Dataset Viewer
smiles
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127
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0.004929000046104193,
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0.00482399994507432,
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0.004978000186383724,
-0.004954999778419733,
0.005189999938011169
] | 3 |
O=C(c1cccc2nc3ccccc3nc12)n1ccnc1 | C16H10N4O | [["179.06147","C=C=C=[C-]C1=NC2=CC=CC=C2N=C1"],["204.05672","N#CC1=[C-]C=CC2=NC3=CC=CC=C3N=C12"],["2(...TRUNCATED) | [
[
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[
275.09274,
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] | [
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207.05529,
100
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[
275.09274,
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] | [[42.03383,18.6],[52.01818,16.49],[69.04472,25.35],[131.06037,11.91],[179.06037,11.92],[181.07602,41(...TRUNCATED) | [
[
222.06729,
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[
273.07818,
100
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] | [
[
67.03017,
59
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[
273.07818,
100
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] | [[40.01927,22.6],[65.99854,26.49],[67.03017,71.0],[92.01419,16.57],[179.06147,100.0],[204.05672,21.0(...TRUNCATED) | [{"13C_centroid":130.8926499782477,"13C_max":131.6555721059833,"13C_min":130.1297278505121,"1H_centr(...TRUNCATED) | [{"category":"t","centroid":8.467438728822316,"delta":8.467456717399843,"j_values":"1.636474609375_"(...TRUNCATED) | [{"delta (ppm)":165.48414219235207,"integral":0.0009438062210403,"intensity":0.0502501755751137,"wid(...TRUNCATED) | [0.0027340000960975885,0.008329000324010849,-0.0006890000076964498,0.003544999985024333,-0.000600999(...TRUNCATED) | 4 |
COC(=O)[C@H](CCO)OC | C6H12O4 | [["101.02442","C=C([O-])C(=O)OC"],["101.0608","[CH2-]OC(=O)CCC"],["103.04007","O=CC(O)CC[O-]"],["111(...TRUNCATED) | [[45.03349,100.0],[57.03349,83.9],[59.01276,43.23],[59.04914,69.15],[71.04914,98.87],[73.06479,45.44(...TRUNCATED) | [[57.03349,100.0],[59.04914,44.57],[71.04914,37.22],[85.02841,16.31],[87.04406,16.85],[89.05971,46.9(...TRUNCATED) | [[45.03349,51.48],[57.03349,100.0],[59.01276,20.75],[59.04914,32.85],[71.04914,78.56],[73.02841,29.3(...TRUNCATED) | [[71.01385,100.0],[85.0295,90.3],[87.04515,47.19],[103.04007,68.11],[115.04007,37.58],[117.05572,67.(...TRUNCATED) | [[43.01894,43.53],[57.03459,49.21],[59.01385,78.75],[71.01385,41.97],[73.0295,61.8],[83.01385,63.25](...TRUNCATED) | [[43.01894,100.0],[55.01894,30.05],[57.03459,35.08],[59.01385,15.66],[59.05024,17.5],[71.01385,14.38(...TRUNCATED) | [{"13C_centroid":58.13110376589542,"13C_max":58.8638185900554,"13C_min":57.39838894173544,"1H_centro(...TRUNCATED) | [{"category":"tq","centroid":4.063899528585728,"delta":4.0639704420896825,"j_values":"1.460998535156(...TRUNCATED) | [{"delta (ppm)":173.29555504206846,"integral":0.000943720761734,"intensity":0.0502859766271317,"widt(...TRUNCATED) | [0.013930999673902988,0.06135699898004532,0.01954999938607216,0.024653000757098198,0.026721000671386(...TRUNCATED) | 5 |
C=C(OCC)C(C)C | C7H14O | [["113.09719","[CH-]=C(OCC)C(C)C"],["41.00329","[CH-]=C=O"],["43.01894","C[C-]=O"],["45.03459","CC[O(...TRUNCATED) | [
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43.05423,
100
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[
69.06988,
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] | [[43.01784,24.18],[43.05423,62.55],[53.03858,11.15],[55.05423,15.92],[57.06988,10.88],[69.06988,100.(...TRUNCATED) | [
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[
43.05423,
100
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[
53.03858,
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[
69.06988,
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] | [
[
45.03459,
20.87
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[
85.06589,
100
],
[
113.09719,
56.27
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] | [
[
41.00329,
42.24
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[
45.03459,
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[
69.03459,
63.75
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[
85.06589,
100
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] | [
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100
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[
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58.75
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[
45.03459,
37.2
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] | [{"13C_centroid":21.50616439726171,"13C_max":22.23886526659101,"13C_min":20.77346352793241,"1H_centr(...TRUNCATED) | [{"category":"t","centroid":4.274551702065898,"delta":4.274685570710808,"j_values":"2.3734130859375_(...TRUNCATED) | [{"delta (ppm)":169.26299661366787,"integral":0.0009437205626013,"intensity":0.050286255731957,"widt(...TRUNCATED) | [0.0036929999478161335,0.0057680001482367516,0.0022609999869018793,0.0027729999274015427,0.001685000(...TRUNCATED) | 6 |
Cc1ccc(S(=O)(=O)c2nc(Cc3cccc(Cl)c3)ns2)cc1 | C16H13ClN2O2S2 | [["111.0007","ClC1=C[C-]=CC=C1"],["113.96552","[C-]#CS(=O)(=O)C#N"],["125.01635","[CH-]=C1C=CC=C(Cl)(...TRUNCATED) | [
[
208.99347,
4.32
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[
365.01797,
100
]
] | [
[
91.05423,
100
],
[
155.01613,
12.36
],
[
365.01797,
54.13
]
] | [[65.03858,13.07],[91.05423,8.77],[125.01525,61.27],[134.9996,10.63],[137.01525,14.52],[150.0105,15.(...TRUNCATED) | [
[
208.99457,
6.71
],
[
363.00342,
100
]
] | [[150.0116,16.09],[179.96802,25.65],[181.98367,86.58],[183.99932,18.02],[208.99457,43.27],[363.00342(...TRUNCATED) | [[34.9694,40.06],[111.0007,69.69],[113.96552,15.47],[125.01635,15.17],[135.0007,12.32],[150.0116,100(...TRUNCATED) | [{"13C_centroid":21.50616439726171,"13C_max":22.238873722159603,"13C_min":20.773455072363816,"1H_cen(...TRUNCATED) | [{"category":"m","centroid":7.876447510480093,"delta":7.876970111884934,"j_values":null,"nH":2,"rang(...TRUNCATED) | [{"delta (ppm)":190.6122841873006,"integral":0.0009437228083232,"intensity":0.0502840494622394,"widt(...TRUNCATED) | [-0.0002610000083222985,0.02384299971163273,0.0149959996342659,0.007455999962985516,0.00466699991375(...TRUNCATED) | 7 |
O=S(=O)(c1ccc(Cl)cc1)C(CCCCO)c1cc(F)ccc1F | C17H17ClF2O3S | [["111.0007","ClC1=CC=[C-]C=C1"],["127.03648","[CH-]=C1C=C(F)C=CC1F"],["139.03648","[C-]#CC1=CC(F)=C(...TRUNCATED) | [
[
261.03467,
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[
375.06278,
100
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] | [[43.05423,14.02],[55.05423,7.8],[85.06479,8.8],[127.03538,74.69],[129.05103,22.74],[139.03538,23.33(...TRUNCATED) | [[43.05423,13.83],[110.9996,19.09],[113.01525,74.71],[117.04655,11.02],[127.03538,60.47],[129.05103,(...TRUNCATED) | [
[
353.04199,
2.37
],
[
373.04822,
100
]
] | [[34.9694,3.22],[174.9626,3.61],[179.08777,8.78],[181.08343,3.64],[199.094,7.27],[329.02201,4.11],[3(...TRUNCATED) | [[34.9694,100.0],[64.97027,4.84],[65.00329,1.96],[111.0007,1.77],[127.03648,3.0],[139.03648,3.2],[15(...TRUNCATED) | [{"13C_centroid":32.24947994539426,"13C_max":32.98229963334435,"13C_min":31.51666025744418,"1H_centr(...TRUNCATED) | [{"category":"m","centroid":7.764296716110674,"delta":7.765311137863303,"j_values":null,"nH":2,"rang(...TRUNCATED) | [{"delta (ppm)":162.10015039860434,"integral":0.0002421147902869,"intensity":0.0129861143189282,"wid(...TRUNCATED) | [0.010199000127613544,0.016787000000476837,0.019545000046491623,0.01975799910724163,0.03811400011181(...TRUNCATED) | 8 |
CCOC(=O)c1ccc(-c2cccc(CSCCO)c2)cc1 | C18H20O3S | [["125.0608","[C-]#COC(=O)C(C)CC"],["153.07097","[C-]1=CC=C(C2=CC=CC=C2)C=C1"],["155.08662","[C-]1=C(...TRUNCATED) | [[195.08044,7.21],[227.0889,10.07],[239.10666,34.63],[243.08381,7.1],[245.09946,7.26],[271.07873,8.6(...TRUNCATED) | [[45.03349,10.41],[61.01065,19.07],[195.08044,77.11],[197.09609,12.67],[211.07536,72.61],[213.07325,(...TRUNCATED) | [[45.03349,21.58],[46.995,45.18],[61.01065,86.17],[91.05423,25.2],[155.08553,43.84],[159.11683,20.42(...TRUNCATED) | [[32.98044,7.23],[58.99609,10.01],[74.99101,7.72],[241.03287,14.94],[243.04852,7.99],[271.07982,100.(...TRUNCATED) | [[32.98044,100.0],[43.01894,7.78],[46.99609,7.1],[58.99609,16.07],[74.99101,28.19],[201.07434,7.14],(...TRUNCATED) | [[32.98044,16.42],[45.03459,12.21],[46.99609,22.57],[58.99609,72.41],[72.97536,12.37],[125.0608,11.9(...TRUNCATED) | [{"13C_centroid":14.18117652353497,"13C_max":14.913892955843078,"13C_min":13.448460091226863,"1H_cen(...TRUNCATED) | [{"category":"m","centroid":8.031165291369009,"delta":8.031736114955095,"j_values":null,"nH":2,"rang(...TRUNCATED) | [{"delta (ppm)":166.23380892005378,"integral":0.0009437371748489,"intensity":0.0502721411769625,"wid(...TRUNCATED) | [0.04731599986553192,0.046011000871658325,0.024235999211668968,0.037470001727342606,0.03365299850702(...TRUNCATED) | 9 |
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