3D structure for 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID (DB04644)

5326886
  -OEChem-10051720393D

49 50  0     0  0  0  0  0  0999 V2000
    6.3919    1.7786   -1.7056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -1.9304    0.9979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    0.0865   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    0.6079    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    2.0114   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5983   -0.6886    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.3442    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -0.2432   -0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    0.3322    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.2589   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -1.3423   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -0.0159   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.1828   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    0.6675   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    0.0846   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.1436   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    1.0601   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -2.4970   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -2.6775   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483    0.6622    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.8191   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1544    0.1073    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.3834    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    1.1207    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650    0.6149   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.5630    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -0.1001   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -1.2780    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -1.0467    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4789    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.7513   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822    0.2691   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -1.0076    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    2.1191   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.0046   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -3.1653   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -2.2900   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -3.0179   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.7094   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -2.8577    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -3.5311   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2903    0.4188    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122    1.7510    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.1665   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.6738   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.7518    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    0.0789   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -2.0117    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8065    0.2532    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 49  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
FCEMCUPAYRPTLS-UHFFFAOYSA-N

> <FORMULA>
C20H20Cl2N2O5

> <MOLECULAR_WEIGHT>
439.289

> <EXACT_MASS>
438.074927174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992134560833593

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50254140307261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.801111509

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.947053538350811

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282985176261296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834393155604564

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
111.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-03 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 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID (DB04644)

Structure for 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID (DB04644)