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smiles
string | hsqc_nmr_peaks
list | hsqc_nmr_spectrum
sequence | h_nmr_peaks
list | h_nmr_spectra
sequence | molecular_formula
string | c_nmr_peaks
list | ir_spectra
sequence | msms_positive_10ev
sequence | msms_positive_20ev
sequence | msms_positive_40ev
sequence | msms_fragments_positive
sequence | msms_negative_10ev
sequence | msms_negative_20ev
sequence | msms_negative_40ev
sequence | msms_fragments_negative
sequence | c_nmr_spectra
sequence |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2 | [{"13C_centroid":129.42765240350238,"13C_max":130.2966646347952,"13C_min":128.55864017220955,"1H_cen(...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.(...TRUNCATED) | [{"category":"dt","centroid":7.522086492824546,"delta":7.522243962013214,"j_values":"4.4661865234375(...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) | C19H9F5O4S | [{"delta (ppm)":162.39391293312357,"integral":0.0004738694144158,"intensity":0.024822110858207,"widt(...TRUNCATED) | [0.00535999983549118,0.008551999926567078,0.00418000016361475,0.006910999771207571,0.006546999793499(...TRUNCATED) | [
[
411.01088,
24.07
],
[
429.02145,
100
]
] | [
[
411.01088,
6.58
],
[
429.02145,
100
]
] | [[45.0135,14.42],[174.98597,17.24],[227.03144,37.03],[239.04784,28.26],[255.04275,74.42],[270.98711,(...TRUNCATED) | [["174.98597","O=[S+](=O)C=C=C(O)C=C=CF"],["227.03144","FC1=CC(F)C(=C2OC=C(C#C[FH+])O2)C=C1"],["239.(...TRUNCATED) | [
[
363.04499,
100
],
[
427.00689,
59.86
]
] | [
[
363.04499,
25.48
],
[
427.00689,
100
]
] | [[88.97027,84.61],[113.02083,58.25],[319.03877,40.07],[337.02934,32.65],[361.02934,37.96],[363.04499(...TRUNCATED) | [["113.02083","[CH2-]C(F)=C=C=C=CF"],["319.03877","FC#CC1=[C-]OC(C2=CC=CC=C2F)(C2=CC=C(F)C=C2F)O1"],(...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) |
CN(C)Cc1cccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)c1 | [{"13C_centroid":45.434458118102405,"13C_max":46.16732370821767,"13C_min":44.701592527987145,"1H_cen(...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.(...TRUNCATED) | [{"category":"dd","centroid":7.938132984817317,"delta":7.938366749521758,"j_values":"1.1802978515625(...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) | C25H24N4O | [{"delta (ppm)":161.487827193535,"integral":0.0009437301131133,"intensity":0.0502774669628943,"width(...TRUNCATED) | [0.023655999451875687,-0.0043669999577105045,0.03258400037884712,0.0006409999914467335,0.03027799911(...TRUNCATED) | [
[
352.14444,
17.73
],
[
397.20229,
100
]
] | [
[
340.14444,
19.63
],
[
352.14444,
39.85
],
[
395.18664,
18.94
],
[
397.20229,
100
]
] | [[58.06513,12.6],[91.05423,48.97],[104.04948,33.64],[105.06988,43.61],[118.06513,11.29],[148.11208,2(...TRUNCATED) | [["104.04948","[CH+]=C1C=CC=CC1=N"],["105.06988","[CH+]=C1C=CC=C(C)C1"],["118.06513","C=C1C=CC=C(C#[(...TRUNCATED) | [
[
352.14554,
0.71
],
[
395.18773,
100
]
] | [
[
262.09859,
3.06
],
[
352.14554,
11.08
],
[
393.17208,
5.27
],
[
395.18773,
100
]
] | [[41.99854,31.63],[44.05057,12.28],[91.05532,35.44],[118.06622,24.41],[157.04074,43.49],[158.03599,2(...TRUNCATED) | [["118.06622","C=C1C=CC=C(C=[N-])C1"],["157.04074","[CH-]=C1N=NC(=O)C2=C1C=CC=C2"],["158.03599","[N-(...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) |
O=C(N[C@@H](CO)c1nc2cc(Cl)ccc2[nH]1)c1ccc(C(=O)N2CC=CC2)c(Br)c1 | [{"13C_centroid":53.73611104165938,"13C_max":54.468781117760784,"13C_min":53.00344096555797,"1H_cent(...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.(...TRUNCATED) | [{"category":"d","centroid":8.585889682206766,"delta":8.585908575277898,"j_values":"7.5068359375_","(...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) | C21H18BrClN4O3 | [{"delta (ppm)":170.34839195224873,"integral":0.0009437162589287,"intensity":0.0502903444457664,"wid(...TRUNCATED) | [0.0001250000059371814,0.044530998915433884,0.00355900009162724,0.10870999842882156,0.05607800185680(...TRUNCATED) | [
[
165.0214,
14.66
],
[
195.03197,
23.96
],
[
337.01823,
20.94
],
[
419.97451,
20.22
],
[
489.03236,
100
]
] | [[68.04948,24.51],[96.04439,25.65],[195.03197,47.45],[210.93892,100.0],[267.96038,89.5],[277.98112,9(...TRUNCATED) | [[55.05423,6.95],[68.04948,28.16],[96.04439,8.84],[113.01525,12.55],[119.06037,7.44],[128.02615,8.54(...TRUNCATED) | [["113.01525","[ClH+]C1=CC=CC=C1"],["119.06037","C1=CC=C2[NH+]=CNC2=C1"],["128.02615","[NH2+]=C1C=C((...TRUNCATED) | [[94.02984,6.83],[151.00685,56.54],[177.0225,6.56],[292.99311,12.96],[407.09164,11.71],[487.0178,100(...TRUNCATED) | [[34.9694,26.49],[41.00329,21.98],[41.99854,13.17],[43.01894,23.46],[78.91889,100.0],[94.02984,15.46(...TRUNCATED) | [[34.9694,31.64],[41.99854,30.83],[66.03492,7.28],[68.05057,7.54],[78.91889,58.06],[91.03017,24.11],(...TRUNCATED) | [["111.99595","C=C(Cl)C#CC=[N-]"],["126.0116","[NH-]C1=CC=C(Cl)C=C1"],["139.00685","C=C(Cl)C=C=C([NH(...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) |
O=C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1 | [{"13C_centroid":54.71277609148961,"13C_max":55.44550166084989,"13C_min":53.980050522129325,"1H_cent(...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.(...TRUNCATED) | [{"category":"s","centroid":7.943024936162245,"delta":7.943024936162245,"j_values":null,"nH":1,"rang(...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) | C17H15FIN5O | [{"delta (ppm)":169.52051571860355,"integral":0.0009437503484184,"intensity":0.0502619096323045,"wid(...TRUNCATED) | [0.061514001339673996,0.03690800070762634,0.0402039997279644,0.011229000054299831,0.0220609996467828(...TRUNCATED) | [
[
258.10372,
24.82
],
[
452.03781,
100
]
] | [
[
194.94137,
10.6
],
[
206.94137,
23.19
],
[
258.10372,
100
],
[
452.03781,
99.45
]
] | [[57.04472,9.38],[81.04472,6.11],[83.06037,7.99],[95.02915,5.5],[150.90392,7.17],[152.91957,6.91],[1(...TRUNCATED) | [["150.90392","[C+]#CI"],["152.91957","C#C[IH+]"],["154.93522","C=C[IH+]"],["165.91482","N=C=[C+]I"](...TRUNCATED) | [
[
242.07351,
35.89
],
[
271.10006,
9.75
],
[
450.02326,
100
]
] | [[126.90502,100.0],[189.08335,6.75],[192.92682,9.14],[216.09425,58.74],[271.10006,6.64],[450.02326,9(...TRUNCATED) | [[82.00985,9.92],[110.04115,100.0],[126.90502,59.28],[189.08335,13.35],[192.92682,18.03],[206.94247,(...TRUNCATED) | [["110.04115","C=CC(=[N-])C=C=CF"],["126.90502","[I-]"],["189.08335","[C-]#CC1=CC=NN1C1=CCC(F)CC1"],(...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) |
Cc1ccc(-c2ccnc(Cl)c2)n1CC(=O)OCc1ccccc1 | [{"13C_centroid":12.716178948789622,"13C_max":13.44885333371658,"13C_min":11.983504563862663,"1H_cen(...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.(...TRUNCATED) | [{"category":"d","centroid":8.459016203145918,"delta":8.459044054664753,"j_values":"4.01806640625_",(...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) | C19H17ClN2O2 | [{"delta (ppm)":168.8853019264288,"integral":0.000943724914059,"intensity":0.0502821245827404,"width(...TRUNCATED) | [0.025079000741243362,0.011888000182807446,0.015138000249862671,0.019192999228835106,0.0317500010132(...TRUNCATED) | [
[
91.05423,
26.43
],
[
149.05971,
18.61
],
[
193.0527,
50.69
],
[
235.06327,
19.09
],
[
341.10513,
100
]
] | [[91.05423,39.72],[131.04914,19.39],[189.0214,13.78],[191.03705,13.73],[193.0527,50.07],[205.0527,10(...TRUNCATED) | [[91.05423,100.0],[107.04914,26.4],[126.0105,12.43],[131.04914,8.48],[133.06479,6.37],[157.07602,52.(...TRUNCATED) | [["107.04914","C#CC=CCC=C=[OH+]"],["126.0105","[CH+]=C1C=CN=C(Cl)C1"],["131.04914","C#C[O+]=C=C1C=CC(...TRUNCATED) | [
[
205.0538,
100
],
[
231.03306,
33.68
],
[
339.09058,
37.25
]
] | [[41.00329,21.78],[77.03967,35.16],[107.05024,26.62],[189.0225,16.12],[191.03815,81.77],[197.07204,4(...TRUNCATED) | [[34.9694,12.09],[41.00329,4.65],[77.03967,100.0],[91.01894,4.43],[107.05024,4.18],[118.06622,3.7],[(...TRUNCATED) | [["107.05024","C=C=[C-]C(=C=O)CC"],["118.06622","[CH-]=C1C=CC(=C=C)N1C"],["136.9912","N#CC1=[C-]C=NC(...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) |
CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | [{"13C_centroid":23.459494496922176,"13C_max":24.192269417397775,"13C_min":22.726719576446573,"1H_ce(...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.(...TRUNCATED) | [{"category":"m","centroid":7.34693975131327,"delta":7.34542419585393,"j_values":null,"nH":5,"rangeM(...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) | C26H31Cl2NO4 | [{"delta (ppm)":176.94857104846864,"integral":0.0009471063384543,"intensity":0.0501694954641632,"wid(...TRUNCATED) | [0.04079199954867363,0.05622800067067146,0.04971799999475479,0.03784999996423721,0.06486699730157852(...TRUNCATED) | [[239.08333,2.46],[265.0626,1.99],[269.0939,2.53],[402.1386,2.09],[406.09713,3.67],[416.11786,3.86],(...TRUNCATED) | [[102.09134,6.03],[125.01525,38.58],[226.09932,7.75],[247.00758,29.9],[249.02323,27.6],[263.03888,14(...TRUNCATED) | [[56.04948,4.3],[119.0622,4.25],[125.01525,100.0],[129.04655,3.95],[168.02107,9.25],[227.0622,9.32],(...TRUNCATED) | [["102.09134","C=CC([NH3+])C(C)O"],["119.0622","[ClH+]C1CCCCC1"],["125.01525","C#CCC([ClH+])=C=C=C"](...TRUNCATED) | [[34.9694,12.48],[372.05636,13.78],[414.10331,13.96],[440.11896,20.06],[458.12952,99.44],[462.16082,(...TRUNCATED) | [[34.9694,10.63],[372.09274,10.01],[374.10839,11.6],[400.12404,5.73],[412.08766,10.25],[414.10331,10(...TRUNCATED) | [[34.9694,100.0],[41.00329,56.9],[41.99854,10.27],[55.01894,2.73],[67.05532,2.42],[69.03459,3.52],[9(...TRUNCATED) | [["100.07679","C=CC([NH-])C(C)O"],["111.0007","ClC1=CC=[C-]C=C1"],["125.01635","[CH-]=C1C=CC(Cl)=CC1(...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) |
CC[C@@H]1COCCN1CC#CCCl | [{"13C_centroid":10.27451632421404,"13C_max":11.007297994789194,"13C_min":9.541734653638889,"1H_cent(...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.(...TRUNCATED) | [{"category":"t","centroid":4.201085076003183,"delta":4.201134744976248,"j_values":"2.5113525390625_(...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) | C10H16ClNO | [{"delta (ppm)":78.12412405353344,"integral":0.0009437227679111,"intensity":0.05028409621631,"width (...TRUNCATED) | [0.007753999903798103,0.009353999979794025,-0.0007670000195503235,0.012624000199139118,-0.0026970000(...TRUNCATED) | [[86.9996,38.27],[100.07569,4.48],[114.09134,10.43],[116.10699,16.5],[124.07569,4.9],[128.10699,15.6(...TRUNCATED) | [[51.02293,9.31],[55.05423,7.21],[72.08078,7.91],[84.08078,9.63],[86.06004,8.57],[86.9996,29.24],[98(...TRUNCATED) | [[39.02293,16.69],[43.05423,12.86],[44.04948,36.47],[51.02293,37.42],[55.05423,100.0],[56.04948,19.5(...TRUNCATED) | [["100.07569","[CH4+]N1C=COCC1"],["102.0105","[NH+]#CC=CCCl"],["102.09134","[CH4+]N1CCOCC1"],["106.0(...TRUNCATED) | [
[
34.9694,
100
],
[
84.04549,
88.16
],
[
114.09244,
70.82
]
] | [[34.9694,100.0],[84.04549,4.8],[110.06114,5.44],[112.07679,17.84],[114.09244,11.39],[136.07679,4.21(...TRUNCATED) | [[34.9694,100.0],[40.01927,7.26],[41.00329,18.74],[42.03492,16.72],[43.01894,16.37],[53.99854,7.57],(...TRUNCATED) | [["108.04549","[C-]#CCN=C=COC"],["110.06114","CCC[CH-]N=C=C=O"],["112.07679","[C-]#CC(C)NCCO"],["114(...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) |
CC(=NNC(=O)c1ccc(Br)cc1)N(C)C | [{"13C_centroid":12.227846423874508,"13C_max":12.960523526065522,"13C_min":11.495169321683491,"1H_ce(...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.(...TRUNCATED) | [{"category":"s","centroid":9.762398433225712,"delta":9.762398433225712,"j_values":null,"nH":1,"rang(...TRUNCATED) | [9.999999974752427e-7,9.999999974752427e-7,9.999999974752427e-7,9.999999974752427e-7,9.9999999747524(...TRUNCATED) | C11H14BrN3O | [{"delta (ppm)":164.54372057210537,"integral":0.000943727607667,"intensity":0.050279915042516,"width(...TRUNCATED) | [0.011366999708116055,0.038120001554489136,0.03332800045609474,0.0027540000155568123,0.0162049997597(...TRUNCATED) | [
[
182.944,
45.64
],
[
284.0393,
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]
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