3D structure for 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID (DB07034)

3506204
  -OEChem-10051720553D

38 40  0     0  0  0  0  0  0999 V2000
   -4.7888   -0.3294    0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -0.3950   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    2.6636   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2243    1.8948   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481    1.7503    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -0.2839   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -0.4141    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.2560    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.2267    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.2348   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.1036    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    0.0912   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.9698    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.2632    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -2.2843   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    0.4451    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.4110   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -0.6031    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.6505   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.9429    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9838   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    0.8871    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    0.7982   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.7320   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402    0.6092    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -3.3013    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -3.3179   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    1.4886    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.4052   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -2.7456    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -2.7968   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860    1.6847    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    1.1445   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    1.6162   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.0406    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    3.6313   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    1.8216   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    1.6548    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4 24  1  0  0  0  0
  4 37  1  0  0  0  0
  5 25  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON=C1C2=CC(OCC(O)=O)=CC=C2C2=C1C=C(OCC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)

> <INCHI_KEY>
VOKATEXROYSXDW-UHFFFAOYSA-N

> <FORMULA>
C17H13NO7

> <MOLECULAR_WEIGHT>
343.2876

> <EXACT_MASS>
343.069201775

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9412461261552476

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20083196232708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.569383795500876

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5523306975250146

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.956263165712888

> <JCHEM_PKA_STRONGEST_BASIC>
1.5583443456855373

> <JCHEM_POLAR_SURFACE_AREA>
125.65

> <JCHEM_REFRACTIVITY>
84.62899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 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 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID (DB07034)

Structure for 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID (DB07034)