3D structure for TK216 (DB17414)

121268274
  -OEChem-01052316353D

40 43  0     1  0  0  0  0  0999 V2000
    0.0907   -0.6041    2.5448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -2.7369   -1.6998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.5280    2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    2.5582   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.3619   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.2419   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -0.1948   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -1.6417   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -0.6160    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.2384   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.1914    0.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4336    1.2654    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.3886   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    2.0181    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -0.2945    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.0384   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.4696   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.7945   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    1.4663   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.6653    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.0113   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.1452    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.1337   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.5073    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.9969    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.3348   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -2.0533   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -2.3546    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -0.3356    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -0.6459    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    2.0606    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    3.0624    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.7699    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -1.1886   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    2.4960    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.4917   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    0.1103   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    2.4944    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -3.2121    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -4.0628   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 21  2  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=NC2=C(Cl)C=CC(Cl)=C2C1(O)CC(=O)C1=CC=C(C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24)

> <INCHI_KEY>
ZWHNLSHDLKIXOG-UHFFFAOYSA-N

> <FORMULA>
C19H15Cl2NO3

> <MOLECULAR_WEIGHT>
376.23

> <EXACT_MASS>
375.0428987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.346772883071135e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34012505829108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-cyclopropylphenyl)-2-(4,7-dichloro-2,3-dihydroxy-3H-indol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.618914022333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792600195362725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7829874771962397

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5315327077710257

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
98.24219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic 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 TK216 (DB17414)

Structure for TK216 (DB17414)