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 CHEM044830: 4,4'-(9H-fluoren-9-ylidene)bis(2-chloroaniline)
21872159 -OEChem-10101916003D 47 51 0 0 0 0 0 0 0999 V2000 -3.6316 -2.7626 -1.9002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 2.8628 1.2254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -4.3530 0.6744 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 4.9684 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -0.0085 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -0.2393 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.0270 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -0.3196 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -0.1530 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -1.1456 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 1.2935 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.3660 -2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.2075 2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -0.5276 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.1523 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.4089 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 1.4701 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.9448 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 2.3329 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.5752 -3.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 0.2078 3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.6559 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 0.0302 2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -2.4711 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 2.6860 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -3.0070 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.5489 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -3.2702 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 3.7254 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -0.2752 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 0.3718 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 -0.5908 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -0.2890 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.7742 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 0.6937 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.8733 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 2.2634 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.6690 -4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 0.3534 4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.8175 -3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.0354 3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.6312 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 4.3532 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -4.9218 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -4.5586 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 5.7106 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 5.1138 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 29 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 26 2 0 0 0 0 18 36 1 0 0 0 0 19 27 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21872159 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 12 8 9 3 2 6 4 7 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.18 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.18 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 5 0.57 6 -0.14 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 5 6 7 8 9 rings 6 10 16 18 24 26 28 rings 6 11 17 19 25 27 29 rings 6 6 8 12 14 20 22 rings 6 7 9 13 15 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 1 > <PUBCHEM_CONFORMER_ID> 014DBE1F00000001 > <PUBCHEM_MMFF94_ENERGY> 135.0455 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.828 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17767991751928767657 11578080 2 17416713373248175856 11582403 64 16835942385298458488 12160290 23 18341336600264137153 12655364 131 14691710015374591842 12788726 201 18115042873493133179 13009979 54 17822279206795460546 13134695 92 17549511434526618239 13149001 5 17630612206586207038 133893 2 15742688468858820296 13681431 1 17908708680401659015 13911987 19 16604683556416937068 14022347 108 18336836397908840619 14863182 85 17757267081446938733 15219462 58 17978467032966023858 15238133 3 18187634835152698535 15420108 30 16476536605707502713 17980427 23 16834002107841949387 1813 80 17696232378886989566 18681886 176 17754197305148783972 20600515 1 18123453128276082755 20602899 9 17405751027744866638 21285901 2 17917137399249072743 21860390 5 17474638003978839471 229495 10 13796453377439646717 22956985 138 17251186008672061819 23419403 2 17418106394561710070 266924 78 15647350649049002098 298252 57 17683281021228084780 3052486 1 18335702719884374401 35225 105 18267859502117759105 376196 1 16982886625425156656 394222 165 16881356617946667660 427121 178 18055345847493678601 44802255 64 17254619937561195030 497634 4 17535706864725002896 57527585 21 16599914854201528620 6669772 16 17626364746092721318 81228 2 18412535527133739955 9841814 1 17831298668129155219 > <PUBCHEM_SHAPE_MULTIPOLES> 590.58 5.9 5.07 3.27 0.94 1.96 -0.19 -0.94 0.31 -9.44 -0.27 4.04 -0.81 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1327.204 > <PUBCHEM_SHAPE_VOLUME> 315.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044830: 4,4'-(9H-fluoren-9-ylidene)bis(2-chloroaniline)
