entry_id stringclasses 190
values | simulation_id stringclasses 1
value | name stringclasses 189
values | inchi stringclasses 188
values | smiles_from_inchi stringclasses 188
values | source_member stringlengths 44 65 | evidence_type stringclasses 1
value | nucleus stringclasses 1
value | source_member_sha256 stringlengths 64 64 | field_mhz float64 40 1.3k ⌀ | n_points int64 32.8k 131k | ppm listlengths 32.8k 131k | intensity listlengths 32.8k 131k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_300MHz.csv | field_adjusted_spin_model_simulation | 1H | de3d68bf7b0b583242d928dad96b07f69c63d3df7d0af6803a20768d0f26ffda | 300 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6,4e-6(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_400MHz.csv | field_adjusted_spin_model_simulation | 1H | 35f91db5573d2ec7f2add63f9de6d28db8e57d373c5a527cd5b89d9557bf0318 | 400 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6,2e-6(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_40MHz.csv | field_adjusted_spin_model_simulation | 1H | 974dd1852b204fd69d80c33124a6f396fee646dc91f4bdd5b4db286ecf004db0 | 40 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [0.000254,0.000254,0.000254,0.000254,0.000254,0.000255,0.000255,0.000255,0.000255,0.000255,0.000255,(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_80MHz.csv | field_adjusted_spin_model_simulation | 1H | acb4e7c07bb6b1aa81cc067191fa49c1a6db3681718a2e8c3f44e936248fc0a9 | 80 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,0.000056,(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_1000MHz.csv | field_adjusted_spin_model_simulation | 1H | 7ae7f36b6d6f6c37a851691704e13e6bca8b4aed722ec5e3bfb9754a5c789ff9 | 1,000 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_90MHz.csv | field_adjusted_spin_model_simulation | 1H | 367acf1852ab0798c85cdd15d187bb0bf86c046e275444be898ff9973069e9c7 | 90 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,0.000044,(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_200MHz.csv | field_adjusted_spin_model_simulation | 1H | be6c3f3e899455e9cd997e4b6b94390a3b0262865d928a647861720e9ebaab2e | 200 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6,9e-6(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_500MHz.csv | field_adjusted_spin_model_simulation | 1H | 9798c811c2be4d17bf70eb80a8912147495fa1ee344ade7d87a96713a22c094c | 500 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_600MHz.csv | field_adjusted_spin_model_simulation | 1H | 7af91de65c34f3e81553ce3b4852556cff771fa1d0d373138c91a061d1d49fdb | 600 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6,1e-6(...TRUNCATED) |
Maybridge_Ro3_Fragment_09_A11 | simulation_1 | 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | CCSc1n[nH]c(C(F)(F)F)n1 | DB/Maybridge_Ro3_Fragment_09_A11/simulation_1/B0s/sim_900MHz.csv | field_adjusted_spin_model_simulation | 1H | 4701b64c77fd0fcc0621dc7e4d7de05c72999b5b9a9cb966b63b487604d4f259 | 900 | 131,068 | [-1.0,-0.999901,-0.999802,-0.999702,-0.999603,-0.999504,-0.999405,-0.999306,-0.999207,-0.999107,-0.9(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) |
GISSMO
Contains 25,874 full numerical 1H spectra from the official all-field archive and metadata for 1,327 source models. These are spin-model simulations, not independent measured spectra. Source: https://gissmo.bmrb.io/library .
Every original ppm/intensity coordinate is retained as float64; vectors are not peak-picked, normalized, clipped, or downsampled. Each record retains its original member path, model identifiers, source-CSV checksum, and field strength from its filename. Unknown filename fields remain null. The original numerical CSV archive is under source/.
Model identity and fit information are retained in source_model_xml. SMILES are derived separately from the source InChI; this does not remap spin labels or establish an atom-index correspondence. Model XML was fetched in October 2026 and is linked to the bulk archive by model/simulation ID. Its epoch has not been matched to the archive generation epoch, so current fit parameters must not be assumed to regenerate those exact vectors. Missing metadata/structures are retained as null.
GISSMO refines spin systems against experimental 1H spectra and provides field-adjusted simulations. The bulk archive here contains numerical CSVs, not FIDs or experimental traces. BMRB metabolomics assignments are a separate resource. train is a storage convention, not a benchmark split.
Cite Dashti et al., Applications of Parametrized NMR Spin Systems of Small Molecules, Analytical Chemistry (2018), https://doi.org/10.1021/acs.analchem.8b02660 and Spin System Modeling of Nuclear Magnetic Resonance Spectra, Analytical Chemistry (2017), https://doi.org/10.1021/acs.analchem.7b02884 . This mirror preserves the source data policy and attribution rather than assigning a new blanket license.
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