4398    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.8901   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.6254   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.3342   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -2.6025   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    1.5336   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    2.5182    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -2.6284    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290   -2.1717    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    2.1983    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.5521    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    0.9483   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -2.8477   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -2.8993    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -1.8507    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    2.0066    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108    1.1318   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    1.1144   -1.5167 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
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
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 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 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
 23 40  1  0  0  0  0
 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>
DB00338

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <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)

> <INCHI_KEY>
SUBDBMMJDZJVOS-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000836858564302735

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45452081435165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28847920995732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436991

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.66229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$