3D structure for 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE (DB07276)

9543521
  -OEChem-10051720593D

44 45  0     0  0  0  0  0  0999 V2000
    1.4159    1.6333    0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.9840   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.6021   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -3.0798    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.8694    1.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.1470    0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5887    0.2387   -1.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.3676    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -1.1155    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.9753    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.0260    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.3417   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.6596   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    1.0011   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -1.8883    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -1.4672    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -2.4211   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.2518   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.6118   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.9722   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.0042    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    2.4223    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -0.2245   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    3.8705    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -0.1428   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.7845    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.1918    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.0723    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.0846    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.7007   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    1.5910   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -3.4809   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -2.6945   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    3.1185   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.6117    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    3.3798    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    2.3001   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.1564    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243    0.1114   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987   -0.8916   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.6040   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    4.0227    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    4.1604   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    4.5319    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)

> <INCHI_KEY>
VEGKZYFYGCWXMN-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4

> <MOLECULAR_WEIGHT>
341.3612

> <EXACT_MASS>
341.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4855055512897345e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48477410056214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.2745610680000006

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.604515440381252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4047081468010045

> <JCHEM_POLAR_SURFACE_AREA>
93.47000000000003

> <JCHEM_REFRACTIVITY>
92.29010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE (DB07276)

Structure for 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE (DB07276)