3D structure for {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID (DB07999)

11494891
  -OEChem-10051721123D

38 40  0     0  0  0  0  0  0999 V2000
   -1.0600    1.6392    0.5953 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    2.4448   -0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.0915    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -1.1770    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.7623   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.0308    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    2.9645   -0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.9843   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    2.3051   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    0.2858   -1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.9325    0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    0.0887    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.9592    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.2787    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -0.4893    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.0892    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -2.4783    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.3862    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    1.7242    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -3.4103   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.7718   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    1.0053    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.6874   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -4.8678   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    2.2240   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    1.7700    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    1.3420   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    2.5898    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.1209    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.5817    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -3.3233   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -3.9402   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -5.5398   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -5.8608   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    2.7019   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.9038    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    3.2782   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    2.0514   -1.0386 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  2  0  0  0  0
  9 27  1  0  0  0  0
  9 38  1  0  0  0  0
 10 27  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07999

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
IXLBOIRSEDMRPI-UHFFFAOYSA-N

> <FORMULA>
C16H11NO9S

> <MOLECULAR_WEIGHT>
393.325

> <EXACT_MASS>
393.015451645

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999044355584321

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36320911198929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.6214099166666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1024555059950485

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4998167390028643

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023994749042165

> <JCHEM_POLAR_SURFACE_AREA>
155.35000000000002

> <JCHEM_REFRACTIVITY>
87.93569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-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 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID (DB07999)

Structure for {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID (DB07999)