3D structure for 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE (DB08000)

11660035
  -OEChem-10051721123D

32 34  0     0  0  0  0  0  0999 V2000
    1.4900   -1.2232   -0.3622 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -1.9347   -1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -1.7367    0.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.5719   -0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -3.8021   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    1.4348    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.6415    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    0.9347    1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    0.4078   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.7563   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.6274   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.3673   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    1.1673   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -1.6550    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.2501    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.7988   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -1.1386    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    2.5444   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    0.7310    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -3.0915    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    2.9996    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    2.0946    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.0500    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    1.7017   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -0.0083   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.8079    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    3.2925   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.0423    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    4.0632   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    2.4478    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -4.7693   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    1.6070    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  2  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

> <INCHI_KEY>
ZTJGXDGAXGWOGR-UHFFFAOYSA-N

> <FORMULA>
C14H9NO7S

> <MOLECULAR_WEIGHT>
335.289

> <EXACT_MASS>
335.009972337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999082528689456

> <JCHEM_AVERAGE_POLARIZABILITY>
30.056769640131037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3lambda6-naphtho[1,2-d][1,2]thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7975325523333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.985936321743485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7993042697986579

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
77.08200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 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 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE (DB08000)

Structure for 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE (DB08000)