3D structure for N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA (DB07781)

3000505
  -OEChem-10051721083D

40 41  0     0  0  0  0  0  0999 V2000
   -0.9760   -3.8084   -0.9100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.8721    1.6384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    3.1296    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -2.4326    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.0363   -1.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.5187    0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0277   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.2828   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.2293    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.4371    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    0.4738   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4920    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.1175   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.7036   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.5165    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    0.6680   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    3.2874   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -1.2614    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    3.8798    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -0.2278    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    0.0367    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.7298    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.7410   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -0.4838   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -0.5571   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    0.4730    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.1438    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -1.9330    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -3.1481    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    2.1664   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.3106   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.8651    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3295   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    3.9607   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    4.0107    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.8521    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    3.2359    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.3683    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.8420    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -2.3755   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)

> <INCHI_KEY>
PQSCCWFMTRVFDA-UHFFFAOYSA-N

> <FORMULA>
C16H16FN5OS

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.105959054

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004720449200130002

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22952758404946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.390961533333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.297152494011268

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.20685149451877

> <JCHEM_PKA_STRONGEST_BASIC>
3.6747596788022556

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
94.42459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-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-NITRILOMETHYL-PYRIDYL]-THIOUREA (DB07781)

Structure for N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA (DB07781)