3D structure for 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE (DB08791)

25229537
  -OEChem-10051721273D

34 36  0     0  0  0  0  0  0999 V2000
    1.2205   -0.6444    1.5029 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -1.4544    1.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.0433    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.2677   -0.6931 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1243   -1.3303   -1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.9333   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.4838    0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.8534   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.7443   -1.0939 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9818    2.8086    0.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.9711    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.7465    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.0066   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -2.8077    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -3.1602   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    0.3030    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.5588   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.0369    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4727   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.6093   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    1.6615   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    3.1396    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    2.9518   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.7638   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.3976    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -4.1406   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.0812    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    2.2203    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.5128   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.5315   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    4.1443    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    3.8104   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    2.7558    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    3.7191    0.5906 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  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB08791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CN=C2C=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)

> <INCHI_KEY>
USLOIFPDNUDIEG-UHFFFAOYSA-N

> <FORMULA>
C14H10N4O5S

> <MOLECULAR_WEIGHT>
346.318

> <EXACT_MASS>
346.03719014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.472883493539118e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.952429796743235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-nitrobenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9601842143333333

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.705012592229654

> <JCHEM_PKA_STRONGEST_BASIC>
1.2254781877476257

> <JCHEM_POLAR_SURFACE_AREA>
138.19000000000003

> <JCHEM_REFRACTIVITY>
83.03480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE (DB08791)

Structure for 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE (DB08791)