position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
4.781,
0.9246,
-1.4171
],
[
-2.3292,
1.0628,
-4.5382
],
[
-3.2089,
2.6107,
-2.749
],
[
-0.0254,
4.5983,
-2.6787
],
[
3.7772,
0.6304,
-0.2864
],
[
0.8464,
2.9377,
-1.0399
],
[
1.7291,
1.9307,
-1.1186
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6251,
0,
0
],
[
0,
5.6659,
0
],
[
0,
0,
6.042
]
] | {
"object": {
"SMILES": "CCC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C",
"gap": 5.15927860548
},
"node": null
} |
[
[
4.1852,
2.0953,
-1.8752
],
[
4.1899,
0.568,
-1.8534
],
[
2.5317,
-2.0192,
1.4939
],
[
3.4047,
-2.1806,
0.4867
],
[
3.7071,
-0.0047,
-0.5408
],
[
4.3807,
-3.6272,
0.3734
],
[
1.7178,
-0.9746,
1.7331
],
[... | [
6,
6,
6,
6,
6,
17,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4774999999999996,
0,
0
],
[
0,
6.1297,
0
],
[
0,
0,
5.0592
]
] | {
"object": {
"SMILES": "CCC(=O)O/C(Cl)=C\\O",
"gap": 5.36608513186
},
"node": null
} |
[
[
0.9339,
0.2918,
-0.2279
],
[
4.625,
1.2091,
0.6981
],
[
5.0655,
-0.1342,
1.2938
],
[
3.0952,
1.3049,
0.6205
],
[
4.4502,
-1.3034,
0.5166
],
[
1.1292,
-3.0966,
-0.0521
],
[
2.4585,
0.1307,
-0.1516
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.69,
0,
0
],
[
0,
5.9094,
0
],
[
0,
0,
3.6959999999999997
]
] | {
"object": {
"SMILES": "C[C@H]1CCCC[C@]1(O)[C@@H]1CO1",
"gap": 9.069554637165
},
"node": null
} |
[
[
1.0541,
0.1064,
0.5025
],
[
0.73,
-2.041,
-6.59
],
[
0.62,
-2.1033,
-5.1664
],
[
2.2478,
-1.4142,
-3.2975
],
[
3.4378,
-0.9129,
-2.9331
],
[
1.9561,
-1.5061,
-6.848
],
[
3.094,
1.2118,
-0.64
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.002,
0,
0
],
[
0,
4.5562000000000005,
0
],
[
0,
0,
8.913599999999999
]
] | {
"object": {
"SMILES": "C[C@@H]1CO[C@H](/C=C/c2ccco2)O1",
"gap": 4.865395646940001
},
"node": null
} |
[
[
1.4584,
0.8224,
1.2946
],
[
3.9514,
1.0407,
1.6751
],
[
6.1031,
-3.5692,
-5.0806
],
[
5.3025,
-1.9876,
-3.2499
],
[
4.4075,
-1.5968,
-2.3219
],
[
3.0342,
-0.3341,
-0.273
],
[
2.8401,
0.8985,
0.6245
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.415299999999999,
0,
0
],
[
0,
6.4008,
0
],
[
0,
0,
8.1364
]
] | {
"object": {
"SMILES": "CC(=O)/C=C/SCC(C)C",
"gap": 4.783761491790001
},
"node": null
} |
[
[
-0.0684,
0.7662,
-0.525
],
[
4.7521,
3.1053,
-3.6686
],
[
6.8961,
-0.2059,
-4.2166
],
[
1.4367,
5.6254,
-0.0713
],
[
0.2231,
4.9839,
-0.3145
],
[
2.5763,
4.8404,
0.1104
],
[
3.131,
0.5935,
-1.5526
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4755,
0,
0
],
[
0,
7.7268,
0
],
[
0,
0,
5.6159
]
] | {
"object": {
"SMILES": "COC(/C=C/CN(C)c1ccccc1)OC",
"gap": 5.21370137558
},
"node": null
} |
[
[
1.2514,
-1.4523,
0.0323
],
[
2.3825,
-0.7286,
0.056
],
[
-0.033,
-0.771,
0.0108
],
[
2.3677,
0.7688,
0.0586
],
[
0.0238,
0.6993,
0.0227
],
[
-1.2917,
1.3757,
-0.0014
],
[
-2.3636,
-0.6609,
-0.0202
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1
] | [
[
6.8445,
0,
0
],
[
0,
5.5122,
0
],
[
0,
0,
2.319
]
] | {
"object": {
"SMILES": "[NH]c1nc(O)c2c(n1)=C[CH][C@@H](Cl)N=2",
"gap": 3.469451593875
},
"node": null
} |
[
[
2.8155,
-1.3477,
-0.4334
],
[
3.1699,
1.0344,
3.5249
],
[
2.5512,
1.2189,
4.719
],
[
2.6251,
0.0983,
-0.0371
],
[
2.4934,
0.5617,
2.3105
],
[
1.132,
0.965,
4.9609
],
[
1.0634,
0.2706,
2.5153
],
[
0.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1
] | [
[
5.2021,
0,
0
],
[
0,
3.5772,
0
],
[
0,
0,
7.899
]
] | {
"object": {
"SMILES": "CC(=O)/N=C1/C=CC(=S)c2nonc21",
"gap": 2.712975089485
},
"node": null
} |
[
[
3.9746,
-2.1984,
3.6652
],
[
3.3261,
-0.8031,
3.6303
],
[
3.8857,
0.0778,
2.5447
],
[
4.4698,
1.271,
2.7301
],
[
5.0255,
2.1575,
1.6477
],
[
8.3192,
1.3764,
0.2201
],
[
7.6683,
2.5803,
-0.4674
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0353,
0,
0
],
[
0,
7.2392,
0
],
[
0,
0,
5.719600000000001
]
] | {
"object": {
"SMILES": "CC/C=C/C[C@@H]1[C@H](O)CC[C@H]1C(=O)O",
"gap": 6.933460910739999
},
"node": null
} |
[
[
0.8212,
-0.583,
0.0339
],
[
-0.6006,
-0.9975,
-0.3783
],
[
1.936,
-0.9729,
-0.9506
],
[
-1.6707,
-0.5072,
0.5843
],
[
1.8768,
-0.2869,
-2.346
],
[
0.9002,
-0.9954,
-3.3101
],
[
1.6341,
1.1388,
-2.2101
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5527,
0,
0
],
[
0,
4.1543,
0
],
[
0,
0,
5.393000000000001
]
] | {
"object": {
"SMILES": "N[C@@H](CCCC[N+](=O)[O-])C(=O)O",
"gap": 4.868116785445
},
"node": null
} |
[
[
1.4077,
-0.5668,
0.0334
],
[
0.7753,
-1.4434,
-1.0716
],
[
2.9157,
-0.3364,
-0.1591
],
[
3.7906,
-1.5792,
0.0653
],
[
-0.6792,
-1.7779,
-0.685
],
[
0.8808,
-0.7792,
-2.3649
],
[
3.5493,
0.5918,
0.8105
],
... | [
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9521999999999995,
0,
0
],
[
0,
4.322,
0
],
[
0,
0,
5.4753
]
] | {
"object": {
"SMILES": "N[C@@H](C[C@H]1NSN[C@@H]1O)C(=O)O",
"gap": 4.67491595159
},
"node": null
} |
[
[
-1.1173,
1.2404,
-0.3707
],
[
0.3334,
1.352,
-0.8678
],
[
-1.5626,
-0.1933,
-0.3683
],
[
2.412,
-0.6515,
1.7958
],
[
1.4164,
0.3749,
1.2574
],
[
1.2173,
0.2534,
-0.2726
],
[
-0.6907,
-1.2037,
-0.4795
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.991,
0,
0
],
[
0,
5.8405000000000005,
0
],
[
0,
0,
4.8527000000000005
]
] | {
"object": {
"SMILES": "O=C(O)C1=CCC[C@@H]([C@H](O)CO)O1",
"gap": 5.55656482721
},
"node": null
} |
[
[
-1.4197,
-0.656,
0.6911
],
[
-1.3696,
0.7577,
0.174
],
[
-0.4102,
-1.5157,
0.5222
],
[
1.5899,
2.896,
-1.2745
],
[
0.1583,
2.3848,
-1.081
],
[
0.0628,
1.1318,
-0.2075
],
[
1.0747,
-2.1711,
-1.4382
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9805,
0,
0
],
[
0,
6.6439,
0
],
[
0,
0,
4.1197
]
] | {
"object": {
"SMILES": "O=C(O)[C@]1(O)C=CC[C@H]([C@H](O)CO)O1",
"gap": 6.24229173047
},
"node": null
} |
[
[
-0.403,
-1.2252,
-0.2241
],
[
-0.9773,
0.9361,
-0.1721
],
[
0.7646,
-0.6137,
0.4941
],
[
0.3891,
0.8747,
0.5266
],
[
1.5684,
0.4112,
-0.263
],
[
1.6139,
0.4831,
-2.2123
],
[
3.3171,
0.8303,
0.506
],
[
... | [
6,
6,
6,
6,
6,
35,
35,
7,
1,
1,
1,
1,
1
] | [
[
5.0663,
0,
0
],
[
0,
3.8764,
0
],
[
0,
0,
3.6008
]
] | {
"object": {
"SMILES": "BrC1(Br)[C@@H]2C=NC[C@@H]21",
"gap": 5.902149417345
},
"node": null
} |
[
[
-0.4436,
-1.2357,
-0.1747
],
[
-1.0143,
0.9273,
-0.1388
],
[
0.7369,
-0.6167,
0.513
],
[
0.3638,
0.8725,
0.5339
],
[
1.5223,
0.3978,
-0.2812
],
[
1.4966,
0.4373,
-2.0612
],
[
3.1418,
0.7862,
0.3637
],
[... | [
6,
6,
6,
6,
6,
17,
17,
7,
1,
1,
1,
1,
1
] | [
[
4.9174,
0,
0
],
[
0,
3.8714,
0
],
[
0,
0,
3.4423
]
] | {
"object": {
"SMILES": "ClC1(Cl)[C@@H]2C=NC[C@@H]21",
"gap": 6.60692429014
},
"node": null
} |
[
[
-0.6106,
-1.1326,
0.211
],
[
-0.8281,
1.0889,
0.0788
],
[
1.9004,
0.2338,
1.3017
],
[
0.4801,
-0.7691,
-0.7406
],
[
0.3682,
0.7482,
-0.8152
],
[
1.5799,
0.1245,
-0.1732
],
[
3.0583,
-0.9976,
3.075
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7189,
0,
0
],
[
0,
4.754099999999999,
0
],
[
0,
0,
6.615
]
] | {
"object": {
"SMILES": "N=C(N)NC[C@H]1[C@H]2C=NC[C@H]21",
"gap": 6.13888846728
},
"node": null
} |
[
[
-0.1447,
-1.5275,
-0.1345
],
[
-1.0051,
0.5399,
-0.0283
],
[
0.8836,
-0.7821,
0.6433
],
[
0.336,
0.6089,
0.6991
],
[
1.7648,
0.5387,
-1.5815
],
[
2.8528,
0.7904,
0.7869
],
[
1.6447,
0.3661,
-0.0796
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7183,
0,
0
],
[
0,
4.0152,
0
],
[
0,
0,
4.4047
]
] | {
"object": {
"SMILES": "O=C(O)C1(C(=O)O)[C@@H]2C=NC[C@@H]21",
"gap": 5.861332339770001
},
"node": null
} |
[
[
-0.3347,
-1.17,
0.2745
],
[
-0.8837,
0.997,
0.1843
],
[
0.7697,
-0.6064,
-0.5552
],
[
0.4108,
0.8806,
-0.6218
],
[
1.6376,
0.4276,
0.1393
],
[
1.798,
0.4505,
1.5733
],
[
-1.2088,
-0.3449,
0.7154
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3077000000000005,
0,
0
],
[
0,
3.9233000000000002,
0
],
[
0,
0,
3.5753000000000004
]
] | {
"object": {
"SMILES": "N[C@H]1[C@H]2C=NC[C@@H]12",
"gap": 6.016437234555
},
"node": null
} |
[
[
-0.6876,
-0.8575,
0.4012
],
[
-0.7869,
1.3122,
-0.1471
],
[
0.5541,
-0.6847,
-0.4212
],
[
0.5117,
0.7968,
-0.7764
],
[
1.5802,
0.2973,
0.147
],
[
1.6316,
0.6702,
1.6134
],
[
-1.4008,
0.1865,
0.5839
],
[... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.072,
0,
0
],
[
0,
3.9532000000000003,
0
],
[
0,
0,
4.202
]
] | {
"object": {
"SMILES": "O=C(O)[C@H]1[C@H]2C=NC[C@H]21",
"gap": 6.718490968845
},
"node": null
} |
[
[
-0.3832,
-1.3251,
-0.3682
],
[
-1.0944,
0.7877,
-0.233
],
[
0.6133,
-0.7113,
0.5736
],
[
0.1403,
0.7221,
0.6784
],
[
1.5009,
0.4292,
0.0805
],
[
1.8311,
0.7303,
-1.3775
],
[
2.6854,
0.7205,
0.9937
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
7,
1,
1,
1,
1,
1
] | [
[
5.6526,
0,
0
],
[
0,
4.4367,
0
],
[
0,
0,
4.547599999999999
]
] | {
"object": {
"SMILES": "FC(F)(F)C1(C(F)(F)F)[C@@H]2C=NC[C@@H]21",
"gap": 6.862711309610001
},
"node": null
} |
[
[
0.6517,
-3.4668,
4.4318
],
[
9.3269,
-0.5911,
4.3454
],
[
4.5372,
-1.6805,
6.5538
],
[
10.3794,
-4.4629,
2.7987
],
[
8.0369,
-5.3248,
2.83
],
[
2.0983,
-3.7257,
4.0471
],
[
10.2261,
-4.1006,
5.8226
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.2731,
0,
0
],
[
0,
6.2883000000000004,
0
],
[
0,
0,
5.4305
]
] | {
"object": {
"SMILES": "CCO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C",
"gap": 4.976962325645
},
"node": null
} |
[
[
1.243,
-0.6534,
-0.357
],
[
3.3613,
-1.3332,
4.7031
],
[
5.2028,
-1.348,
-1.9382
],
[
6.1955,
-1.8098,
0.3069
],
[
2.0374,
-4.9358,
5.9547
],
[
4.4791,
1.4545,
-0.9848
],
[
3.0556,
0.9804,
-0.8623
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.617699999999999,
0,
0
],
[
0,
8.2017,
0
],
[
0,
0,
9.5581
]
] | {
"object": {
"SMILES": "CO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C",
"gap": 5.044990788270001
},
"node": null
} |
[
[
0.7362,
0.1828,
0.3191
],
[
-1.3161,
1.1329,
-0.5341
],
[
0.2161,
-1.1001,
0.1975
],
[
-1.8466,
-0.1472,
-0.6585
],
[
0.6546,
2.6176,
0.1388
],
[
1.2562,
5.0562,
0.2175
],
[
-0.0089,
1.326,
-0.0407
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0474,
0,
0
],
[
0,
10.3706,
0
],
[
0,
0,
2.3209999999999997
]
] | {
"object": {
"SMILES": "O=C1N=C(O)C/C1=C/c1ccc(Cl)cc1",
"gap": 4.269466314344999
},
"node": null
} |
[
[
-0.8017,
1.0635,
1.2202
],
[
-0.951,
0.75,
-1.2815
],
[
1.2804,
1.2237,
-0.1968
],
[
-1.274,
-1.208,
0.2247
],
[
0.9638,
-0.7389,
1.3102
],
[
-1.5205,
0.3079,
0.0815
],
[
0.715,
0.7763,
1.1663
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9559,
0,
0
],
[
0,
6.1392,
0
],
[
0,
0,
4.544600000000001
]
] | {
"object": {
"SMILES": "O=C(Cl)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)O1)C2",
"gap": 5.923918525385001
},
"node": null
} |
[
[
-2.1494,
0.0664,
0.055
],
[
-1.2534,
1.2603,
0.421
],
[
-1.3942,
-1.2659,
0.1867
],
[
0.0466,
1.2568,
-0.3997
],
[
-0.0892,
-1.2608,
-0.6283
],
[
2.2641,
-0.0993,
-0.5033
],
[
1.7767,
-0.1308,
0.9321
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8131,
0,
0
],
[
0,
5.0624,
0
],
[
0,
0,
4.7364
]
] | {
"object": {
"SMILES": "O=C(Cl)[C@H]1CC12CCCCC2",
"gap": 6.598760874625
},
"node": null
} |
[
[
-2.5106,
4.2869,
-1.0362
],
[
-1.4711,
4.6759,
-0.1878
],
[
-2.5161,
3.0048,
-1.5881
],
[
-0.44,
3.7868,
0.1072
],
[
-1.4877,
2.1101,
-1.2928
],
[
1.8502,
-1.5147,
-0.3045
],
[
-0.4387,
2.4966,
-0.4443
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3698999999999995,
0,
0
],
[
0,
8.2015,
0
],
[
0,
0,
3.0393999999999997
]
] | {
"object": {
"SMILES": "N=C(NOCC(=O)O)c1ccccc1",
"gap": 5.11029811239
},
"node": null
} |
[
[
1.7622,
0.7114,
-1.5023
],
[
3.8712,
5.7784,
1.98
],
[
3.6438,
4.2947,
1.7204
],
[
4.2943,
-1.6912,
-0.5764
],
[
4.5907,
-0.72,
0.3413
],
[
3.6046,
1.5662,
0.8172
],
[
2.8716,
-0.1162,
-0.9376
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3492,
0,
0
],
[
0,
9.0182,
0
],
[
0,
0,
5.4041
]
] | {
"object": {
"SMILES": "Cc1nccn1C/C(O)=N\\CCF",
"gap": 6.489915334425
},
"node": null
} |
[
[
6.8886,
-0.1863,
-2.2601
],
[
5.3374,
1.715,
-2.3506
],
[
0.3368,
0.2814,
1.5208
],
[
0.8959,
-0.3112,
0.3883
],
[
1.1229,
0.4876,
2.6586
],
[
2.2428,
-0.6788,
0.3829
],
[
2.4602,
0.1012,
2.6627
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5484,
0,
0
],
[
0,
6.1582,
0
],
[
0,
0,
6.9582999999999995
]
] | {
"object": {
"SMILES": "CN(C)/C=C(/C(=O)c1ccccc1)C(C#N)C#N",
"gap": 4.742944414215
},
"node": null
} |
[
[
2.2754,
0.3949,
1.7415
],
[
3.0648,
-1.2256,
0.0205
],
[
3.0446,
3.385,
-1.8454
],
[
3.8611,
5.1064,
2.2541
],
[
0.5273,
1.4464,
-1.0878
],
[
3.0228,
4.6087,
1.2531
],
[
5.0275,
4.4268,
2.6153
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5382,
0,
0
],
[
0,
8.0457,
0
],
[
0,
0,
6.099
]
] | {
"object": {
"SMILES": "CC1(C)CCC[C@@]2(C)c3cccc(O)c3C[C@@H]12",
"gap": 6.038206342595
},
"node": null
} |
[
[
0.7642,
-2.2168,
0.2945
],
[
7.2973,
-2.3481,
0.3921
],
[
2.2959,
-2.2426,
0.2723
],
[
5.7972,
2.6102,
0.9304
],
[
2.9225,
-1.021,
0.9605
],
[
4.6267,
1.6282,
0.6579
],
[
8.5942,
-0.4422,
2.4266
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.7737,
0,
0
],
[
0,
6.7936,
0
],
[
0,
0,
5.023899999999999
]
] | {
"object": {
"SMILES": "CCC[C@@H]1C[C@@H](C)[C@@H](CCO)N2CCC[C@@H]12",
"gap": 7.687216276625
},
"node": null
} |
[
[
1.516,
-4.2754,
3.9598
],
[
1.3467,
2.6679,
-0.3549
],
[
-0.1927,
2.8325,
-0.4638
],
[
1.9122,
1.7341,
-1.3982
],
[
-0.9657,
1.5212,
-0.6612
],
[
1.9191,
0.3963,
-1.3539
],
[
-0.8175,
0.4641,
0.4386
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4725,
0,
0
],
[
0,
8.6711,
0
],
[
0,
0,
7.3314
]
] | {
"object": {
"SMILES": "COC(=O)[C@H]1C[C@@H]2C=CCCCCN2C1=O",
"gap": 6.239570591965
},
"node": null
} |
[
[
-1.7292,
-0.9591,
-0.1098
],
[
-2.1758,
0.482,
0.2358
],
[
-0.6561,
-1.4595,
0.8173
],
[
-1.0345,
1.505,
0.3912
],
[
0.6559,
-1.2912,
0.6242
],
[
2.8229,
-0.9504,
-0.6934
],
[
3.5273,
0.4077,
-0.846
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1372,
0,
0
],
[
0,
4.5841,
0
],
[
0,
0,
3.5586
]
] | {
"object": {
"SMILES": "O=C1CC[C@H]2C=CCCCCN12",
"gap": 6.3593006861850006
},
"node": null
} |
[
[
-0.0216,
1.0964,
-0.0334
],
[
0.6869,
-0.2031,
0.213
],
[
-1.4246,
-0.7498,
-1.1467
],
[
-1.9391,
-1.2551,
-2.1236
],
[
-3.0374,
-0.7558,
-4.2277
],
[
-3.6593,
-1.1035,
-5.4218
],
[
-3.3639,
-3.4398,
-4.848... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6897,
0,
0
],
[
0,
7.166399999999999,
0
],
[
0,
0,
8.0708
]
] | {
"object": {
"SMILES": "O/N=C/c1cc(F)ccc1C#CC1CC1",
"gap": 4.438176901655
},
"node": null
} |
[
[
3.7883,
1.0047,
1.1002
],
[
3.9901,
0.3831,
-3.4785
],
[
4.095,
0.1613,
-2.0014
],
[
4.8154,
1.1573,
-4.1989
],
[
2.8038,
0.5736,
-1.2592
],
[
5.3353,
2.1974,
-7.8392
],
[
6.6573,
2.8604,
-8.2448
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6229,
0,
0
],
[
0,
4.8573,
0
],
[
0,
0,
11.1112
]
] | {
"object": {
"SMILES": "C[C@]1(CC/C=C/C(=O)N2CCOC2=O)CO1",
"gap": 5.749765661065
},
"node": null
} |
[
[
1.0448,
-0.0758,
-0.0116
],
[
-0.3598,
-0.0779,
-0.0457
],
[
2.2623,
-0.0295,
0.0227
],
[
4.5164,
-1.1646,
-0.0898
],
[
-1.1078,
-1.188,
-0.1889
],
[
5.8433,
-0.8665,
-0.0239
],
[
4.4184,
1.1541,
0.2204
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1
] | [
[
9.8376,
0,
0
],
[
0,
4.3596,
0
],
[
0,
0,
0.7052
]
] | {
"object": {
"SMILES": "O=[N+]([O-])/C=C/C#Cc1ccsc1",
"gap": 3.7007483668
},
"node": null
} |
[
[
0.9721,
0.4086,
0.2579
],
[
7.3186,
0.7431,
1.5426
],
[
6.9605,
1.7176,
3.728
],
[
8.6924,
0.7799,
1.747
],
[
8.3365,
1.7602,
3.9461
],
[
0.2401,
-0.1306,
-0.9739
],
[
2.4852,
0.3189,
0.1187
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.201500000000001,
0,
0
],
[
0,
3.3232,
0
],
[
0,
0,
6.7252
]
] | {
"object": {
"SMILES": "NCCCO/N=C/c1ccc(F)cc1",
"gap": 4.83818426189
},
"node": null
} |
[
[
1.045,
0.6797,
-1.1345
],
[
8.1238,
-0.4022,
-2.4865
],
[
6.9387,
-1.0589,
-2.8292
],
[
8.3599,
-0.0462,
-1.1586
],
[
5.9933,
-1.358,
-1.8491
],
[
7.4128,
-0.3461,
-0.1767
],
[
2.8069,
1.6499,
0.4728
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.806700000000001,
0,
0
],
[
0,
4.9214,
0
],
[
0,
0,
7.0253
]
] | {
"object": {
"SMILES": "C=C1C[C@@H](C(=O)O)N(Cc2ccccc2)C1=O",
"gap": 5.444998148505
},
"node": null
} |
[
[
-1.1575,
0.0295,
0.6933
],
[
-0.243,
-0.9714,
1.0235
],
[
-0.7661,
1.0291,
-0.2004
],
[
1.0432,
-0.9763,
0.4876
],
[
0.5124,
1.0391,
-0.7505
],
[
3.4353,
1.1764,
-1.4326
],
[
7.1152,
1.1383,
-1.3793
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1028,
0,
0
],
[
0,
4.9914000000000005,
0
],
[
0,
0,
4.0235
]
] | {
"object": {
"SMILES": "OC1=NCNC2=CN(c3ccccc3)N[C@@H]21",
"gap": 4.72933872169
},
"node": null
} |
[
[
1.2183,
-5.8854,
-3.9941
],
[
9.8471,
-2.3552,
-4.4574
],
[
8.9843,
-2.1096,
-3.1926
],
[
8.5639,
-2.1859,
-5.3106
],
[
2.8722,
-1.4347,
-3.1304
],
[
5.06,
-0.0668,
-3.6064
],
[
7.715,
-2.4642,
-4.03
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.485,
0,
0
],
[
0,
7.2293,
0
],
[
0,
0,
4.0336
]
] | {
"object": {
"SMILES": "COC(=O)[C@H](N)Cc1cnc(C2CCC2)[nH]1",
"gap": 5.319825777275
},
"node": null
} |
[
[
1.2644,
0.8508,
0.9228
],
[
2.436,
2.0065,
-0.9848
],
[
3.7709,
1.1089,
0.9564
],
[
8.1373,
-0.1041,
-3.3368
],
[
3.8986,
-2.5778,
-3.3808
],
[
2.6954,
-2.5879,
-1.0394
],
[
3.3191,
-2.0091,
-2.1217
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.814599999999999,
0,
0
],
[
0,
6.605600000000001,
0
],
[
0,
0,
6.0642
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1",
"gap": 5.29533553073
},
"node": null
} |
[
[
2.1874,
3.0742,
-2.0861
],
[
4.2829,
0.0005,
2.2168
],
[
3.523,
0.785,
-5.3383
],
[
3.0236,
0.8862,
-1.1073
],
[
2.2486,
0.2119,
1.0354
],
[
4.0037,
1.693,
-3.2182
],
[
3.4172,
2.1714,
-1.8836
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9784999999999995,
0,
0
],
[
0,
4.7289,
0
],
[
0,
0,
9.0408
]
] | {
"object": {
"SMILES": "COCOC[C@@](C)(N)C(=O)OC",
"gap": 6.440934841335
},
"node": null
} |
[
[
0.4213,
-0.1994,
0.1877
],
[
2.5002,
-0.1746,
1.6461
],
[
5.902,
5.8144,
-5.571
],
[
3.5892,
2.8069,
-3.5368
],
[
3.9418,
0.5065,
-2.3079
],
[
1.7151,
0.5603,
0.549
],
[
3.3947,
1.7551,
-2.4915
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1457,
0,
0
],
[
0,
8.062999999999999,
0
],
[
0,
0,
8.975200000000001
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H](N)Cc1cnc(C(C)C)[nH]1",
"gap": 5.308941223255
},
"node": null
} |
[
[
4.1247,
-0.5434,
-0.583
],
[
3.3349,
0.7319,
1.4444
],
[
0.4537,
1.2955,
-4.9031
],
[
4.1243,
4.6415,
-1.5237
],
[
2.6204,
3.8347,
-4.3891
],
[
2.4437,
2.793,
-5.5139
],
[
1.7435,
3.6796,
-1.2255
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2253,
0,
0
],
[
0,
6.9482,
0
],
[
0,
0,
8.335899999999999
]
] | {
"object": {
"SMILES": "CC(C)[C@@]12C=C3[C@@H](CC[C@@]3(C)O)[C@@](C)(CC1)O2",
"gap": 6.560664935555
},
"node": null
} |
[
[
7.0722,
-3.0417,
-7.5375
],
[
9.4035,
3.0825,
0.5928
],
[
7.7124,
1.3157,
1.27
],
[
8.9319,
2.5616,
-5.7536
],
[
8.2098,
-2.2749,
-8.2204
],
[
9.4852,
-3.114,
-8.3803
],
[
10.627,
-2.4129,
-9.1381
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1662,
0,
0
],
[
0,
7.9254999999999995,
0
],
[
0,
0,
12.374300000000002
]
] | {
"object": {
"SMILES": "CCCCCCCCC[C@@H](C)CCC=C(C)C",
"gap": 7.094008082535
},
"node": null
} |
[
[
3.4373,
-2.6997,
1.6087
],
[
7.9662,
0.6721,
-2.5247
],
[
6.2678,
-0.8877,
-3.5309
],
[
3.2587,
-1.4796,
0.7185
],
[
5.5696,
1.2002,
-2.3662
],
[
6.5159,
-0.6763,
-0.9507
],
[
5.1759,
-1.3865,
-0.685
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2540000000000004,
0,
0
],
[
0,
5.1738,
0
],
[
0,
0,
6.9856
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H](O)C(C)(C)C=O",
"gap": 5.907591694355
},
"node": null
} |
[
[
0.8783,
1.5486,
-0.9869
],
[
10.2632,
0.7985,
-3.9946
],
[
7.4093,
1.2312,
-1.3151
],
[
2.4079,
1.4622,
-0.9945
],
[
9.161,
0.092,
-4.2506
],
[
5.5605,
-3.6334,
-1.5038
],
[
2.9287,
0.174,
-1.6473
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3272,
0,
0
],
[
0,
7.0108,
0
],
[
0,
0,
5.2752
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1[C@H](C)C[C@@H](CCC)[C@@H]2CCCN12",
"gap": 6.28038766954
},
"node": null
} |
[
[
1.1164,
-0.1461,
0.259
],
[
5.3863,
2.4271,
0.9506
],
[
6.731,
2.4479,
1.3082
],
[
6.7497,
0.0328,
1.275
],
[
3.2194,
1.2433,
0.4132
],
[
4.7157,
-1.3022,
0.6331
],
[
4.6981,
1.2242,
0.7499
],
[
5.4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.453700000000001,
0,
0
],
[
0,
5.533200000000001,
0
],
[
0,
0,
4.2912
]
] | {
"object": {
"SMILES": "C[C@@]1(C(=O)O)Cc2ccc(O)cc2CN1",
"gap": 5.68717947545
},
"node": null
} |
[
[
5.8752,
-6.9887,
0.4128
],
[
0.778,
-1.617,
-1.536
],
[
2.3073,
0.3232,
-2.0627
],
[
6.9726,
-5.9679,
0.1519
],
[
2.9688,
-1.4193,
-0.3068
],
[
4.4884,
-1.1344,
-0.3656
],
[
5.8197,
-2.6517,
1.2235
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7056,
0,
0
],
[
0,
8.9001,
0
],
[
0,
0,
6.0215
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(\\CCC(C)C)[N+](=O)[O-]",
"gap": 4.879001339465001
},
"node": null
} |
[
[
2.2122,
2.8488,
-1.6477
],
[
9.1566,
-0.2685,
6.273
],
[
1.8477,
1.5881,
5.4356
],
[
3.2851,
-1.1019,
5.0093
],
[
1.8245,
2.4887,
-0.2099
],
[
7.9902,
-0.9597,
5.5575
],
[
3.0274,
2.1137,
0.6649
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.950999999999999,
0,
0
],
[
0,
5.3835,
0
],
[
0,
0,
9.4156
]
] | {
"object": {
"SMILES": "CCCC[C@H]1C=C[C@H](CCCC)[Si]1(C)C",
"gap": 6.971556849810001
},
"node": null
} |
[
[
0.8752,
-0.2541,
-0.1095
],
[
6.4448,
-0.1579,
-1.2588
],
[
7.1421,
-1.3552,
-1.3869
],
[
5.1191,
-2.5615,
-0.8425
],
[
4.3537,
1.1649,
-0.7164
],
[
2.9409,
-1.3938,
-0.4385
],
[
5.0862,
-0.1378,
-0.9231
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8177,
0,
0
],
[
0,
7.1076,
0
],
[
0,
0,
3.2571
]
] | {
"object": {
"SMILES": "CN1Cc2cc(O)ccc2C[C@@H]1C(=O)O",
"gap": 5.711669721995
},
"node": null
} |
[
[
0.798,
-0.178,
0.0084
],
[
2.3606,
-2.6008,
0.5072
],
[
9.1328,
2.4102,
1.8368
],
[
5.0138,
2.4253,
0.8751
],
[
6.3717,
2.479,
1.1856
],
[
6.4076,
0.0593,
1.2508
],
[
2.8415,
1.1615,
0.4903
],
[
4.3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7942,
0,
0
],
[
0,
6.7255,
0
],
[
0,
0,
4.9756
]
] | {
"object": {
"SMILES": "COc1ccc2c(c1)CN(C)[C@](C)(C(=O)O)C2",
"gap": 5.357921716345
},
"node": null
} |
[
[
1.0059,
0.983,
-1.5734
],
[
3.7585,
-4.3931,
-1.8448
],
[
3.0849,
-0.9454,
2.9352
],
[
3.5608,
1.1778,
-0.9591
],
[
4.6827,
0.5206,
-1.3403
],
[
2.1757,
0.5047,
-0.698
],
[
4.6362,
-0.8632,
-2.0332
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5478000000000005,
0,
0
],
[
0,
7.1426,
0
],
[
0,
0,
6.5613
]
] | {
"object": {
"SMILES": "COC(=O)[C@@]12[C@H](C)[CH][CH][C@H]3O[C@](C)(O[C@H]31)[C@H]2O",
"gap": 6.087186835685
},
"node": null
} |
[
[
0.9899,
-0.3697,
0.3116
],
[
5.236,
-0.1352,
-0.418
],
[
2.8655,
1.7393,
1.3821
],
[
2.477,
-0.3408,
0.0964
],
[
3.1251,
1.0658,
0.0989
],
[
4.5987,
1.0212,
-0.2258
],
[
4.5224,
-1.4301,
-0.2991
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1
] | [
[
5.8153999999999995,
0,
0
],
[
0,
5.0474,
0
],
[
0,
0,
3.078
]
] | {
"object": {
"SMILES": "CC1=NC(=O)C=C(Cl)[C@@H]1C#N",
"gap": 4.827299707870001
},
"node": null
} |
[
[
2.7845,
0.2927,
-0.2326
],
[
1.632,
1.1695,
-0.78
],
[
-0.6892,
-4.6748,
-0.3053
],
[
-1.5223,
-3.9633,
-1.2936
],
[
2.5213,
-1.191,
-0.3208
],
[
0.7916,
0.4532,
-1.8515
],
[
0.5849,
-4.2153,
-0.2782
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3895,
0,
0
],
[
0,
7.6485,
0
],
[
0,
0,
4.431900000000001
]
] | {
"object": {
"SMILES": "O=C1[C@@H]2C=C[CH][CH][C@H]1[C@@H]1CCCC=C21",
"gap": 4.75110782973
},
"node": null
} |
[
[
2.5692,
-0.2863,
0.0674
],
[
2.3285,
1.1646,
0.5341
],
[
1.3038,
-1.1515,
0.1741
],
[
0.9198,
1.6508,
0.3
],
[
-2.0263,
-0.9623,
0.467
],
[
-1.8635,
-1.0236,
-2.0232
],
[
-2.2255,
0.3345,
0.7064
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.229,
0,
0
],
[
0,
5.0588,
0
],
[
0,
0,
4.9681
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H]2C=C[C@H]1C1=CCCC[C@H]12",
"gap": 4.61505090448
},
"node": null
} |
[
[
5.7372,
-1.7064,
-2.4771
],
[
9.5227,
2.5682,
-0.1059
],
[
8.6064,
3.6462,
-2.1933
],
[
8.2926,
4.7926,
0.0296
],
[
6.0156,
-1.3,
-1.2345
],
[
5.3263,
-1.816,
0.0014
],
[
4.2254,
1.6956,
1.4129
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.298,
0,
0
],
[
0,
8.1069,
0
],
[
0,
0,
5.6373
]
] | {
"object": {
"SMILES": "C=CC[C@H](O)[C@@H]1C[C@H]1C(=O)OC(C)(C)C",
"gap": 7.219180453765
},
"node": null
} |
[
[
2.5937,
-0.8336,
2.808
],
[
3.5059,
1.4258,
3.5481
],
[
4.437,
-0.705,
4.523
],
[
8.2924,
-5.1202,
-1.6666
],
[
8.3426,
-3.2516,
-4.1418
],
[
10.4959,
-2.9707,
-1.9292
],
[
6.7007,
-1.3035,
-1.9067
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3163,
0,
0
],
[
0,
7.824,
0
],
[
0,
0,
10.0384
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)[C@@H]1C[C@H]1/C=C/[Si](C)(C)C",
"gap": 6.67223161426
},
"node": null
} |
[
[
0.8781,
0.9267,
-0.3489
],
[
1.3762,
2.2256,
-1.0206
],
[
2.006,
-0.1035,
-0.1948
],
[
3.1045,
-4.0587,
-4.6437
],
[
2.6866,
-3.5599,
-3.4131
],
[
3.5968,
-1.8093,
-5.3709
],
[
3.171,
0.2047,
-3.8848
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1199,
0,
0
],
[
0,
8.0074,
0
],
[
0,
0,
7.53
]
] | {
"object": {
"SMILES": "Oc1ccc2c(c1)C[C@@H]1[C@H](O)CCC[C@H]1O2",
"gap": 5.2844509767100005
},
"node": null
} |
[
[
1.5008,
-0.4873,
-1.5947
],
[
2.8896,
0.5232,
1.8754
],
[
2.3438,
-0.8239,
1.3788
],
[
4.4143,
0.475,
2.053
],
[
9.5721,
-1.1284,
-0.5979
],
[
8.6864,
-0.5156,
0.2843
],
[
7.7028,
-2.1205,
-1.7603
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.141300000000001,
0,
0
],
[
0,
4.2296,
0
],
[
0,
0,
5.4167000000000005
]
] | {
"object": {
"SMILES": "CO[C@@H]1CCC[C@H]2Oc3ccc(O)cc3C[C@H]12",
"gap": 5.257239591659999
},
"node": null
} |
[
[
0.7716,
0.8399,
0.0932
],
[
1.0437,
2.3451,
0.3113
],
[
2.0477,
0.0788,
-0.2933
],
[
3.6737,
1.8568,
-5.4258
],
[
3.8048,
0.8957,
-6.4253
],
[
3.0596,
2.5998,
-3.0643
],
[
3.0681,
-0.7943,
-4.8564
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1093,
0,
0
],
[
0,
5.7712,
0
],
[
0,
0,
9.2218
]
] | {
"object": {
"SMILES": "Oc1ccc2c(c1)O[C@@H]1CCC[C@@H](O)[C@H]1C2",
"gap": 5.77969818462
},
"node": null
} |
[
[
2.6128,
0.0107,
-0.9821
],
[
-4.4612,
1.1104,
1.1744
],
[
1.5398,
0.7936,
-1.3883
],
[
-4.1038,
2.2228,
0.1645
],
[
2.4286,
-0.964,
0.0041
],
[
-3.4035,
-0.0269,
1.2279
],
[
-0.9118,
1.4594,
-1.2932
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0303,
0,
0
],
[
0,
5.4779,
0
],
[
0,
0,
5.1182
]
] | {
"object": {
"SMILES": "Oc1cccc2c1O[C@@H]1CCC[C@@H](O)[C@H]1C2",
"gap": 5.69806402947
},
"node": null
} |
[
[
3.7106,
0.7187,
-0.2172
],
[
3.5859,
-0.7874,
-0.5493
],
[
2.3768,
1.3594,
0.2423
],
[
-3.6094,
0.7306,
-0.0743
],
[
-2.3729,
1.3779,
-0.0139
],
[
-2.4991,
-1.4141,
0.0445
],
[
0.0057,
-1.493,
0.2643
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.14,
0,
0
],
[
0,
5.0168,
0
],
[
0,
0,
3.7359
]
] | {
"object": {
"SMILES": "Oc1ccc2c(c1)C=C1[C@H](O)CCC[C@@H]1O2",
"gap": 4.2993988379
},
"node": null
} |
[
[
3.6861,
0.7471,
-0.336
],
[
3.613,
-0.7961,
-0.5007
],
[
2.3846,
1.3806,
0.208
],
[
-2.4868,
-1.4012,
-0.0292
],
[
-3.6655,
-0.6624,
-0.0932
],
[
0.0252,
-1.4881,
0.2194
],
[
-2.368,
1.3903,
0.0324
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.0828,
0,
0
],
[
0,
5.0233,
0
],
[
0,
0,
3.8558000000000003
]
] | {
"object": {
"SMILES": "Oc1ccc2c(c1)O[C@H]1CCC[C@@H](O)C1=C2",
"gap": 4.636820012519999
},
"node": null
} |
[
[
-3.7034,
-0.6273,
-0.1446
],
[
3.6695,
0.6391,
-0.3708
],
[
-2.548,
-1.3948,
-0.0512
],
[
3.5485,
-0.8983,
-0.5489
],
[
-3.6193,
0.7684,
-0.1317
],
[
2.3811,
1.311,
0.1601
],
[
-0.0415,
-1.5047,
0.2185
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1861,
0,
0
],
[
0,
5.765700000000001,
0
],
[
0,
0,
3.8712999999999997
]
] | {
"object": {
"SMILES": "Oc1cccc2c1O[C@H]1CCC[C@@H](O)C1=C2",
"gap": 4.59328179644
},
"node": null
} |
[
[
1.9723,
-1.4726,
-0.7624
],
[
8.2738,
0.5545,
0.9233
],
[
2.1208,
-1.9103,
-2.0123
],
[
7.0719,
-0.3545,
1.1328
],
[
6.0037,
0.4701,
-6.8536
],
[
6.1851,
-0.8881,
-7.1097
],
[
5.6055,
0.8657,
-5.5791
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.743600000000001,
0,
0
],
[
0,
4.7718,
0
],
[
0,
0,
9.979099999999999
]
] | {
"object": {
"SMILES": "C=CCN1[C@H](C(=O)OCC)[C@H]1c1ccccn1",
"gap": 5.1701631595
},
"node": null
} |
[
[
0.6386,
0.2628,
-0.9052
],
[
2.3379,
-0.431,
0.8566
],
[
5.6185,
2.4753,
1.9579
],
[
7.1611,
2.1593,
-0.0212
],
[
4.3213,
7.015,
-0.6206
],
[
3.2294,
6.1573,
-1.2039
],
[
1.7067,
0.7412,
0.0886
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2126,
0,
0
],
[
0,
9.0234,
0
],
[
0,
0,
4.8246
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1O[C@@H]1[C@H]1N(C2CC2)C(=O)C1(C)C",
"gap": 7.15115199114
},
"node": null
} |
[
[
6.5316,
4.0192,
-0.8789
],
[
6.2022,
3.7876,
0.6039
],
[
5.2827,
4.3916,
-1.6925
],
[
4.4085,
-1.2883,
-1.443
],
[
5.0975,
-0.1443,
-1.4108
],
[
2.4296,
-0.1626,
-0.3492
],
[
2.6238,
2.3145,
0.2421
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8802,
0,
0
],
[
0,
7.8531,
0
],
[
0,
0,
4.6083
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@]23O[C@H]4CCC[C@@H](O2)[C@H]4CC3=C1",
"gap": 4.66947367458
},
"node": null
} |
[
[
2.5662,
-2.6929,
-0.2642
],
[
5.3208,
-1.8118,
-4.1795
],
[
-1.0175,
0.9884,
-0.3043
],
[
-0.492,
0.8018,
-1.5835
],
[
-0.3595,
0.4345,
0.7954
],
[
0.6832,
0.0692,
-1.7574
],
[
0.8116,
-0.3021,
0.6138
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.168700000000001,
0,
0
],
[
0,
4.8323,
0
],
[
0,
0,
7.128
]
] | {
"object": {
"SMILES": "COC[C@H](N[C@@H](C)c1ccccc1)C1CC1",
"gap": 5.896707140335001
},
"node": null
} |
[
[
0.5156,
0.1843,
0.6444
],
[
3.4277,
3.4034,
3.4419
],
[
3.9417,
3.3211,
2.1469
],
[
2.4533,
2.493,
3.8534
],
[
3.4828,
2.334,
1.2741
],
[
1.9942,
1.5106,
2.9744
],
[
2.3606,
-4.6026,
0.1611
],
[
1.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0587,
0,
0
],
[
0,
9.6877,
0
],
[
0,
0,
6.4681999999999995
]
] | {
"object": {
"SMILES": "C[C@H](N[C@@H](CO)C1CC1)c1ccccc1",
"gap": 6.1933112373800006
},
"node": null
} |
[
[
5.9285,
1.0249,
-0.7228
],
[
4.2206,
2.1304,
2.9441
],
[
-0.1748,
0.8057,
8.2873
],
[
-1.3095,
1.504,
6.2679
],
[
-1.3971,
0.6934,
8.9479
],
[
-2.5345,
1.3965,
6.9145
],
[
4.4499,
2.5216,
1.4763
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.911900000000001,
0,
0
],
[
0,
3.4362,
0
],
[
0,
0,
11.7242
]
] | {
"object": {
"SMILES": "C/C(O)=N\\CCCO/N=C/c1ccc(F)cc1",
"gap": 4.83818426189
},
"node": null
} |
[
[
1.0788,
-0.7661,
0.4171
],
[
4.3177,
5.4256,
-0.6638
],
[
5.6223,
3.9192,
-2.2211
],
[
3.1036,
3.7571,
-2.1039
],
[
4.4609,
1.2197,
2.4321
],
[
6.359,
0.5771,
0.8859
],
[
2.2811,
-0.1758,
-0.2759
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7246999999999995,
0,
0
],
[
0,
7.6521,
0
],
[
0,
0,
6.2694
]
] | {
"object": {
"SMILES": "C[C@H]1O[C@@H]1[C@H]1N(C(C)(C)C)C(=O)C1(C)C",
"gap": 7.1838056532
},
"node": null
} |
[
[
3.8799,
4.8428,
-4.0268
],
[
6.994,
0.6616,
6.2451
],
[
5.1487,
4.061,
-4.3891
],
[
4.9407,
2.5425,
-4.5361
],
[
7.3873,
0.8221,
2.0365
],
[
5.1324,
1.6667,
1.9272
],
[
7.301,
0.7384,
3.4257
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.207700000000001,
0,
0
],
[
0,
6.2995,
0
],
[
0,
0,
12.608799999999999
]
] | {
"object": {
"SMILES": "CCC[C@H]1O[C@@H]1/C=N/c1ccc(OC)cc1",
"gap": 4.644983428035
},
"node": null
} |
[
[
1.3285,
-0.5337,
-0.4467
],
[
2.1267,
0.4421,
-0.0128
],
[
2.9525,
1.339,
-0.8935
],
[
4.4697,
1.2009,
-0.6088
],
[
7.6648,
3.624,
-3.807
],
[
8.3587,
2.7738,
-4.5802
],
[
6.2384,
1.9334,
-2.404
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1426,
0,
0
],
[
0,
6.3578,
0
],
[
0,
0,
7.276400000000001
]
] | {
"object": {
"SMILES": "C=CCCc1cc(/C=C/[N+](=O)[O-])co1",
"gap": 4.09803458853
},
"node": null
} |
[
[
1.0281,
-0.0647,
0.0812
],
[
6.5708,
-2.477,
-1.0341
],
[
5.206,
-2.4417,
-0.7655
],
[
6.6029,
-0.0505,
-1.0362
],
[
3.0876,
1.1795,
-0.7675
],
[
2.5492,
0.0462,
0.13
],
[
7.2611,
-1.2686,
-1.1407
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.441500000000001,
0,
0
],
[
0,
5.5754,
0
],
[
0,
0,
2.9521
]
] | {
"object": {
"SMILES": "C[C@@H]1CNc2cc(Cl)ccc2N1",
"gap": 5.18648999053
},
"node": null
} |
[
[
0.9918,
0.0316,
0.0406
],
[
3.092,
-0.2737,
1.4506
],
[
5.7577,
-0.8247,
-3.3753
],
[
4.7917,
0.3007,
-3.6521
],
[
4.307,
-1.0227,
-3.0273
],
[
4.5803,
1.4689,
-2.6313
],
[
3.9588,
-0.595,
-1.603
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.92,
0,
0
],
[
0,
4.4331,
0
],
[
0,
0,
6.7841000000000005
]
] | {
"object": {
"SMILES": "CC1(C)O[C@H]2[C@H](O)[C@H]3C[C@H]3[C@@H]2O1",
"gap": 8.36477976437
},
"node": null
} |
[
[
1.1186,
-0.0021,
-0.1122
],
[
3.2889,
2.5982,
-0.1023
],
[
2.4541,
0.1137,
-0.104
],
[
3.3622,
1.244,
-0.1022
],
[
4.6622,
0.6284,
-0.0962
],
[
5.8725,
1.474,
-0.0909
],
[
4.4486,
3.3917,
-0.1026
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1
] | [
[
6.5241999999999996,
0,
0
],
[
0,
4.4193,
0
],
[
0,
0,
0.0354
]
] | {
"object": {
"SMILES": "[CH2]c1onc2c1C=N[N]C2=O",
"gap": 2.2340547126050003
},
"node": null
} |
[
[
1.97,
1.0063,
-1.3948
],
[
2.8736,
1.7237,
-0.7253
],
[
3.6902,
2.855,
-1.2902
],
[
5.2134,
2.6272,
-1.1954
],
[
8.8295,
-4.0239,
-4.8704
],
[
9.8776,
-3.2121,
-5.3134
],
[
7.8431,
-3.5106,
-4.016
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3734,
0,
0
],
[
0,
8.838799999999999,
0
],
[
0,
0,
6.3014
]
] | {
"object": {
"SMILES": "C=CCCC[C@@H]1NCCC2=C1Cc1ccccc12",
"gap": 5.11029811239
},
"node": null
} |
[
[
2.3624,
1.6693,
0.0569
],
[
5.2175,
-1.6079,
-1.8254
],
[
3.649,
2.0199,
0.0941
],
[
6.4251,
-0.9232,
-1.1771
],
[
4.5161,
1.9652,
1.3238
],
[
5.392,
-0.3692,
1.138
],
[
6.4939,
-1.0994,
0.3611
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1066,
0,
0
],
[
0,
5.6296,
0
],
[
0,
0,
5.1076
]
] | {
"object": {
"SMILES": "C=CCN1C[C@@H](CC)C(O)=NC1=O",
"gap": 5.79058273864
},
"node": null
} |
[
[
7.2886,
-2.8911,
5.9197
],
[
7.3625,
-1.9403,
4.7186
],
[
6.501,
-2.3649,
3.5151
],
[
6.8938,
-3.6875,
2.8355
],
[
8.2459,
-3.6961,
2.1047
],
[
13.3013,
-1.5096,
2.27
],
[
8.9252,
-1.4962,
1.1295
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.769200000000001,
0,
0
],
[
0,
4.5845,
0
],
[
0,
0,
8.0327
]
] | {
"object": {
"SMILES": "CCCCCN1C[C@@H]2OCc3cnnn3[C@@H]2C1",
"gap": 5.7606502150850005
},
"node": null
} |
[
[
3.0568,
1.4434,
0.0025
],
[
2.5505,
0.0018,
-0.0506
],
[
3.8072,
-6.3964,
1.9734
],
[
2.5595,
-2.1633,
1.1122
],
[
4.6207,
-1.0835,
0.7575
],
[
5.5828,
-4.652,
0.971
],
[
4.354,
-5.1713,
1.6541
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9674,
0,
0
],
[
0,
9.4543,
0
],
[
0,
0,
4.1357
]
] | {
"object": {
"SMILES": "CCN1C[C@@H]2OCc3cnnn3[C@@H]2C1",
"gap": 6.046369758109999
},
"node": null
} |
[
[
2.2168,
-1.8455,
-0.9022
],
[
3.0176,
-0.7936,
-0.7265
],
[
7.0983,
-1.109,
-1.6403
],
[
3.6089,
-0.3873,
0.5964
],
[
7.7661,
-1.7886,
-2.5709
],
[
5.7629,
-1.6433,
0.4465
],
[
7.157,
-1.4361,
-0.1731
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.725,
0,
0
],
[
0,
4.4241,
0
],
[
0,
0,
6.183199999999999
]
] | {
"object": {
"SMILES": "C=CCN1C[C@@H](/C=C/[N+](=O)[O-])C(O)=NC1=O",
"gap": 3.986467909825
},
"node": null
} |
[
[
0.8174,
-2.2035,
-0.5037
],
[
7.525,
-1.7412,
-4.1082
],
[
2.1248,
-1.4043,
-0.5195
],
[
7.5331,
-2.4655,
-2.9889
],
[
3.2243,
-2.0624,
0.3253
],
[
6.3308,
-3.1806,
-2.4253
],
[
5.36,
-1.3833,
-0.9761
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4058,
0,
0
],
[
0,
4.0427,
0
],
[
0,
0,
7.3835999999999995
]
] | {
"object": {
"SMILES": "C=CCN1C[C@@H](CCC)C(O)=NC1=O",
"gap": 5.730717691530001
},
"node": null
} |
[
[
2.181,
-3.0705,
-0.0129
],
[
2.9242,
-1.8638,
0.5672
],
[
3.7853,
-1.1481,
-0.4766
],
[
9.5606,
4.2029,
-1.8542
],
[
6.0587,
1.9372,
-0.3211
],
[
5.4805,
0.4967,
-2.2049
],
[
8.8354,
1.8626,
-2.9458
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0908,
0,
0
],
[
0,
8.9343,
0
],
[
0,
0,
5.4307
]
] | {
"object": {
"SMILES": "CCCC(=O)N1C[C@@H]2OCc3cnnn3[C@@H]2C1",
"gap": 6.424608010305
},
"node": null
} |
[
[
1.115,
0.2069,
0.1384
],
[
6.1518,
1.5118,
-4.6484
],
[
2.553,
0.1216,
-0.3274
],
[
3.9749,
-0.7846,
-1.8237
],
[
4.4945,
-1.681,
-2.9419
],
[
5.5708,
-0.829,
-3.6887
],
[
3.4249,
0.509,
-2.4244
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5588,
0,
0
],
[
0,
5.9668,
0
],
[
0,
0,
6.5079
]
] | {
"object": {
"SMILES": "C[C@H]1N[C@@H]2[C@@H](O1)O[C@@](F)(CO)[C@@H](O)[C@H]2O",
"gap": 8.166136653505
},
"node": null
} |
[
[
-0.9185,
-1.0565,
0.1251
],
[
0.5292,
-1.5063,
0.0949
],
[
1.0227,
-1.8437,
-1.3271
],
[
-0.7655,
0.4683,
0.0819
],
[
-1.5176,
-1.4457,
1.3462
],
[
0.4095,
-2.5948,
-2.0425
],
[
2.1833,
-1.2714,
-1.6716
]... | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1
] | [
[
4.8789,
0,
0
],
[
0,
3.9045000000000005,
0
],
[
0,
0,
3.4074
]
] | {
"object": {
"SMILES": "O=C(O)[C@H]1OOC(=O)[C@@H]1O",
"gap": 6.42732914881
},
"node": null
} |
[
[
1.146,
0.8399,
-0.8781
],
[
6.2949,
-0.6797,
-2.8055
],
[
5.4874,
-1.6613,
-3.6667
],
[
5.2267,
0.0597,
-1.9674
],
[
4.8727,
-3.3047,
-1.8917
],
[
2.372,
0.1962,
-0.2094
],
[
4.3865,
-2.1735,
-2.7005
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5313,
0,
0
],
[
0,
5.9859,
0
],
[
0,
0,
5.229500000000001
]
] | {
"object": {
"SMILES": "C[C@H](N)/C(F)=C1\\CCC[C@H]1C#N",
"gap": 6.574270628080001
},
"node": null
} |
[
[
1.0613,
0.0333,
-0.122
],
[
0.2514,
-1.0787,
-0.8064
],
[
5.7044,
1.0398,
0.2987
],
[
2.5614,
-0.2333,
0.0122
],
[
4.5573,
0.4676,
1.1454
],
[
2.9917,
-1.387,
0.9512
],
[
4.4847,
-1.0822,
1.1977
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4369,
0,
0
],
[
0,
5.4846,
0
],
[
0,
0,
3.9490999999999996
]
] | {
"object": {
"SMILES": "OCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.338910547985
},
"node": null
} |
[
[
0.6452,
0.1805,
0.37
],
[
7.9286,
1.0536,
-0.6431
],
[
7.3632,
0.8092,
-2.9663
],
[
4.0043,
1.1643,
-0.572
],
[
5.9799,
-0.2452,
-1.2825
],
[
2.1325,
0.0169,
0.2045
],
[
4.9635,
0.0893,
-0.1567
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.484399999999999,
0,
0
],
[
0,
4.2608999999999995,
0
],
[
0,
0,
4.8809000000000005
]
] | {
"object": {
"SMILES": "CC1=C(O)C(=O)[C@@H](CN(C)C)C=N1",
"gap": 4.166063051155
},
"node": null
} |
[
[
7.4386,
-5.4801,
-0.418
],
[
5.9301,
-5.2198,
-0.4161
],
[
5.4555,
-4.0837,
0.4505
],
[
6.2161,
-3.2809,
1.2149
],
[
5.696,
-2.2006,
2.0345
],
[
6.4751,
-1.4081,
2.7868
],
[
7.0886,
2.2369,
5.9533
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9467999999999996,
0,
0
],
[
0,
9.453299999999999,
0
],
[
0,
0,
8.2784
]
] | {
"object": {
"SMILES": "CC/C=C/C=C/OC[C@H](O)CO",
"gap": 5.227307068105
},
"node": null
} |
[
[
2.4897,
0.7577,
1.5776
],
[
4.6558,
-4.4633,
1.2062
],
[
2.0254,
-0.5267,
0.8943
],
[
3.3275,
-3.7362,
1.438
],
[
3.2046,
-1.4709,
0.5357
],
[
2.4295,
-3.765,
0.1899
],
[
2.8669,
-2.5025,
-0.5896
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5006,
0,
0
],
[
0,
6.904,
0
],
[
0,
0,
3.9973
]
] | {
"object": {
"SMILES": "C[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 7.77701384729
},
"node": null
} |
[
[
-1.9182,
-2.0558,
-0.8464
],
[
-3.0491,
8.0367,
-1.7768
],
[
-2.047,
-0.95,
-1.8672
],
[
-0.7942,
-1.7583,
0.1622
],
[
-3.5495,
6.8202,
-2.0608
],
[
-1.8457,
8.1749,
-0.8782
],
[
-1.7329,
0.3164,
-1.5579
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5665,
0,
0
],
[
0,
12.1627,
0
],
[
0,
0,
4.4282
]
] | {
"object": {
"SMILES": "O=C(/C=C/C1=CCCC=C1)C1=CC=CCC1",
"gap": 3.719796336335
},
"node": null
} |
[
[
2.7095,
-0.7539,
-1.7729
],
[
1.7475,
-1.9385,
0.2088
],
[
4.2414,
-1.7698,
-0.0632
],
[
3.7111,
2.2196,
3.343
],
[
2.8328,
0.201,
2.0425
],
[
1.163,
3.3637,
3.4134
],
[
2.6499,
1.5273,
2.7429
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9119,
0,
0
],
[
0,
8.0122,
0
],
[
0,
0,
6.949300000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)[C@H](N)Cc1cc(F)c(F)cc1F",
"gap": 5.695342890965
},
"node": null
} |
[
[
2.7164,
-3.3574,
-3.307
],
[
3.0803,
-1.6123,
-1.4996
],
[
4.9103,
-2.1406,
-2.9647
],
[
10.0111,
2.193,
-1.8781
],
[
9.9456,
3.3906,
0.2064
],
[
8.0447,
1.905,
-0.3163
],
[
3.8755,
-0.6823,
-0.8386
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.5802,
0,
0
],
[
0,
9.4024,
0
],
[
0,
0,
5.4575
]
] | {
"object": {
"SMILES": "Cc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1",
"gap": 3.708911782315
},
"node": null
} |
[
[
-0.9132,
0.9416,
0.4222
],
[
1.1675,
-0.0618,
-0.2727
],
[
-1.5194,
-0.3065,
0.3796
],
[
0.5651,
-1.31,
-0.3163
],
[
1.1441,
2.3787,
0.131
],
[
0.6559,
3.5613,
0.5639
],
[
-1.477,
-2.7481,
-0.0214
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1236,
0,
0
],
[
0,
12.2669,
0
],
[
0,
0,
3.3924
]
] | {
"object": {
"SMILES": "O/N=C/c1ccc(/C=C/C(O)=N\\O)cc1",
"gap": 3.7143540593249993
},
"node": null
} |
[
[
0.8903,
-0.1002,
0.1716
],
[
4.3907,
1.0971,
-0.3014
],
[
3.0404,
1.0766,
-0.1444
],
[
6.5366,
-0.1575,
-0.5912
],
[
3.0068,
-1.2864,
-0.2201
],
[
5.1614,
-0.1158,
-0.4292
],
[
4.3559,
-1.3033,
-0.3777
],... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.048300000000001,
0,
0
],
[
0,
4.5397,
0
],
[
0,
0,
2.0242
]
] | {
"object": {
"SMILES": "CN1[CH]C=C([CH][N][O])C(F)=C1",
"gap": 2.800051521645
},
"node": null
} |
[
[
1.1175,
1.0446,
0.029
],
[
-0.1922,
1.3055,
-0.0285
],
[
-4.4581,
2.3117,
0.3102
],
[
-2.5196,
0.4943,
0.0108
],
[
-2.7442,
4.1862,
-0.4828
],
[
-3.1322,
1.6641,
0.1867
],
[
1.6497,
-0.3551,
0.2287
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1943,
0,
0
],
[
0,
7.915000000000001,
0
],
[
0,
0,
3.7862999999999998
]
] | {
"object": {
"SMILES": "N[C@@H]1C=CN(/C=C2/C[C@]2(F)CO)C(O)=N1",
"gap": 5.096692419865
},
"node": null
} |
[
[
0.9507,
0.2441,
-0.3508
],
[
3.5764,
-3.4122,
-0.4075
],
[
3.2288,
-4.7257,
-0.549
],
[
4.4346,
0.6887,
0.4855
],
[
3.1853,
1.1745,
0.3236
],
[
1.271,
-2.8583,
0.2009
],
[
2.6205,
-2.4141,
-0.037
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2723,
0,
0
],
[
0,
8.5957,
0
],
[
0,
0,
1.7894999999999999
]
] | {
"object": {
"SMILES": "CN1C=CN[C]1[C]1C=CC(=O)C(O)=C1",
"gap": 3.4068654082600003
},
"node": null
} |
[
[
0.8663,
1.0908,
0.1032
],
[
-0.4619,
1.3318,
0.058
],
[
0.4474,
-1.3627,
0.0433
],
[
4.455,
-2.0285,
0.4075
],
[
4.8576,
0.3905,
0.4648
],
[
1.3828,
-0.2693,
0.1063
],
[
5.4243,
-0.956,
0.8243
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3175,
0,
0
],
[
0,
5.3856,
0
],
[
0,
0,
1.9872999999999998
]
] | {
"object": {
"SMILES": "O=C1C=C[C](C2=N[CH][C@@H](F)C=N2)C=C1O",
"gap": 2.843589737725
},
"node": null
} |
[
[
0.6062,
1.2397,
-0.7306
],
[
-2.5791,
-1.9303,
1.6209
],
[
-3.2306,
-3.017,
2.1293
],
[
1.5508,
0.2337,
-0.072
],
[
-0.4757,
1.6273,
0.2749
],
[
-0.4336,
-3.0782,
1.9024
],
[
-1.1558,
-1.9052,
1.4788
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5907,
0,
0
],
[
0,
7.521599999999999,
0
],
[
0,
0,
4.6491
]
] | {
"object": {
"SMILES": "O=C1C=C[C]([C]2NCCCN2)C=C1O",
"gap": 3.4667304553700005
},
"node": null
} |
[
[
1.6745,
-1.264,
0.4344
],
[
5.4218,
1.6029,
4.8918
],
[
6.2718,
1.2881,
5.9069
],
[
5.5317,
-0.7201,
4.0721
],
[
2.7113,
1.9549,
1.473
],
[
5.0131,
0.6177,
3.9327
],
[
6.823,
-0.0537,
6.0922
],
[
6.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7569,
0,
0
],
[
0,
5.8601,
0
],
[
0,
0,
7.5245
]
] | {
"object": {
"SMILES": "COC1=CN/C(=C2\\C=CC(=O)C(O)=C2)O1",
"gap": 3.40142313125
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.