16041426
  -OEChem-10242215113D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.3740    3.4816   -1.8915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.8419   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.5615    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.4849   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -2.4312    1.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.5219    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.7972    1.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.3556    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.7060   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4630   -2.0046    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -1.3060   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -3.8343   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.8803   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.1830    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.6483    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058    0.3294    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.6810    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -0.0209   -2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698    1.3165   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    0.2878    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.1510    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    2.0471    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    2.2618   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    1.2330    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564    2.2200    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    1.0230    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    2.8341    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -3.2081    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -3.4334   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -4.5749   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.3389   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.3310   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.3512   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.4372   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    1.0700   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.3626   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -0.4653    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.9096   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    2.4970    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    1.2010    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608    2.9503    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    0.6600   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    3.9055    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 18 33  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
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 21 38  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](OC1=NN=C(N1C)C1=CC=NC=C1)C1=NOC(=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1

> <INCHI_KEY>
SXWHYTICXCLKDG-GFCCVEGCSA-N

> <FORMULA>
C19H16ClN5O2

> <MOLECULAR_WEIGHT>
381.82

> <EXACT_MASS>
381.0992525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007787957202895308

> <JCHEM_AVERAGE_POLARIZABILITY>
38.735170302277936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3622025716666673

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8925612278459623

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
112.85170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$