3D structure for ORG-25435 (DB12312)

9885653
  -OEChem-10051722443D

57 57  0     1  0  0  0  0  0999 V2000
    0.6963   -0.6793   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    3.2936    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -2.4088   -1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.4731    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    1.7594   -1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.0384    0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -0.0417    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.9054    0.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -1.1383    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.0879    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.8025   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.2731    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.2274    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.6769   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.0582    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.1503   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0720   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -0.8437    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    4.4026    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -3.2334   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.9073   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.6008   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -0.3149    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.4730   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.4805   -2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -3.2127    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.8928    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.2085    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.5737    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.5121    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.8174    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.1454   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -1.4093    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.9264   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.5794   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.0510   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.3935   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.2157    4.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -3.0354    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.6380    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    4.7925   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    4.1182   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    5.1896    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -2.6259   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -3.9690   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081   -3.7667   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.5536   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.8600    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    1.1257   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    2.5681   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    1.1712    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.7263   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.4285   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    2.1011   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -4.0803    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -3.3056   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.1941   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12312

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](N(CCOC)CCOC)C(=O)OC1=C(OC)C=C(C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1

> <INCHI_KEY>
GKRFHHRXDUACIN-OAHLLOKOSA-N

> <FORMULA>
C19H31NO6

> <MOLECULAR_WEIGHT>
369.458

> <EXACT_MASS>
369.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45112689840327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-methylphenyl (2R)-2-[bis(2-methoxyethyl)amino]butanoate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.667419757333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.2728684917715265

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
99.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-methylphenyl (2R)-2-[bis(2-methoxyethyl)amino]butanoate

> <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 ORG-25435 (DB12312)

Structure for ORG-25435 (DB12312)