3D structure for 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE (DB08777)

98614
  -OEChem-10051721273D

24 26  0     0  0  0  0  0  0999 V2000
   -0.1814    2.2330   -0.0383 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.4586    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.5371   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.7857    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.5172    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.2757   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -1.2320   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.0223    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.2723   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.9859   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -0.1951   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.1158   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.2676    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.5656   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -2.2669   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -1.9437    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -1.0939   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -2.0989   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.1253    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    0.1725    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    2.0947    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.5797   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -1.4606    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.7561   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08777

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)

> <INCHI_KEY>
NMMOEJUJKIXUQZ-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014345384141072003

> <JCHEM_AVERAGE_POLARIZABILITY>
21.142938187077256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.255873344

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842655098831315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5142658602846671

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
56.585399999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE (DB08777)

Structure for 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE (DB08777)