3D structure for N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA (DB07797)

3000541
  -OEChem-10051721093D

39 40  0     0  0  0  0  0  0999 V2000
    5.4083    0.5825    0.1690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    3.8084    0.9472 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.8862   -1.6718 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -3.1515   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.4079   -0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.0878    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.5527   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    2.0910    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.1954   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    1.4224   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.5038    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.5197   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -2.1492    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.7492    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.5216   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.7231    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -3.3086    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.3185   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -3.8842   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    0.3110   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.0746   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    0.8452   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    1.8320    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    0.5112    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -0.4996   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    1.9076   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.1436   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    3.1048   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -2.2159    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.3768    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -3.9908    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.3507    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8934   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -4.0199   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -4.8513   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -3.2255   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.2865   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.7129   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.4672    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(Cl)C=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)

> <INCHI_KEY>
VEBKSFPYWMOUBR-UHFFFAOYSA-N

> <FORMULA>
C15H16ClFN4OS

> <MOLECULAR_WEIGHT>
354.83

> <EXACT_MASS>
354.071737756

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00047309590661231076

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46215066705767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1389100213333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.311734912131715

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.213973875907774

> <JCHEM_PKA_STRONGEST_BASIC>
3.6757167222657894

> <JCHEM_POLAR_SURFACE_AREA>
59.07000000000001

> <JCHEM_REFRACTIVITY>
93.50779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA (DB07797)

Structure for N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA (DB07797)