3D structure for 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE (DB08441)

9952008
  -OEChem-10051721203D

36 38  0     0  0  0  0  0  0999 V2000
    5.4399   -1.2311    0.1556 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.1329   -0.5563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795   -1.5211    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.0009   -1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -2.1716   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.0187    0.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    2.3703   -0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    0.1826   -0.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    2.0541   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -2.2423    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -2.7029    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.5979   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    0.4476   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.8067   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    2.0416   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.3225    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.6547    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    2.9247    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    2.5704    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    1.5110   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.1589   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275    1.2015   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -2.6967    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -1.1646    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -3.7965    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.3873    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -3.6879   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.2832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.5667   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -2.5541    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.1213   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.0626    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    3.8882    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    3.2657    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    3.3575   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.6768   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=C2NCCCNS(=O)(=O)C3=CC=CC(NC(N=C1)=N2)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

> <INCHI_KEY>
AWSQADBSXFTFKL-UHFFFAOYSA-N

> <FORMULA>
C13H14BrN5O2S

> <MOLECULAR_WEIGHT>
384.252

> <EXACT_MASS>
383.005158054

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001979708229179364

> <JCHEM_AVERAGE_POLARIZABILITY>
33.700138082690614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-13lambda6-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3(19),4,6,14,16-hexaene-13,13-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7225771670000003

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767194730696206

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18324668549414

> <JCHEM_PKA_STRONGEST_BASIC>
3.434623213277067

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.23560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 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 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE (DB08441)

Structure for 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE (DB08441)