smiles stringlengths 6 119 | hsqc_nmr_peaks listlengths 0 29 | h_nmr_peaks listlengths 3 25 | h_nmr_spectra listlengths 10k 10k | molecular_formula stringlengths 4 18 | c_nmr_peaks listlengths 4 74 | ir_spectra listlengths 1.8k 1.8k | msms_positive_10ev listlengths 1 31 | msms_positive_20ev listlengths 1 31 | msms_positive_40ev listlengths 1 31 | msms_fragments_positive listlengths 1 73 | msms_negative_10ev listlengths 1 31 | msms_negative_20ev listlengths 1 31 | msms_negative_40ev listlengths 1 31 | msms_fragments_negative listlengths 1 69 | c_nmr_spectra listlengths 10k 10k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)NC1CC(O)C1 | [
{
"13C_centroid": 65.94442416453728,
"13C_max": 66.67719170597456,
"13C_min": 65.2116566231,
"1H_centroid": 3.88269383945022,
"1H_max": 3.95296766752366,
"1H_min": 3.8124200113767808,
"nH": 1
},
{
"13C_centroid": 41.03946539386636,
"13C_max": 41.77223293530364,
"13C_min":... | [
{
"category": "d",
"centroid": 6.387674429720156,
"delta": 6.387718095771613,
"j_values": "7.689697265625_",
"nH": 1,
"rangeMax": 6.411067779155823,
"rangeMin": 6.364368412387404
},
{
"category": "m",
"centroid": 3.8785500320758777,
"delta": 3.877949924124771,
"j_valu... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | C5H9NO3 | [
{
"delta (ppm)": 162.35766950354005,
"integral": 0.0009437207930289,
"intensity": 0.0502859427766587,
"width (ppm)": 0.0119377336348092
},
{
"delta (ppm)": 65.96922230056812,
"integral": 0.0016043254509764,
"intensity": 0.0854861074182868,
"width (ppm)": 0.0119377336348092
},
... | [
0.0042570000514388084,
0.0068870000541210175,
0.006901999935507774,
0.007515000179409981,
0.0010209999745711684,
0.014326999895274639,
0.003763000015169382,
0.015293999575078487,
-0.002429000101983547,
0.0072189997881650925,
-0.0016700000269338489,
0.00724499998614192,
-0.0000220000001718290... | [
[
70.06513,
56.35
],
[
88.07569,
53.27
],
[
114.05495,
91.97
],
[
132.06552,
100
]
] | [
[
44.01309,
28.57
],
[
45.03349,
28.77
],
[
53.03858,
41.54
],
[
70.06513,
100
],
[
71.04914,
27.46
],
[
96.04439,
16.2
],
[
114.05495,
21.48
]
] | [
[
41.03858,
16.4
],
[
53.03858,
100
],
[
69.03349,
29.26
],
[
70.06513,
18.93
]
] | [
[
"114.05495",
"C=CC(C)=[NH+]C(=O)O"
],
[
"132.06552",
"CC(CCO)=[NH+]C(=O)O"
],
[
"41.03858",
"C#[CH+]C"
],
[
"44.01309",
"[NH2+]=C=O"
],
[
"45.03349",
"C=C[OH2+]"
],
[
"53.03858",
"C1=C[CH2+]=C1"
],
[
"69.03349",
"CC=C=C=[OH+]"
],
... | [
[
60.0091,
100
],
[
130.05097,
91.4
]
] | [
[
41.99854,
100
],
[
60.0091,
64.99
],
[
86.06114,
19.2
]
] | [
[
41.99854,
100
],
[
42.03492,
6.69
],
[
43.01894,
25.04
],
[
66.03492,
6.79
],
[
68.05057,
10.36
],
[
82.02984,
9.53
],
[
86.06114,
31.8
]
] | [
[
"130.05097",
"CC(CCO)=NC(=O)[O-]"
],
[
"41.99854",
"[N-]=C=O"
],
[
"42.03492",
"CC=[N-]"
],
[
"43.01894",
"C[C-]=O"
],
[
"60.0091",
"[NH-]C(=O)O"
],
[
"66.03492",
"[N-]=C1C=CC1"
],
[
"68.05057",
"[N-]=C1CCC1"
],
[
"82.02984",
... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... |
CCOC(=O)CC1(c2ccc(OC)c(OC)c2)CNC(=O)C1 | [{"13C_centroid":55.68944114131984,"13C_max":56.42220472153508,"13C_min":54.9566775611046,"1H_centro(...TRUNCATED) | [{"category":"dd","centroid":6.957266385554181,"delta":6.958560085930786,"j_values":"2.1016845703125(...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) | C16H21NO5 | [{"delta (ppm)":176.45636361153856,"integral":0.0009496801129718,"intensity":0.049968422238572,"widt(...TRUNCATED) | [0.04666699841618538,0.04527699947357178,0.04619399830698967,0.0622749999165535,0.03812900185585022,(...TRUNCATED) | [[137.05971,4.51],[216.06552,6.82],[218.08117,4.81],[219.10157,4.02],[220.09682,28.29],[234.11247,36(...TRUNCATED) | [[43.01784,73.58],[45.03349,19.99],[61.02841,16.6],[84.04439,46.81],[96.04439,23.73],[98.06004,54.98(...TRUNCATED) | [[42.03383,22.74],[43.01784,49.0],[45.03349,62.37],[93.03349,38.09],[94.02874,34.98],[96.04439,88.23(...TRUNCATED) | [["120.04439","C=C=C=C1C=NC(=[OH+])C1"],["123.04406","C=[O+]C1=CC=CC=C1O"],["124.0393","OC1CC(=C=C=[(...TRUNCATED) | [
[
188.0717,
10.29
],
[
218.08227,
24.07
],
[
220.09792,
24.26
],
[
260.09283,
100
],
[
306.1347,
35.73
]
] | [[41.00329,27.16],[43.01894,23.88],[45.03459,13.23],[137.0608,41.49],[188.0717,35.05],[190.08735,14.(...TRUNCATED) | [[41.00329,39.89],[59.01385,47.15],[69.03459,23.71],[71.05024,22.09],[82.02984,35.0],[84.04549,23.66(...TRUNCATED) | [["107.05024","[CH2-]OC1=CC=CC=C1"],["123.04515","COC1=CC=CC=C1[O-]"],["124.0404","O=C=CC1C=NC([O-])(...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) |
CNc1nnc(-c2cncnc2)n1C | [{"13C_centroid":28.83115227098845,"13C_max":29.56379998100585,"13C_min":28.09850456097105,"1H_centr(...TRUNCATED) | [{"category":"d","centroid":9.410605193398546,"delta":9.410637958413446,"j_values":"1.6376953125_","(...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) | C8H10N6 | [{"delta (ppm)":159.07859290069206,"integral":0.0016041527346793,"intensity":0.0854780074010798,"wid(...TRUNCATED) | [0.05936200171709061,0.05312399938702583,0.018340999260544777,0.038095999509096146,0.010754999704658(...TRUNCATED) | [
[
160.06177,
0.86
],
[
191.10397,
100
]
] | [
[
93.04472,
10.17
],
[
120.05562,
13.71
],
[
122.07127,
6.52
],
[
191.10397,
100
]
] | [[66.03383,43.93],[93.04472,100.0],[95.06037,24.33],[106.03997,92.5],[108.05562,22.69],[120.05562,78(...TRUNCATED) | [["106.03997","[C+]#CC1=NN=CN1C"],["108.05562","C=NC(=[NH2+])C(=C)C#N"],["120.05562","CN=C=C(C)C#[N+(...TRUNCATED) | [
[
104.02542,
5.1
],
[
189.08942,
100
]
] | [[79.03017,11.5],[104.02542,25.72],[106.04107,17.77],[108.05672,12.35],[160.06287,25.83],[189.08942,(...TRUNCATED) | [[55.03017,31.89],[79.03017,36.48],[104.02542,100.0],[106.04107,56.81],[135.06762,35.61],[146.04722,(...TRUNCATED) | [["104.02542","N#CC1=[C-]N=CN=C1"],["106.04107","C=NC#CC(=[N-])N=C"],["108.05672","C=NC=CC(=[N-])N=C(...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) |
Cn1cc2c([C@H]3C[C@H]3CN)cccc2n1 | [{"13C_centroid":40.06280034403613,"13C_max":40.79549845454756,"13C_min":39.3301022335247,"1H_centro(...TRUNCATED) | [{"category":"s","centroid":7.82656939221507,"delta":7.82656939221507,"j_values":null,"nH":1,"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) | C12H15N3 | [{"delta (ppm)":147.94613737176778,"integral":0.0009437210078766,"intensity":0.0502859568497353,"wid(...TRUNCATED) | [0.0011690000537782907,0.0013389999512583017,0.0023240000009536743,-0.00018000000272877514,0.0043770(...TRUNCATED) | [
[
185.10732,
38.22
],
[
202.13387,
100
]
] | [[133.07602,8.14],[144.08078,7.16],[145.07602,10.41],[158.09643,7.18],[185.10732,100.0],[202.13387,1(...TRUNCATED) | [[53.03858,14.42],[91.05423,16.36],[104.04948,45.55],[127.05423,50.3],[129.06988,22.98],[131.06037,3(...TRUNCATED) | [["104.04948","[CH+]=C1C=CC=CC1=N"],["127.05423","[CH+]=C1C=C1C1=CC=CC=C1"],["129.06988","[CH3+]=C1C(...TRUNCATED) | [
[
171.09277,
1.73
],
[
200.11932,
100
]
] | [
[
169.07712,
5.2
],
[
171.09277,
8.48
],
[
183.09277,
10.24
],
[
200.11932,
100
]
] | [[64.01927,8.17],[131.06147,26.7],[145.07712,7.99],[153.04582,6.07],[155.06147,22.27],[157.07712,9.0(...TRUNCATED) | [["131.06147","C=C=C=CC1=CN([CH2-])N=C1"],["145.07712","C=C1C=CC=C2NN([CH2-])C=C12"],["153.04582","[(...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(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1 | [{"13C_centroid":38.10947024437567,"13C_max":38.84218733862379,"13C_min":37.37675315012754,"1H_centr(...TRUNCATED) | [{"category":"d","centroid":8.077928413553925,"delta":8.07790006492402,"j_values":"2.455322265625_",(...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) | C15H11BrClNO2 | [{"delta (ppm)":195.903824906498,"integral":0.0009437446528472,"intensity":0.0502663095349115,"width(...TRUNCATED) | [0.012244000099599361,0.0062060002237558365,0.008733999915421009,0.011656999588012695,0.016511000692(...TRUNCATED) | [
[
232.05237,
23.48
],
[
351.97344,
100
]
] | [
[
154.00542,
75.88
],
[
232.05237,
63.93
],
[
351.97344,
100
]
] | [[77.03858,21.33],[79.05423,40.18],[105.03349,15.53],[107.04914,4.97],[128.02615,5.58],[154.00542,10(...TRUNCATED) | [["105.03349","C=C=C=C(C#[O+])C=C"],["107.04914","[OH+]=CC1=CC=CC=C1"],["128.02615","[NH2+]=C1C=CC(C(...TRUNCATED) | [
[
230.03782,
16.46
],
[
349.95889,
100
]
] | [
[
230.03782,
42.88
],
[
256.01708,
40.52
],
[
349.95889,
100
]
] | [[34.9694,8.48],[40.01927,26.85],[77.03967,17.57],[78.91889,12.53],[129.03459,13.27],[131.05024,25.6(...TRUNCATED) | [["129.03459","[C-]#CC(=O)C1=CC=CC=C1"],["131.05024","[C-]#CC(=O)C1=CC=CCC1"],["151.99086","[N-]=C1C(...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(CC(=O)c1cccc(F)c1)C(=O)O | [{"13C_centroid":17.111171673025666,"13C_max":17.84391071404903,"13C_min":16.3784326320023,"1H_centr(...TRUNCATED) | [{"category":"ddd","centroid":7.773633481427222,"delta":7.77402616962794,"j_values":"1.20751953125_2(...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) | C11H11FO3 | [{"delta (ppm)":199.2744638577676,"integral":0.0004826489795663,"intensity":0.0256894112813559,"widt(...TRUNCATED) | [0.013125999830663204,0.024817999452352524,-0.0005549999768845737,0.021145999431610107,0.02074000053(...TRUNCATED) | [
[
123.02407,
50.37
],
[
139.05537,
16.93
],
[
165.07102,
71.17
],
[
193.06593,
28.29
],
[
211.0765,
100
]
] | [[41.00219,7.25],[41.03858,10.89],[69.03349,16.46],[123.02407,52.31],[125.03972,7.15],[137.03972,23.(...TRUNCATED) | [[41.03858,47.17],[43.01784,6.14],[43.05423,15.45],[44.99711,5.96],[55.01784,21.31],[67.01784,11.74](...TRUNCATED) | [["121.0448","C#CC1=CC=CC([FH+])=C1"],["123.02407","[C+]#CC=C(O)CC#CF"],["123.06045","C#CC1=CC=CC([F(...TRUNCATED) | [
[
137.04082,
13.91
],
[
165.07212,
17.92
],
[
209.06195,
100
]
] | [[18.99895,14.7],[71.01385,31.57],[85.0295,11.63],[95.03025,41.0],[123.02517,12.75],[137.04082,100.0(...TRUNCATED) | [[41.00329,100.0],[67.01894,11.08],[69.03459,14.91],[95.03025,92.66],[95.05024,13.85],[121.0459,23.2(...TRUNCATED) | [["121.0459","[C-]#CC1=CC=CC(F)C1"],["123.02517","C=C([O-])C#CC#CCF"],["137.04082","C=C=C=C(F)C=CC(=(...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) |
CS(=O)(=O)c1cc(F)c(CN2CCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)cc1F | [{"13C_centroid":43.96946054335705,"13C_max":44.70219252958486,"13C_min":43.23672855712924,"1H_centr(...TRUNCATED) | [{"category":"s","centroid":7.947820591532793,"delta":7.947820591532793,"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) | C20H22ClF2N5O3S | [{"delta (ppm)":162.4530796222935,"integral":0.0009470544582708,"intensity":0.0501270543451365,"widt(...TRUNCATED) | [0.014400999993085861,0.012783000245690346,0.012601000256836414,0.06238200142979622,0.02132499963045(...TRUNCATED) | [
[
205.01293,
3.19
],
[
486.11727,
100
]
] | [[196.0636,5.72],[280.09596,7.49],[282.11161,24.91],[294.11161,11.86],[296.12726,4.57],[380.10842,3.(...TRUNCATED) | [[57.0135,10.48],[109.07602,5.84],[155.06152,4.68],[160.08692,4.71],[161.00671,11.95],[162.10257,5.0(...TRUNCATED) | [["109.07602","[NH2+]=CN1C=CC=CC1"],["155.06152","C=C(F)C#CN1C=CNC1[OH2+]"],["160.08692","C1=CC[NH+](...TRUNCATED) | [
[
448.12604,
17.92
],
[
484.10272,
100
]
] | [[18.99895,2.59],[34.9694,22.47],[78.98592,3.28],[154.01775,2.2],[196.0647,2.3],[218.00928,4.65],[23(...TRUNCATED) | [[34.9694,100.0],[76.97027,4.1],[78.98592,18.45],[125.10842,3.52],[154.01775,8.6],[209.05995,3.52],[(...TRUNCATED) | [["125.10842","C=C[N-]C1CCNCC1"],["154.01775","C=[C-]N=C1C=NC(Cl)=CN1"],["18.99895","[F-]"],["196.06(...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) |
COc1c(C#N)cc(C(=O)Cl)cc1C1CC1 | [{"13C_centroid":61.06109891538612,"13C_max":61.79379491085544,"13C_min":60.3284029199168,"1H_centro(...TRUNCATED) | [{"category":"d","centroid":8.177157859996102,"delta":8.177229907500408,"j_values":"2.00048828125_",(...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) | C12H10ClNO2 | [{"delta (ppm)":167.2181041655858,"integral":0.0009437200612888,"intensity":0.0502867123784462,"widt(...TRUNCATED) | [0.02644900046288967,-0.01911200024187565,0.025642000138759613,-0.018868999555706978,0.0243640001863(...TRUNCATED) | [
[
218.03672,
9.33
],
[
236.04728,
100
]
] | [
[
160.0393,
11.44
],
[
194.00033,
21.55
],
[
196.01598,
30.13
],
[
218.03672,
28.26
],
[
236.04728,
100
]
] | [[41.03858,5.58],[65.03858,9.36],[67.05423,5.04],[76.01818,6.2],[87.02293,4.2],[91.05423,5.66],[106.(...TRUNCATED) | [["106.02874","C#CC(=C=[O+]C)C#N"],["108.04439","C=[O+]C(=C)C(=C)C#N"],["126.03383","N=C=[C+]C#CC#CC(...TRUNCATED) | [
[
198.05605,
23.94
],
[
234.03273,
100
]
] | [
[
34.9694,
100
],
[
170.06114,
63.06
],
[
194.00143,
34.35
],
[
198.05605,
68.08
],
[
234.03273,
88.68
]
] | [[34.9694,100.0],[52.01927,14.08],[69.03459,3.9],[140.05057,5.33],[154.02984,6.56],[168.04549,18.21](...TRUNCATED) | [["140.05057","N#CC1=[C-]C(C2=CC2)=CC=C1"],["154.02984","[N-]=C=C=C=C(C#CC1=CC1)C=O"],["168.04549","(...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) |
COC(=O)c1cc(O)ccc1O | [{"13C_centroid":52.27111346691403,"13C_max":53.0038017551008,"13C_min":51.53842517872726,"1H_centro(...TRUNCATED) | [{"category":"s","centroid":9.684761409950774,"delta":9.684761409950774,"j_values":null,"nH":1,"rang(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.999999974752427e-7,9.999999974752427e-7,9.999999974752427(...TRUNCATED) | C8H8O4 | [{"delta (ppm)":170.26255225060348,"integral":0.0009437204543763,"intensity":0.0502862925597486,"wid(...TRUNCATED) | [0.018290000036358833,0.00495600001886487,0.01039899978786707,0.016644999384880066,0.019214000552892(...TRUNCATED) | [
[
109.02841,
49.81
],
[
137.02332,
100
],
[
169.04954,
41.83
]
] | [
[
81.03349,
17.76
],
[
109.02841,
100
],
[
123.04406,
3.87
],
[
137.02332,
48.4
]
] | [[39.02293,8.03],[53.00219,11.49],[55.01784,14.53],[57.03349,10.04],[79.01784,9.62],[81.03349,100.0](...TRUNCATED) | [["109.02841","C#CC(=O)C(C)=C=[OH+]"],["123.04406","OC1C=CC=CC1=C=[OH+]"],["137.02332","C#CC(=O)C(=C(...TRUNCATED) | [
[
135.00877,
88.72
],
[
167.03498,
100
]
] | [
[
81.03459,
9.24
],
[
107.01385,
10.3
],
[
109.0295,
100
],
[
135.00877,
18.29
]
] | [[41.00329,51.26],[53.00329,40.5],[55.01894,54.34],[67.01894,30.94],[77.00329,21.42],[79.01894,43.85(...TRUNCATED) | [["107.01385","C#CC(=O)C([CH2-])=C=O"],["109.0295","C=C=C([O-])C=C=CO"],["123.00877","C#CC(=O)C(=C)C(...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) |
CNc1nc(-c2cccc(NC(=O)c3ccc(Cl)nc3)c2)c2cc(OC)c(OC)cc2n1 | [{"13C_centroid":56.42193992869252,"13C_max":57.23597772193232,"13C_min":55.44512462714766,"1H_centr(...TRUNCATED) | [{"category":"d","centroid":8.971197461233855,"delta":8.971181435811733,"j_values":"1.99951171875_",(...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) | C23H20ClN5O3 | [{"delta (ppm)":166.0468691253597,"integral":0.0009438767650482,"intensity":0.0502472973403822,"widt(...TRUNCATED) | [0.0333699993789196,0.033263999968767166,0.050547998398542404,0.0009730000165291131,0.08607999980449(...TRUNCATED) | [
[
423.12184,
1.13
],
[
450.13274,
100
]
] | [
[
389.16082,
8.48
],
[
418.10653,
6.25
],
[
432.12218,
11.28
],
[
433.10619,
6.28
],
[
450.13274,
100
]
] | [[54.03383,8.06],[72.98395,17.72],[96.98395,9.72],[110.96322,10.42],[111.99485,26.86],[112.97887,22.(...TRUNCATED) | [["110.96322","O=C=C=C=C=[C+]Cl"],["111.99485","C#C[NH+]=C(Cl)C#C"],["112.97887","[OH+]=C=C=C=C=CCl"(...TRUNCATED) | [
[
155.00176,
1.36
],
[
448.11819,
100
]
] | [[34.9694,33.09],[111.99595,17.32],[394.09639,3.39],[419.09164,8.99],[421.10729,7.36],[432.08689,15.(...TRUNCATED) | [[34.9694,100.0],[41.99854,10.18],[111.99595,8.83],[155.00176,2.22],[293.1044,3.36],[306.08841,3.16](...TRUNCATED) | [["111.99595","[N-]=CC=C=C=CCl"],["155.00176","C=C=C(Cl)N=C=CC(=[N-])O"],["293.1044","C=NC1=NC(=C2C=(...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) |
End of preview. Expand in Data Studio
The dataset from Albert's et al, downloaded from zenodo. It's on here for easier access and organisation.
- Downloads last month
- 341