3D structure for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide (DB07217)

766948
  -OEChem-10051720583D

34 36  0     0  0  0  0  0  0999 V2000
    1.3813    1.6241   -0.1506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.5700   -0.9224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    2.1650   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.0575    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -3.4281    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.2151   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.2157    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.0703    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651    1.9392   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -0.3348    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.0376   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.9058    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    0.0469    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.2989    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.9683   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.5393    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -0.7229   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    1.4203    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -1.1226   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    1.0205    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.2508    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.6868   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.1752   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.7874   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.1764    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -1.3443    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.9995   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    2.2388   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.8513    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.0069    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.4111    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -2.1126   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    1.6986    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941   -0.5622    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1C(=O)NC1=C(C#N)C2=C(CCCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

> <INCHI_KEY>
YVYPYORTKAIUGJ-UHFFFAOYSA-N

> <FORMULA>
C16H13FN2OS

> <MOLECULAR_WEIGHT>
300.351

> <EXACT_MASS>
300.073261943

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0770536888772364e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.797238207708382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.595060297

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.967761736170464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.958594603752041

> <JCHEM_POLAR_SURFACE_AREA>
52.89

> <JCHEM_REFRACTIVITY>
81.2155

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-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-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide (DB07217)

Structure for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide (DB07217)