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 CHEM005919: N-(HEPTAN-4-YL)BENZO[D][1,3]DIOXOLE-5-CARBOXAMIDE
22831877 -OEChem-09042104293D 40 41 0 0 0 0 0 0 0999 V2000 3.3363 -1.0333 -1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.3964 2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 0.2389 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -0.0100 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -0.0430 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 1.0691 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -1.4178 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.4639 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -2.5678 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 0.2103 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 3.5384 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -3.9139 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 0.2410 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.4681 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.4102 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.9825 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 0.3161 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 1.0246 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.6171 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 0.1271 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 0.8877 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 1.0370 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -1.5869 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -1.4263 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 2.5216 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 2.6719 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -2.4289 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -2.5830 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -0.0940 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 3.5438 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 3.3764 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 4.5264 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -4.7207 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -3.9604 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -4.0962 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -1.0798 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 1.5376 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.5965 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -0.0793 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -1.5093 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22831877 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 22 7 36 24 37 15 38 31 17 19 26 3 21 39 40 12 30 14 41 35 6 29 42 18 27 5 16 32 25 9 34 10 33 13 8 4 11 20 28 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.54 13 0.09 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.56 2 -0.57 29 0.37 3 -0.36 36 0.15 37 0.15 38 0.15 4 -0.73 5 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 3 15 17 19 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 015C630500000001 > <PUBCHEM_MMFF94_ENERGY> 32.5376 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.752 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18117827812119864789 107951 10 18268429041078474655 10803635 8 18338522924117847142 11543360 7 18261683682991238678 11796584 16 18337670794554780874 12173636 292 18263067830939744213 12500047 106 18337667512508046823 12788726 201 17968369131035082907 15842332 3 17386828574253719987 15961568 22 17900532677547182372 1813 80 17975983373569499267 18186145 218 18272931600564149409 18785283 64 17325201837271586513 200 152 16128368234120625648 20645477 56 18410294671123928873 20645477 70 17132110234680399612 20693207 138 18129952272582485974 21033650 10 18114475465638120984 21065201 7 18410848876254748090 21713013 43 18271251606968745030 21756936 100 16950860106317691548 221490 88 17988931127771122802 22393880 68 18411982425683207990 22943178 12 18130498725455779672 23402539 116 17167859772999572030 23526113 38 17774425179357014435 23557571 272 18341038705459103465 23559900 14 18201157642710401094 3057174 1 17831276334741762999 312425 83 18188511085441802380 4921388 177 18410858767680351639 5104073 3 17346330271765254154 5281201 14 18343584040417511188 57210444 14 18196933271559464279 59755656 520 18200601277020985665 6049 1 18201717409444157993 621550 5 18127979817911166529 7399639 24 17767951387683617456 9709674 26 18201711903354009031 > <PUBCHEM_SHAPE_MULTIPOLES> 368.42 9.38 3.25 1.49 5.38 0.85 -0.3 0.29 3.55 -7.44 0.95 0.89 -0.39 2.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 762.199 > <PUBCHEM_SHAPE_VOLUME> 211.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM005919: N-(HEPTAN-4-YL)BENZO[D][1,3]DIOXOLE-5-CARBOXAMIDE
