Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM019132: Bosentan
104865 -OEChem-03112017233D 68 71 0 0 0 0 0 0 0999 V2000 0.7647 2.2115 2.8010 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 2.6326 4.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 2.6295 2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.8198 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.9610 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.6352 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -4.2488 -2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 0.4950 2.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.0459 1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -1.2732 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 0.0752 0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 -1.1526 -1.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 4.0618 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.5939 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 5.4287 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 3.0313 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 4.2325 -3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 3.3974 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 3.3646 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 2.7427 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 2.9719 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 2.9391 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.1266 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.7553 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -1.3162 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -0.6321 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.0755 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -0.5660 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -2.5159 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -2.4728 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.9426 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -3.7375 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -3.2032 -3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -4.2073 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -4.6047 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 0.1180 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 -1.0720 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -0.4432 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -2.1183 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 6.1782 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 5.3755 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 5.8021 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 2.9286 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.0391 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 3.3233 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.2896 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 4.9847 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 4.5667 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 3.5663 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 3.5003 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.8177 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 2.7658 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 0.0806 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -3.2571 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.7261 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -2.6461 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -4.1137 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -3.6300 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -2.4992 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -4.8818 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -5.5897 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.6336 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -1.5427 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -0.3937 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -2.9898 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.3080 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -1.3239 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -4.6579 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 33 1 0 0 0 0 7 68 1 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 11 28 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 37 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 104865 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 34 29 12 49 32 16 19 36 18 40 42 52 28 44 14 47 22 31 6 46 11 37 39 41 50 26 27 25 21 35 33 13 7 45 10 8 17 51 15 43 48 3 20 38 5 4 30 24 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 1.45 10 -0.62 11 -0.62 12 -0.62 13 0.14 14 -0.14 18 -0.15 19 -0.15 2 -0.65 20 -0.01 21 -0.15 22 -0.15 23 0.51 24 0.08 25 0.39 26 0.62 27 0.08 28 0.62 29 0.28 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 0.16 37 0.16 38 -0.15 39 0.28 4 -0.17 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.42 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.4 7 -0.68 8 -0.76 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 donor 3 11 12 28 cation 3 9 10 26 cation 4 13 15 16 17 hydrophobe 6 11 12 28 36 37 38 rings 6 14 18 19 20 21 22 rings 6 27 30 31 32 34 35 rings 6 9 10 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000199A100000001 > <PUBCHEM_MMFF94_ENERGY> 124.9581 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.212 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18266159678863947197 11991303 11 18117859702267290294 12156800 1 18117528826207683632 12160290 23 18270954649115013122 12788726 201 18187076248036736971 150020 26 17692541421668637067 15082195 135 17399793195716386471 15324884 4 18053929921588799019 15815584 197 17542184267669804346 16993438 75 18271526399097552246 18603816 31 12893968895840364732 19319366 153 17689415106394889741 21304303 282 18115026286176656399 23559900 14 17538284334181137667 24893989 43 17119099769940759501 3493558 16 17967540111529968078 4066623 53 18190170364230946525 4409770 3 18202284658949999278 44802255 64 17609247583710863622 469060 322 17681029281744707561 5080951 261 18271805684385006866 550186 7 18335426720643359439 > <PUBCHEM_SHAPE_MULTIPOLES> 746.33 8.65 7.96 3.69 17.02 2.02 -0.39 -3.25 6.05 -13.05 1.04 -0.81 -0.57 3.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1596.842 > <PUBCHEM_SHAPE_VOLUME> 414.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM019132: Bosentan
