3D structure for T-2000 (DB11654)

9907289
  -OEChem-10051722323D

47 49  0     0  0  0  0  0  0999 V2000
    0.3354   -1.8993   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    1.4898    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.9143   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.5863    1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.0634    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -0.8821   -0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.5841    1.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.0269    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.0352   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.7421    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.7850    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    0.9627   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -0.1131    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -2.0620    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    2.3148   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1752    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    0.4825   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.6824   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.3080    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -2.7397    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    3.2004   -1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -0.8529    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.3682   -2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.1350    2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    2.7271   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -3.7569   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    3.3575    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.5484    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    2.7412   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.8296    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.5628   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.8694   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.1462   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    1.4177    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    0.7511    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -3.7355    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    4.2579   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -0.3804    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.0011   -3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.6617    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    3.4168   -3.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -4.6844   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -4.0010   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904   -3.2774   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    4.3242    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    3.5299    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    2.8569    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

> <INCHI_KEY>
RRFBTKHQZRCRSS-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O5

> <MOLECULAR_WEIGHT>
368.389

> <EXACT_MASS>
368.137221752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76910889729729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.669168435

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910121317235181

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
96.61920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <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 T-2000 (DB11654)

Structure for T-2000 (DB11654)