46184986
  -OEChem-07182215423D

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    6.2219    0.4353   -1.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8605    1.4498    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    0.6402   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    1.6335    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550    1.8028    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.2803   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.0370   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.2450    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.4268   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -1.8659    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -2.0387    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.2566    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.5362    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -0.1952    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -1.9796   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.6550   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -1.0495   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    2.0657    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    4.2868   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.6578    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    1.2746   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    2.3813    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    1.2869    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247   -0.2810    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.8097   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    0.7642    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    2.5094    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.7425    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    1.8759    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.6789   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567   -0.6340   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0882   -2.0405    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C3N=C(N[C@@H]4CCCC[C@H]4O)SC3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1

> <INCHI_KEY>
ADZBMFGQQWPHMJ-RHSMWYFYSA-N

> <FORMULA>
C20H22N4O3S

> <MOLECULAR_WEIGHT>
398.48

> <EXACT_MASS>
398.141261758

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0006793663969793

> <JCHEM_AVERAGE_POLARIZABILITY>
42.552293303664015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{[(1R,2R)-2-hydroxycyclohexyl]amino}-1,3-benzothiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.7376482640000006

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.242031370012281

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.682485231564383

> <JCHEM_PKA_STRONGEST_BASIC>
3.610712991940256

> <JCHEM_POLAR_SURFACE_AREA>
96.37

> <JCHEM_REFRACTIVITY>
106.85849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$