3D structure for BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE (DB08561)

9896504
  -OEChem-10051721233D

44 47  0     0  0  0  0  0  0999 V2000
   -0.2758    3.3204    0.6824 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.0083   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    0.9124    0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1809   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    3.0817    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.5379   -0.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    1.0778   -0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.3938   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    2.3340    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.1092   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.8063   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -1.2294   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    2.7395   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    0.9289   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    1.9993    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -2.4443   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -0.7802    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    2.0880    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -3.2208    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -1.5569    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    0.8436    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.5082    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -2.7772    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.7089   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -1.5481    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -1.9656   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -2.8049    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -3.0134   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.1558   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.0455   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.7255    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.0118   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -2.8076   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    0.1620   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -4.1719    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778   -1.2127    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    1.6299    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    1.0139    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -3.3823    2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.0997   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -1.3973    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5335   -2.1283   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -3.6212    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -3.9920   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08561

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CN2C(S1)=CC(=O)N(CC1=CC=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2

> <INCHI_KEY>
PLBINCOCFGQAJM-UHFFFAOYSA-N

> <FORMULA>
C21H16N2O4S

> <MOLECULAR_WEIGHT>
392.428

> <EXACT_MASS>
392.0830777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.884909659954374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 6-benzyl-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.9597723750000005

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.163599808072801

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
116.67500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-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 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE (DB08561)

Structure for BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE (DB08561)