position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.5419,
0.3081,
0.339
],
[
1.732,
0.1686,
-0.2472
],
[
5.5074,
3.575,
-0.8151
],
[
5.6832,
2.2654,
-0.5898
],
[
4.8537,
4.5261,
0.1652
],
[
4.2404,
0.3495,
0.1954
],
[
2.8492,
2.2342,
0.8937
],
[
4.... | [
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
] | [
[
6.436599999999999,
0,
0
],
[
0,
6.2684,
0
],
[
0,
0,
5.309
]
] | {
"object": {
"SMILES": "C=C[C@@H]1C[C@H]2C=CC[C@H]3C(=O)OC[C@]23C1",
"gap": 6.947066603265
},
"node": null
} |
[
[
1.5389,
1.3253,
0.2057
],
[
1.5806,
-0.8707,
-1.0202
],
[
3.5678,
0.6825,
-1.1282
],
[
1.8018,
-1.4453,
2.1974
],
[
6.9787,
-0.5903,
0.1918
],
[
6.5556,
-2.2575,
2.7969
],
[
6.7013,
-3.6621,
0.0462
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
15,
16,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3832,
0,
0
],
[
0,
6.6175999999999995,
0
],
[
0,
0,
5.350099999999999
]
] | {
"object": {
"SMILES": "CC(C)(C)[P@](C)([S])C[Si](C)(C)C",
"gap": 6.832778786055
},
"node": null
} |
[
[
-2.7634,
2.2363,
-0.8238
],
[
2.0594,
1.7668,
-5.7488
],
[
2.0993,
2.2028,
-4.3603
],
[
0.9719,
1.1488,
-6.2414
],
[
1.0125,
2.1212,
-3.5533
],
[
-1.5466,
0.8061,
-6.0289
],
[
-2.6494,
1.0875,
-5.3242
],
... | [
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
] | [
[
8.0823,
0,
0
],
[
0,
3.3388,
0
],
[
0,
0,
7.4416
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/C=C[C@H]2C=CC=CC2=N1",
"gap": 3.4830572864
},
"node": null
} |
[
[
1.7207,
2.4108,
0.2603
],
[
-0.2607,
1.5544,
-1.0826
],
[
-2.8502,
-2.1456,
2.8105
],
[
-0.0577,
-1.2422,
6.5143
],
[
-1.9655,
-4.1175,
4.8432
],
[
-0.5445,
-0.2741,
1.7745
],
[
-1.8578,
-3.0447,
5.9708
]... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
5.9693000000000005,
0,
0
],
[
0,
8.4986,
0
],
[
0,
0,
9.0962
]
] | {
"object": {
"SMILES": "CC(C)C(=O)CC[C@]1(C)O[C@@]2(C)CC[C@@H]1[C@@H]2O",
"gap": 6.212359206915
},
"node": null
} |
[
[
1.8039,
-0.2862,
-1.2264
],
[
-1.258,
-2.7557,
4.2765
],
[
-2.0437,
0.9786,
1.913
],
[
-1.1144,
2.6467,
3.5389
],
[
0.553,
1.2062,
0.3155
],
[
0.2393,
2.0466,
1.53
],
[
0.339,
-2.9767,
2.1917
],
[
2... | [
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,
1,
1
] | [
[
6.9451,
0,
0
],
[
0,
7.2934,
0
],
[
0,
0,
6.8537
]
] | {
"object": {
"SMILES": "C/C1=C/CC(C)(C)CC2=C(C[C@H]2C)C[C@H]1O",
"gap": 6.285829946550001
},
"node": null
} |
[
[
2.2452,
-2.3916,
2.5576
],
[
9.2401,
2.7277,
-1.8033
],
[
3.5115,
-1.6806,
3.0087
],
[
5.4454,
-0.5056,
0.0618
],
[
5.512,
1.1826,
-3.288
],
[
6.1523,
0.6704,
-1.9751
],
[
4.3362,
-0.5198,
1.0992
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4587,
0,
0
],
[
0,
7.1107,
0
],
[
0,
0,
7.838
]
] | {
"object": {
"SMILES": "CCOC(=O)CN[C@@H](CO)C(=O)OC",
"gap": 6.63413567519
},
"node": null
} |
[
[
2.4793,
3.436,
-0.647
],
[
4.9161,
-0.4566,
-4.346
],
[
2.5102,
2.5921,
-1.679
],
[
3.7582,
2.0225,
-2.2955
],
[
8.8827,
-1.6409,
0.0912
],
[
9.0403,
-0.387,
-0.7832
],
[
7.5853,
-2.3931,
-0.2392
],
[
... | [
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
] | [
[
8.3849,
0,
0
],
[
0,
7.080500000000001,
0
],
[
0,
0,
6.0519
]
] | {
"object": {
"SMILES": "C=CCC[C](C)N([O])C1CCCCC1",
"gap": 5.1701631595
},
"node": null
} |
[
[
1.4038,
-0.7217,
-0.1966
],
[
3.1762,
2.8684,
-3.3616
],
[
6.0541,
1.5302,
3.7309
],
[
3.9113,
1.6837,
-3.3176
],
[
2.2899,
3.17,
-2.3249
],
[
6.1525,
0.8961,
2.3701
],
[
4.651,
1.3538,
4.3276
],
[
... | [
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
] | [
[
6.620699999999999,
0,
0
],
[
0,
5.5313,
0
],
[
0,
0,
9.430399999999999
]
] | {
"object": {
"SMILES": "C[C@@H](c1ccccc1)N([O])C1=C[CH]CCC1",
"gap": 4.106198004045
},
"node": null
} |
[
[
1.2348,
-1.519,
0.4127
],
[
2.7299,
-1.1864,
0.3758
],
[
3.1436,
-0.1459,
1.4244
],
[
4.6411,
0.1868,
1.3968
],
[
8.3815,
6.3883,
3.3618
],
[
8.0275,
5.5945,
2.1333
],
[
7.5811,
5.8996,
4.5774
],
[
... | [
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
] | [
[
8.8379,
0,
0
],
[
0,
9.7219,
0
],
[
0,
0,
6.1364
]
] | {
"object": {
"SMILES": "CCCCCCN([O])C1=C[CH]CCC1",
"gap": 4.11436141956
},
"node": null
} |
[
[
2.7216,
0.6856,
-1.9061
],
[
-1.718,
-0.8475,
-0.6576
],
[
-0.6446,
-1.003,
-1.744
],
[
-1.2421,
0.0764,
0.494
],
[
5.0926,
1.3586,
1.133
],
[
4.9879,
0.047,
1.9271
],
[
3.8996,
1.5801,
0.187
],
[
0... | [
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
] | [
[
8.6608,
0,
0
],
[
0,
5.234,
0
],
[
0,
0,
5.3003
]
] | {
"object": {
"SMILES": "C[C@H]1CCCC[C]1N([O])C1CCCCC1",
"gap": 4.955193217604999
},
"node": null
} |
[
[
2.2715,
-0.2832,
-3.4072
],
[
7.2257,
5.3831,
-2.0168
],
[
2.5569,
1.1211,
-2.8648
],
[
3.9432,
1.2415,
-2.2153
],
[
4.2557,
2.6279,
-1.6225
],
[
10.0709,
1.2351,
-6.5145
],
[
4.4625,
3.7581,
-2.6461
],
... | [
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
] | [
[
10.3603,
0,
0
],
[
0,
7.083,
0
],
[
0,
0,
6.5295
]
] | {
"object": {
"SMILES": "CCCCCC[C](C)N([O])Cc1ccccc1",
"gap": 5.080365588835
},
"node": null
} |
[
[
2.2352,
0.6786,
-0.7403
],
[
10.3743,
4.0673,
4.093
],
[
3.1856,
0.4581,
0.441
],
[
9.2982,
3.2291,
3.3954
],
[
4.6494,
0.7642,
0.0904
],
[
8.3405,
4.0854,
2.5552
],
[
5.6567,
0.4828,
1.2217
],
[
7.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8462,
0,
0
],
[
0,
5.399299999999999,
0
],
[
0,
0,
6.3576999999999995
]
] | {
"object": {
"SMILES": "CCCC[C@H]1O[C@@]1(F)CCCC",
"gap": 9.477725412915
},
"node": null
} |
[
[
-2.0198,
0.5239,
-1.4481
],
[
2.6612,
3.7633,
-4.9228
],
[
-1.0828,
-0.3016,
-2.0707
],
[
-1.5958,
1.4674,
-0.5089
],
[
3.0802,
4.4173,
-3.7618
],
[
2.4244,
2.3883,
-4.8971
],
[
0.2736,
-0.1815,
-1.7646
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3024000000000004,
0,
0
],
[
0,
6.5308,
0
],
[
0,
0,
6.4515
]
] | {
"object": {
"SMILES": "F[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1",
"gap": 6.07902342017
},
"node": null
} |
[
[
-2.0411,
-0.5298,
-0.9838
],
[
-1.4544,
-1.5435,
-0.2209
],
[
-1.2481,
0.5037,
-1.4821
],
[
-0.0861,
-1.5196,
0.0448
],
[
0.1235,
0.5222,
-1.2179
],
[
2.2007,
-0.4306,
-0.1277
],
[
4.2822,
-1.7921,
0.1495
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0915,
0,
0
],
[
0,
5.5277,
0
],
[
0,
0,
4.2864
]
] | {
"object": {
"SMILES": "F[C@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F",
"gap": 5.83956323173
},
"node": null
} |
[
[
0.0785,
0.1299,
2.4835
],
[
-0.1826,
-0.221,
1.156
],
[
1.3958,
0.1639,
2.9402
],
[
0.8669,
-0.5312,
0.2927
],
[
2.4448,
-0.1515,
2.0731
],
[
3.3405,
-0.7916,
-0.2101
],
[
4.129,
-2.24,
-2.0936
],
[
... | [
6,
6,
6,
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,
1,
1
] | [
[
6.6216,
0,
0
],
[
0,
5.7576,
0
],
[
0,
0,
7.0565999999999995
]
] | {
"object": {
"SMILES": "N[C@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F",
"gap": 5.69806402947
},
"node": null
} |
[
[
2.0586,
2.2888,
-3.6167
],
[
1.3757,
1.1743,
-4.1045
],
[
2.7898,
2.1843,
-2.4306
],
[
1.4249,
-0.035,
-3.4079
],
[
2.8313,
0.9765,
-1.7341
],
[
2.1321,
-1.4516,
-1.4363
],
[
4.4934,
-2.215,
-1.8101
],
... | [
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,
1,
1,
1,
1
] | [
[
5.0826,
0,
0
],
[
0,
8.5155,
0
],
[
0,
0,
6.374599999999999
]
] | {
"object": {
"SMILES": "O[C@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F",
"gap": 5.804188431165
},
"node": null
} |
[
[
0.4193,
-0.8211,
4.1795
],
[
-0.0798,
-0.1803,
3.0458
],
[
1.7329,
-1.2994,
4.1803
],
[
0.7299,
-0.0202,
1.9181
],
[
2.5404,
-1.1346,
3.0559
],
[
1.2429,
0.1683,
-3.4999
],
[
2.2868,
-0.6995,
-3.2942
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7284,
0,
0
],
[
0,
5.5701,
0
],
[
0,
0,
9.3184
]
] | {
"object": {
"SMILES": "c1ccc(CN2C[C@H]3C[C@@H]2[C@H]3n2ccnc2)cc1",
"gap": 5.7035063064800005
},
"node": null
} |
[
[
-2.1239,
0.1305,
-1.3353
],
[
-1.1211,
0.926,
-1.8894
],
[
-1.7795,
-0.9026,
-0.459
],
[
0.2176,
0.6891,
-1.5673
],
[
-0.443,
-1.1338,
-0.1368
],
[
3.024,
-4.0112,
-1.2878
],
[
2.0242,
-0.5589,
-0.303
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4484,
0,
0
],
[
0,
6.409,
0
],
[
0,
0,
4.2905999999999995
]
] | {
"object": {
"SMILES": "F[C@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2",
"gap": 5.711669721995
},
"node": null
} |
[
[
2.1137,
1.0184,
-0.5471
],
[
3.1424,
1.5922,
-2.7763
],
[
3.8129,
2.9048,
-0.732
],
[
5.885,
-2.9227,
-0.6136
],
[
6.526,
-1.3874,
1.1191
],
[
7.0597,
-2.6158,
0.3629
],
[
6.2789,
-1.5405,
-1.1964
],
[
... | [
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
] | [
[
7.4380999999999995,
0,
0
],
[
0,
7.4018,
0
],
[
0,
0,
5.1067
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2O",
"gap": 7.76612929327
},
"node": null
} |
[
[
1.4338,
0.9011,
-4.2688
],
[
2.1208,
1.1457,
-3.077
],
[
1.0194,
-0.3968,
-4.5694
],
[
2.3862,
0.1015,
-2.1909
],
[
1.292,
-1.4405,
-3.6824
],
[
5.2177,
-2.771,
0.649
],
[
2.2126,
-2.3436,
-1.5049
],
[
... | [
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
] | [
[
5.9237,
0,
0
],
[
0,
8.0338,
0
],
[
0,
0,
7.0113
]
] | {
"object": {
"SMILES": "O[C@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2",
"gap": 5.689900613955
},
"node": null
} |
[
[
1.7841,
-1.774,
0.3345
],
[
2.6859,
5.68,
-3.1374
],
[
3.8741,
5.1468,
-3.6445
],
[
1.7553,
4.8346,
-2.5329
],
[
4.1265,
3.7789,
-3.5514
],
[
2.0137,
3.4651,
-2.4373
],
[
6.6821,
0.8233,
-1.1397
],
[
... | [
6,
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
] | [
[
6.4717,
0,
0
],
[
0,
9.4524,
0
],
[
0,
0,
5.140499999999999
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2",
"gap": 5.69262175246
},
"node": null
} |
[
[
-0.5924,
-0.3033,
2.2123
],
[
0.7584,
0.0514,
2.2718
],
[
-1.0773,
-0.9799,
1.0931
],
[
1.6142,
-0.2651,
1.2177
],
[
-0.2157,
-1.2984,
0.0401
],
[
2.0576,
-1.2475,
-1.0811
],
[
4.3879,
-1.9232,
-1.7071
],... | [
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
] | [
[
7.870900000000001,
0,
0
],
[
0,
5.731599999999999,
0
],
[
0,
0,
6.1509
]
] | {
"object": {
"SMILES": "O[C@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2O",
"gap": 5.58921848927
},
"node": null
} |
[
[
2.062,
0.7183,
-0.2328
],
[
0.9516,
1.4636,
-0.1816
],
[
-1.6351,
-1.1252,
0.2537
],
[
3.0893,
-0.9085,
1.3354
],
[
2.1022,
-0.7516,
0.1738
],
[
-0.2768,
0.7818,
0.3275
],
[
-0.2225,
-0.6861,
-0.0869
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.706199999999999,
0,
0
],
[
0,
4.504300000000001,
0
],
[
0,
0,
3.6123000000000003
]
] | {
"object": {
"SMILES": "O=C[C@@H]1C=C[C@H]2OC(=O)C[C@@H]2O1",
"gap": 5.842284370235
},
"node": null
} |
[
[
2.7546,
0.9674,
-2.1686
],
[
5.4696,
0.5184,
1.1483
],
[
3.2005,
1.0285,
-0.9126
],
[
6.2208,
-4.9191,
1.3001
],
[
3.2372,
-0.1335,
0.0422
],
[
5.5623,
-3.9909,
0.2464
],
[
5.9837,
-3.8212,
2.3696
],
[
... | [
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
] | [
[
4.9166,
0,
0
],
[
0,
7.8802,
0
],
[
0,
0,
5.9045000000000005
]
] | {
"object": {
"SMILES": "C=CC[C@@H](C)C(=O)C1CCC1",
"gap": 5.9484087719300005
},
"node": null
} |
[
[
2.148,
1.7277,
-0.7686
],
[
6.3226,
-2.7315,
3.4265
],
[
5.0505,
-3.8683,
1.5409
],
[
5.3512,
0.5129,
0.7931
],
[
2.5738,
0.4725,
-0.6181
],
[
2.8894,
-0.1879,
0.6959
],
[
5.678,
-2.5508,
2.0482
],
[
... | [
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
] | [
[
5.1579,
0,
0
],
[
0,
7.0362,
0
],
[
0,
0,
5.9155
]
] | {
"object": {
"SMILES": "C=CC[C@@H](C)C(=O)C(C)C",
"gap": 6.089907974190001
},
"node": null
} |
[
[
1.2908,
0.0948,
-2.4605
],
[
3.4202,
-0.8602,
2.1244
],
[
-1.588,
-4.1566,
-0.5947
],
[
-0.3838,
-4.3666,
-2.8099
],
[
-0.1941,
-6.1949,
-1.0895
],
[
2.9823,
2.3239,
0.0993
],
[
2.3253,
1.8594,
-1.0355
],... | [
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
] | [
[
6.6129999999999995,
0,
0
],
[
0,
10.0787,
0
],
[
0,
0,
6.2678
]
] | {
"object": {
"SMILES": "Cc1cccc(C)c1/C=C/C(=O)C(C)(C)C",
"gap": 4.4626671482
},
"node": null
} |
[
[
1.4139,
0.8694,
-0.9777
],
[
9.6914,
-2.737,
0.4164
],
[
8.7584,
-0.6326,
-0.6098
],
[
8.0603,
-1.327,
1.7208
],
[
5.9748,
-1.9452,
-0.4575
],
[
4.9148,
-2.6025,
-0.968
],
[
1.2712,
-1.573,
-1.7268
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.298499999999999,
0,
0
],
[
0,
5.4393,
0
],
[
0,
0,
4.4259
]
] | {
"object": {
"SMILES": "Cc1csc(/C=C/C(=O)C(C)(C)C)n1",
"gap": 4.0218427103900005
},
"node": null
} |
[
[
1.3027,
-0.9321,
0.9422
],
[
3.8278,
-0.7444,
0.7101
],
[
1.0366,
2.7694,
-3.1606
],
[
2.1672,
2.0682,
-3.2334
],
[
-1.4582,
0.0638,
-3.4899
],
[
2.9229,
-1.635,
-2.1465
],
[
-0.291,
2.0887,
-3.038
],
[... | [
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
] | [
[
7.149699999999999,
0,
0
],
[
0,
5.891,
0
],
[
0,
0,
7.123799999999999
]
] | {
"object": {
"SMILES": "CC1(C)OC[C@@H]([C@@H]2C=C[C@H]3OC(=O)C[C@H]3O2)O1",
"gap": 6.81917309353
},
"node": null
} |
[
[
0.7753,
0.1374,
-0.1291
],
[
2.8762,
-0.6922,
1.0411
],
[
2.7399,
2.7535,
-4.7701
],
[
2.8818,
1.9684,
-5.8396
],
[
3.0485,
2.261,
-3.3811
],
[
2.3688,
-0.4694,
-6.2808
],
[
2.9528,
-1.8567,
-6.4392
],
... | [
6,
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
4.5437,
0,
0
],
[
0,
6.3225,
0
],
[
0,
0,
9.11
]
] | {
"object": {
"SMILES": "CC1(C)OC[C@@H]([C@H]2CC=C[C@H](CC=O)O2)O1",
"gap": 5.967456741465
},
"node": null
} |
[
[
2.7454,
-3.5217,
-4.5063
],
[
1.8998,
-4.516,
-0.8064
],
[
10.8727,
-3.5124,
-1.1072
],
[
6.5359,
-1.4564,
-0.8747
],
[
6.6603,
-3.8555,
-0.9514
],
[
7.9232,
-1.3737,
-0.9217
],
[
8.0533,
-3.7899,
-1.0085
... | [
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,
1,
1
] | [
[
11.052100000000001,
0,
0
],
[
0,
6.3209,
0
],
[
0,
0,
5.6288
]
] | {
"object": {
"SMILES": "COc1ccc(CO[C@H](C)[C@@H](C)CC=O)cc1",
"gap": 5.51302661113
},
"node": null
} |
[
[
5.2308,
-3.8798,
-1.8946
],
[
9.4376,
-1.0451,
-0.331
],
[
8.7998,
-1.9168,
4.3259
],
[
8.599,
-1.2458,
3.1713
],
[
5.6635,
-0.1077,
0.8902
],
[
5.3244,
-0.742,
-0.4444
],
[
6.579,
-2.9908,
4.0891
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9375,
0,
0
],
[
0,
5.3539,
0
],
[
0,
0,
8.8726
]
] | {
"object": {
"SMILES": "CO/N=C/C[C](NOC)[C]1C=CC(=O)C=C1O",
"gap": 3.632719904175
},
"node": null
} |
[
[
1.7113,
-3.1889,
1.5265
],
[
8.8139,
-2.0129,
-3.0197
],
[
6.149,
-0.4608,
1.5903
],
[
8.2496,
0.0286,
0.5538
],
[
4.8206,
-0.7704,
-1.0615
],
[
6.71,
-0.0422,
2.7954
],
[
8.7018,
0.4373,
1.8071
],
[
... | [
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
] | [
[
8.9907,
0,
0
],
[
0,
5.0152,
0
],
[
0,
0,
7.562200000000001
]
] | {
"object": {
"SMILES": "CO/N=C(/C/C=N/OC)c1ccncc1",
"gap": 5.0395485112600005
},
"node": null
} |
[
[
1.9575,
2.5317,
0.0706
],
[
3.4348,
2.3505,
-0.2329
],
[
7.0939,
3.2967,
-3.7773
],
[
7.3106,
2.9391,
-6.1587
],
[
7.4821,
4.6226,
-3.9444
],
[
7.7035,
4.2551,
-6.3351
],
[
6.3575,
0.3908,
-3.3793
],
[
... | [
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
] | [
[
6.7445,
0,
0
],
[
0,
7.561599999999999,
0
],
[
0,
0,
8.3156
]
] | {
"object": {
"SMILES": "CCO/N=C/CC(=O)c1ccc(O)cc1",
"gap": 4.889885893485
},
"node": null
} |
[
[
2.3997,
4.1345,
-0.5353
],
[
8.699,
2.616,
-0.7672
],
[
8.1179,
-0.2988,
1.3687
],
[
6.0575,
-1.6515,
1.3848
],
[
8.6899,
-1.1598,
2.2435
],
[
6.6145,
-2.5084,
2.273
],
[
4.7838,
0.0929,
-0.6664
],
[
... | [
6,
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,
1,
1,
1,
1
] | [
[
8.047,
0,
0
],
[
0,
8.0817,
0
],
[
0,
0,
5.3108
]
] | {
"object": {
"SMILES": "CO/N=C/CC(NOC)=C1C=CC(=O)C=C1",
"gap": 3.583739411085
},
"node": null
} |
[
[
2.5617,
1.7329,
3.9192
],
[
8.0902,
-0.2364,
-0.0519
],
[
5.7884,
0.4903,
0.0854
],
[
8.3488,
0.7392,
-1.0033
],
[
6.0381,
1.474,
-0.8629
],
[
5.1958,
-1.7086,
2.0812
],
[
4.8457,
-0.73,
3.1669
],
[
... | [
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
] | [
[
7.700900000000001,
0,
0
],
[
0,
5.2983,
0
],
[
0,
0,
7.455299999999999
]
] | {
"object": {
"SMILES": "CO/N=C/CC(=O)c1ccc(O)cc1",
"gap": 4.884443616475
},
"node": null
} |
[
[
2.7819,
1.4209,
0.2991
],
[
10.5302,
-5.4488,
4.3025
],
[
5.1215,
-4.7078,
0.2127
],
[
4.4894,
-2.8172,
1.789
],
[
4.1915,
-2.477,
-0.5636
],
[
6.6566,
-4.7481,
0.162
],
[
4.0271,
-1.5324,
2.0424
],
[
... | [
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
] | [
[
9.5939,
0,
0
],
[
0,
10.0061,
0
],
[
0,
0,
6.872
]
] | {
"object": {
"SMILES": "CO/N=C/CC(=O)CCc1ccc(OC)cc1",
"gap": 4.862674508435001
},
"node": null
} |
[
[
10.3369,
-4.2984,
-2.7103
],
[
7.404,
-0.9966,
-0.0638
],
[
5.994,
0.8827,
-0.6229
],
[
8.0406,
-0.2297,
0.9006
],
[
6.6196,
1.6605,
0.3448
],
[
5.9474,
-2.7139,
-2.0896
],
[
7.187,
-2.9251,
-2.9127
],
... | [
6,
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
] | [
[
6.3215,
0,
0
],
[
0,
9.957,
0
],
[
0,
0,
8.2828
]
] | {
"object": {
"SMILES": "CO/N=C/CC(=O)c1ccc(OCCO)cc1",
"gap": 4.854511092919999
},
"node": null
} |
[
[
1.4036,
0.9843,
0.8357
],
[
7.5012,
-6.5154,
3.936
],
[
2.8948,
1.077,
1.1059
],
[
7.0057,
0.2334,
1.7753
],
[
6.5141,
-2.1017,
1.4055
],
[
5.6743,
0.566,
1.5542
],
[
5.1826,
-1.7841,
1.1865
],
[
9.... | [
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
] | [
[
9.609399999999999,
0,
0
],
[
0,
9.1949,
0
],
[
0,
0,
5.088500000000001
]
] | {
"object": {
"SMILES": "CCOc1ccc(C(=O)C/C=N/OC)cc1",
"gap": 4.800088322820001
},
"node": null
} |
[
[
1.4384,
0.6385,
-0.3014
],
[
4.2762,
-1.7538,
1.7242
],
[
2.9022,
-3.6751,
1.2359
],
[
3.3738,
-0.9238,
1.0683
],
[
1.9942,
-2.8616,
0.5763
],
[
4.8494,
-5.4703,
2.6513
],
[
5.9003,
-6.1521,
3.4728
],
[... | [
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
] | [
[
6.9415,
0,
0
],
[
0,
11.073699999999999,
0
],
[
0,
0,
8.0361
]
] | {
"object": {
"SMILES": "COc1ccc(C(=O)C/C=N/NC(=N)N)cc1",
"gap": 4.212322405740001
},
"node": null
} |
[
[
0.9972,
-1.9342,
3.7017
],
[
1.8066,
-0.6933,
3.3081
],
[
6.5807,
-0.6003,
3.5253
],
[
6.0285,
0.8288,
3.3461
],
[
6.8199,
-1.366,
2.212
],
[
4.4986,
0.9518,
3.1809
],
[
3.4171,
-2.6603,
0.7839
],
[
... | [
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
] | [
[
7.3683000000000005,
0,
0
],
[
0,
5.5152,
0
],
[
0,
0,
4.5094
]
] | {
"object": {
"SMILES": "CC[C@]12C=C[C@H](O1)[C@@H]1CCCC[C@H]2C1=O",
"gap": 6.019158373060001
},
"node": null
} |
[
[
1.8227,
1.0331,
2.9769
],
[
3.6535,
4.4686,
-0.5907
],
[
2.1925,
4.6531,
-0.125
],
[
3.8167,
3.5091,
-1.7807
],
[
1.7003,
3.6797,
0.9634
],
[
4.1692,
0.4417,
0.172
],
[
3.2814,
0.1416,
1.0892
],
[
3... | [
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
] | [
[
4.9698,
0,
0
],
[
0,
6.508900000000001,
0
],
[
0,
0,
6.3523
]
] | {
"object": {
"SMILES": "C[C@@]1(O)[CH][C][CH][C@@H]2CCCC[C@H]1C2=O",
"gap": 5.40418107093
},
"node": null
} |
[
[
9.0084,
0.6615,
1.1717
],
[
4.9891,
3.9245,
0.4783
],
[
3.9091,
1.543,
-3.7507
],
[
3.7601,
-1.8896,
-1.2073
],
[
6.8069,
0.8592,
2.4258
],
[
5.33,
1.3587,
2.364
],
[
6.8343,
0.1243,
0.0202
],
[
7.5... | [
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
] | [
[
6.5997,
0,
0
],
[
0,
7.0308,
0
],
[
0,
0,
7.8829
]
] | {
"object": {
"SMILES": "C[C]1[C]2CC[C@@H](C)C[C@]23O[C@H]1[C@H](C)C(=O)[C@@H]3C",
"gap": 5.276287561195001
},
"node": null
} |
[
[
1.9006,
-2.8174,
0.5519
],
[
1.0349,
0.3031,
-6.8749
],
[
3.1502,
0.224,
-3.2105
],
[
3.0591,
-2.1794,
-3.2889
],
[
2.4576,
0.3011,
-4.4215
],
[
2.3728,
-2.1184,
-4.495
],
[
3.9676,
-2.1513,
1.7896
],
[... | [
6,
6,
6,
6,
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
] | [
[
4.9593,
0,
0
],
[
0,
5.1456,
0
],
[
0,
0,
10.6394
]
] | {
"object": {
"SMILES": "COc1ccc([C@H]2OC[C@](C)(C=O)O2)cc1",
"gap": 5.1184615279050005
},
"node": null
} |
[
[
3.0998,
-0.5379,
1.095
],
[
0.9475,
0.6725,
0.648
],
[
3.2961,
4.1121,
-2.6498
],
[
2.2829,
3.6604,
-0.3422
],
[
3.2802,
2.6068,
0.1724
],
[
2.2686,
1.8534,
-1.9584
],
[
4.4416,
0.8173,
-1.1546
],
[
... | [
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
] | [
[
4.8602,
0,
0
],
[
0,
6.4848,
0
],
[
0,
0,
5.5816
]
] | {
"object": {
"SMILES": "CC(C)[C@]1(CO)CC[C@@H](C)C1",
"gap": 9.01785300557
},
"node": null
} |
[
[
3.7389,
1.2887,
-6.7606
],
[
1.4208,
-1.4131,
-1.7343
],
[
3.33,
-0.8634,
-0.4062
],
[
3.6748,
0.5857,
-0.7224
],
[
3.8474,
2.1573,
-2.4754
],
[
3.7663,
2.3002,
-3.9834
],
[
5.6005,
3.0057,
-6.3869
],
[... | [
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,
1,
1,
1,
1
] | [
[
6.3807,
0,
0
],
[
0,
6.021100000000001,
0
],
[
0,
0,
8.4412
]
] | {
"object": {
"SMILES": "COCCOCCO[C@@H](C)CO",
"gap": 8.661383861415
},
"node": null
} |
[
[
1.4853,
0.1443,
0.3549
],
[
5.4333,
3.4776,
0.4336
],
[
4.029,
3.744,
-0.2374
],
[
5.6806,
2.2939,
1.4583
],
[
3.3343,
2.6149,
-1.083
],
[
5.7868,
0.8443,
0.8265
],
[
3.6816,
1.3739,
-0.2609
],
[
5.... | [
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
] | [
[
5.8387,
0,
0
],
[
0,
7.2780000000000005,
0
],
[
0,
0,
4.634
]
] | {
"object": {
"SMILES": "C[C@@]12O[C@@H]([C@H]3OO[C@@H]1O3)[C@@H]1CCCC[C@@H]2C1=O",
"gap": 6.000110403525
},
"node": null
} |
[
[
2.4688,
-0.1161,
1.95
],
[
3.4714,
0.2904,
3.0939
],
[
2.6866,
0.2873,
0.4283
],
[
3.4377,
1.8011,
3.5558
],
[
3.1528,
1.736,
-0.012
],
[
3.0065,
2.5126,
2.2783
],
[
3.9921,
2.1498,
1.1692
],
[
2.13... | [
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
] | [
[
3.8077000000000005,
0,
0
],
[
0,
7.0993,
0
],
[
0,
0,
6.1017
]
] | {
"object": {
"SMILES": "O=C1[C@H]2CCCC[C@H]1[C@H]1O[C@@H]2[C@@H]2OO[C@H]1O2",
"gap": 6.024600650069999
},
"node": null
} |
[
[
4.9303,
3.6909,
1.7988
],
[
0.386,
4.8671,
-0.2563
],
[
-0.0914,
4.0559,
0.9661
],
[
0.3871,
4.0948,
-1.5888
],
[
0.9561,
3.155,
1.6553
],
[
3.5224,
1.7482,
-1.7223
],
[
3.7007,
1.3049,
-0.4778
],
[
... | [
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
] | [
[
6.5824,
0,
0
],
[
0,
5.3690999999999995,
0
],
[
0,
0,
5.382
]
] | {
"object": {
"SMILES": "CC(=O)[C@]12C=C[C@H](O1)[C@@H]1CCCC[C@H]2C1=O",
"gap": 5.570170519735
},
"node": null
} |
[
[
4.0872,
-0.1301,
-3.3419
],
[
-0.0185,
1.4608,
-1.661
],
[
4.7666,
2.1931,
0.6416
],
[
3.7845,
3.3512,
0.9238
],
[
5.2991,
2.0808,
-0.805
],
[
2.3064,
3.1363,
0.5205
],
[
3.1553,
-0.0621,
-0.9601
],
[
... | [
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
] | [
[
6.519500000000001,
0,
0
],
[
0,
5.3194,
0
],
[
0,
0,
6.2768
]
] | {
"object": {
"SMILES": "C[C@]12C=C[C@](C)(O1)[C@H]1CCCC[C@@H]2C1=O",
"gap": 6.12256163625
},
"node": null
} |
[
[
2.1129,
1.6481,
-0.8605
],
[
2.9878,
1.0198,
-1.9357
],
[
4.1852,
-4.1864,
0.2159
],
[
5.4492,
-5.0428,
-0.037
],
[
9.5488,
-0.4934,
0.3309
],
[
4.2131,
-2.8371,
-0.5234
],
[
6.7579,
-4.2089,
-0.1384
],
... | [
6,
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
] | [
[
8.897,
0,
0
],
[
0,
8.1835,
0
],
[
0,
0,
4.6724
]
] | {
"object": {
"SMILES": "CCOC(=O)C1=C2CCCC[C@H]2N2CCC[C@@H]12",
"gap": 4.585118380925
},
"node": null
} |
[
[
3.7581,
-0.8724,
-0.28
],
[
2.3602,
-0.8304,
1.816
],
[
2.1561,
4.2309,
-1.9715
],
[
5.7727,
4.9577,
0.0488
],
[
1.4097,
2.0238,
1.0692
],
[
1.1879,
3.3116,
0.233
],
[
2.8627,
1.997,
-0.8954
],
[
2.... | [
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
] | [
[
6.2794,
0,
0
],
[
0,
7.9453,
0
],
[
0,
0,
5.0484
]
] | {
"object": {
"SMILES": "COC(=O)[C@]1(C)CC[C@@H](C(C)C)C1",
"gap": 7.545717074365
},
"node": null
} |
[
[
5.3953,
3.5462,
-1.0486
],
[
3.7638,
3.0909,
0.8202
],
[
3.3682,
2.0531,
-1.446
],
[
6.8477,
-1.7681,
-0.7271
],
[
10.415,
1.0201,
1.5935
],
[
9.5316,
0.3731,
2.4577
],
[
10.0686,
1.1812,
0.2503
],
[
... | [
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
] | [
[
8.6371,
0,
0
],
[
0,
6.994199999999999,
0
],
[
0,
0,
5.8469
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)[C@](C)(O)c1ccccc1",
"gap": 6.29671450057
},
"node": null
} |
[
[
-1.6697,
3.46,
-0.6318
],
[
-2.5304,
3.3899,
-1.881
],
[
0.2968,
1.2645,
-5.3039
],
[
-0.2398,
3.6971,
-5.3487
],
[
-0.3565,
2.5044,
-4.7382
],
[
1.6126,
1.558,
-6.0504
],
[
0.5493,
3.8392,
-6.5973
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6333,
0,
0
],
[
0,
4.8180000000000005,
0
],
[
0,
0,
7.9243999999999994
]
] | {
"object": {
"SMILES": "O=C(OCCCl)C1=C[C@@H]2O[C@@H]2[C@H](O)C1",
"gap": 5.390575378405001
},
"node": null
} |
[
[
-2.0912,
0.7646,
1.0384
],
[
-2.8113,
0.5412,
2.3559
],
[
-0.3032,
-2.9257,
4.8326
],
[
-0.6526,
-1.4197,
4.6373
],
[
-0.8046,
-3.1662,
6.2811
],
[
-1.3111,
-1.0854,
6.0195
],
[
0.1904,
-2.4488,
7.2067
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7648,
0,
0
],
[
0,
6.2919,
0
],
[
0,
0,
7.9928
]
] | {
"object": {
"SMILES": "O=C(OCCCl)[C@@H]1C[C@@H]2O[C@H]1[C@H]1O[C@H]12",
"gap": 6.908970664195
},
"node": null
} |
[
[
-1.6979,
0.867,
1.0719
],
[
3.6779,
0.9087,
-1.4332
],
[
2.6289,
1.162,
-2.5614
],
[
-2.7251,
-0.0406,
0.8264
],
[
2.0404,
-0.731,
-0.4761
],
[
0.6446,
1.7625,
0.5343
],
[
-0.5088,
0.7843,
0.3452
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1387,
0,
0
],
[
0,
4.9384,
0
],
[
0,
0,
5.1692
]
] | {
"object": {
"SMILES": "Clc1ccc2c(n1)[C@@H]1C[C@H]3CC[C@@H]1[N@@]3C2",
"gap": 5.292614392225
},
"node": null
} |
[
[
4.135,
-0.5556,
-0.6202
],
[
3.4786,
-1.7,
-6.2334
],
[
2.73,
-0.7179,
-7.149
],
[
3.7995,
-1.0472,
-4.8784
],
[
3.5442,
0.5645,
-7.3566
],
[
4.8074,
2.5794,
-4.4747
],
[
3.7542,
1.5102,
-1.7048
],
[
... | [
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
] | [
[
4.0797,
0,
0
],
[
0,
5.9595,
0
],
[
0,
0,
8.1476
]
] | {
"object": {
"SMILES": "COCO[C@@H]1CC(=O)N2CCCC[C@H]12",
"gap": 7.1838056532
},
"node": null
} |
[
[
4.911,
-1.0336,
3.2565
],
[
4.9518,
-2.9291,
1.557
],
[
5.4427,
6.6763,
1.1863
],
[
9.6377,
-1.6493,
0.4093
],
[
8.3858,
2.3726,
0.8014
],
[
8.8343,
1.054,
0.7109
],
[
6.4897,
4.0399,
0.9999
],
[
7.... | [
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
] | [
[
6.4243,
0,
0
],
[
0,
11.4427,
0
],
[
0,
0,
4.6369
]
] | {
"object": {
"SMILES": "CO/C=C/c1ccc(OC)c(OC(C)C)c1",
"gap": 4.900770447505001
},
"node": null
} |
[
[
0.7111,
-0.0729,
0.0927
],
[
2.8647,
6.2766,
2.0115
],
[
2.9858,
0.0131,
1.2866
],
[
2.8185,
1.319,
2.0754
],
[
2.2395,
0.0425,
-0.0583
],
[
3.2386,
2.5158,
1.2052
],
[
2.5002,
2.5031,
-0.1299
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0862,
0,
0
],
[
0,
7.9657,
0
],
[
0,
0,
4.8712
]
] | {
"object": {
"SMILES": "C[C@@H]1CC[C@@H]2C(=O)N(C)C(=S)S[C@H]2N1",
"gap": 4.193274436205001
},
"node": null
} |
[
[
-0.7935,
-1.9689,
0.0528
],
[
0.6291,
0.0773,
-0.2653
],
[
3.1428,
-4.6681,
1.3225
],
[
3.2902,
-4.1672,
-0.118
],
[
1.0684,
-3.3626,
2.3311
],
[
1.2718,
-4.1584,
-1.4703
],
[
0.5528,
-1.4467,
-0.479
],
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
5.7379999999999995,
0,
0
],
[
0,
6.1207,
0
],
[
0,
0,
5.4646
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1N(C=O)CC[C@@H]2C[C@@]21[N+](=O)[O-]",
"gap": 4.824578569365
},
"node": null
} |
[
[
-1.4815,
0.0214,
0.5117
],
[
-0.8736,
1.273,
0.3877
],
[
-0.7007,
-1.1327,
0.45
],
[
0.5051,
1.3664,
0.2061
],
[
0.6803,
-1.0361,
0.2676
],
[
5.0925,
-0.7817,
-0.2347
],
[
5.0479,
1.4129,
0.5042
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3873,
0,
0
],
[
0,
4.5294,
0
],
[
0,
0,
3.7877
]
] | {
"object": {
"SMILES": "Cl[C@@]12COC[C@@H]1[C@H]2c1ccccc1",
"gap": 6.381069794225
},
"node": null
} |
[
[
0.3622,
-1.6117,
-2.031
],
[
-0.2734,
0.8022,
-1.5309
],
[
3.1799,
-2.395,
5.4037
],
[
2.3425,
-3.1625,
4.5913
],
[
3.3665,
-1.0426,
5.114
],
[
1.7012,
-2.5773,
3.4994
],
[
2.7214,
-0.4577,
4.0224
],
[
... | [
6,
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
] | [
[
5.1164,
0,
0
],
[
0,
6.3536,
0
],
[
0,
0,
10.850100000000001
]
] | {
"object": {
"SMILES": "CC1(C)[C@H](CO)[C@H]1/C(O)=N\\Cc1ccccc1",
"gap": 6.44909825685
},
"node": null
} |
[
[
1.3943,
1.1381,
-1.6357
],
[
2.3396,
-3.1193,
-2.1484
],
[
6.203,
1.0168,
-3.0955
],
[
6.3965,
-1.4802,
-2.7315
],
[
2.0114,
0.3004,
-0.5159
],
[
1.817,
-2.067,
-1.1732
],
[
5.2415,
0.0001,
-1.0101
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.702,
0,
0
],
[
0,
5.936999999999999,
0
],
[
0,
0,
5.408899999999999
]
] | {
"object": {
"SMILES": "CCN(CC)[S@](=O)CC(C)C",
"gap": 6.816451955025
},
"node": null
} |
[
[
0.8567,
0.0479,
-0.0307
],
[
2.6031,
2.592,
-0.085
],
[
3.0296,
-2.528,
-1.585
],
[
2.63,
-2.5693,
-0.097
],
[
2.9883,
2.5685,
-1.583
],
[
2.9701,
1.2865,
0.6386
],
[
2.5029,
-1.2719,
-2.2944
],
[
2... | [
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
] | [
[
4.327,
0,
0
],
[
0,
6.8634,
0
],
[
0,
0,
5.0687999999999995
]
] | {
"object": {
"SMILES": "C[C@]12CCCC(=O)[C@]1(O)CCCC2=O",
"gap": 5.387854239899999
},
"node": null
} |
[
[
1.8543,
-0.4094,
2.5154
],
[
1.5113,
1.2148,
-3.9262
],
[
3.7735,
0.1672,
-3.8178
],
[
4.6267,
2.7839,
-2.1795
],
[
1.2791,
-0.6773,
0.0323
],
[
1.8148,
-0.5719,
-1.4051
],
[
3.4344,
2.5902,
-3.1258
],
... | [
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
] | [
[
5.721,
0,
0
],
[
0,
5.5575,
0
],
[
0,
0,
8.1357
]
] | {
"object": {
"SMILES": "CC1=C[C@]2(C=O)CCCC(C)(C)[C@H]2CC1",
"gap": 5.5728916582400005
},
"node": null
} |
[
[
1.9035,
-0.4768,
2.3299
],
[
1.2652,
1.029,
-4.0565
],
[
3.7012,
0.5136,
-4.0656
],
[
7.1998,
0.5465,
-0.5699
],
[
3.9828,
3.2163,
-2.3269
],
[
1.4922,
-0.9096,
-0.1617
],
[
2.0164,
-0.6949,
-1.592
],
[... | [
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
] | [
[
7.4913,
0,
0
],
[
0,
6.2905,
0
],
[
0,
0,
8.1595
]
] | {
"object": {
"SMILES": "COC(=O)[C@]12C=C(C)CC[C@@H]1C(C)(C)CCC2",
"gap": 6.310320193095
},
"node": null
} |
[
[
2.5882,
8.0576,
0.8249
],
[
4.9423,
8.1476,
-0.0336
],
[
5.8539,
1.9475,
0.3699
],
[
3.6292,
2.453,
2.1391
],
[
3.1061,
0.9051,
-1.0496
],
[
5.2018,
5.1329,
0.3089
],
[
4.251,
1.746,
-1.5468
],
[
2.... | [
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
] | [
[
5.286300000000001,
0,
0
],
[
0,
8.89,
0
],
[
0,
0,
5.093
]
] | {
"object": {
"SMILES": "CC(C)=C1CC[C@]2(C)CC=C[C@]2(C)CC1=O",
"gap": 5.32254691578
},
"node": null
} |
[
[
0.7626,
-0.2877,
0.0519
],
[
2.9212,
-0.5628,
-1.2451
],
[
5.2512,
4.2253,
3.4863
],
[
6.4932,
-0.0993,
3.8628
],
[
5.3733,
2.5232,
5.3604
],
[
5.1212,
1.0616,
5.6322
],
[
4.5194,
0.4208,
1.0279
],
[
... | [
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
] | [
[
6.9682,
0,
0
],
[
0,
6.3109,
0
],
[
0,
0,
8.1335
]
] | {
"object": {
"SMILES": "CC1=CC[C@H](C)[C@]12CCC(=C(C)C)C(=O)C2",
"gap": 5.020500541725001
},
"node": null
} |
[
[
1.149,
-0.0303,
0.198
],
[
3.0185,
-0.6007,
-1.3761
],
[
6.1968,
3.3356,
0.7834
],
[
5.7873,
0.4916,
0.4668
],
[
5.1913,
1.289,
3.477
],
[
2.8262,
2.4819,
0.2426
],
[
5.1232,
2.7722,
3.0245
],
[
3.6... | [
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
] | [
[
6.3978,
0,
0
],
[
0,
6.7533,
0
],
[
0,
0,
6.6437
]
] | {
"object": {
"SMILES": "CC1(C)C(=O)C[C@H]2CC[C@]3(C)CC=C1[C@]23C",
"gap": 5.54568027319
},
"node": null
} |
[
[
1.8265,
5.9486,
3.7143
],
[
7.3856,
6.1858,
2.7155
],
[
9.6693,
5.12,
2.5736
],
[
4.2608,
1.7152,
0.1478
],
[
5.9247,
2.2555,
4.3222
],
[
1.7667,
5.2159,
2.3631
],
[
2.5717,
3.9438,
2.351
],
[
3.605... | [
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
] | [
[
9.523900000000001,
0,
0
],
[
0,
6.2337,
0
],
[
0,
0,
5.9699
]
] | {
"object": {
"SMILES": "CC/C=C/[C@@H](C)C[C@@H](C)CC(C)C",
"gap": 7.219180453765
},
"node": null
} |
[
[
1.1905,
-0.4921,
-0.1968
],
[
1.5226,
-4.6572,
0.181
],
[
0.2043,
-1.507,
0.3382
],
[
0.4633,
-1.9408,
1.8012
],
[
-0.0589,
-3.3886,
1.8053
],
[
0.2193,
-3.8746,
0.3613
],
[
2.4967,
-0.9858,
-0.0695
],
... | [
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5428,
0,
0
],
[
0,
6.0152,
0
],
[
0,
0,
4.0405
]
] | {
"object": {
"SMILES": "OC[C@]1(O)O[C@H](CF)[C@@H](O)[C@H]1O",
"gap": 8.498115551115
},
"node": null
} |
[
[
0.4737,
5.5039,
-4.0484
],
[
1.7061,
4.3082,
-5.9104
],
[
2.433,
4.0122,
-3.5562
],
[
-1.3493,
2.6172,
-0.99
],
[
-2.1518,
1.3455,
-0.6827
],
[
0.1778,
2.4404,
-1.0875
],
[
-1.8384,
0.1583,
-1.6
],
[
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
6.3322,
0,
0
],
[
0,
7.7077,
0
],
[
0,
0,
6.9731000000000005
]
] | {
"object": {
"SMILES": "CC(C)(C)/C(O)=N\\[C@H]1CCCCN[C@H]1O",
"gap": 5.9320819409
},
"node": null
} |
[
[
1.1395,
0.1214,
-0.3445
],
[
0.1058,
1.5648,
7.9248
],
[
4.9095,
1.1822,
-0.2698
],
[
5.3644,
0.3918,
0.9657
],
[
3.3811,
1.3286,
-0.3253
],
[
4.6553,
-0.9678,
1.0542
],
[
2.5927,
0.6716,
2.9847
],
[
... | [
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
] | [
[
7.4307,
0,
0
],
[
0,
5.068300000000001,
0
],
[
0,
0,
9.947700000000001
]
] | {
"object": {
"SMILES": "COC(=O)c1ccc([C@@H]2CCCC[C@@H]2C)cc1",
"gap": 5.597381904785001
},
"node": null
} |
[
[
2.6155,
-0.1072,
-1.4385
],
[
2.7806,
-1.2974,
0.7628
],
[
2.9544,
5.1563,
2.8785
],
[
2.956,
2.615,
2.906
],
[
2.4695,
1.3167,
2.2434
],
[
2.7701,
3.8326,
0.7266
],
[
-0.2982,
2.4815,
0.5247
],
[
0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8878,
0,
0
],
[
0,
8.254,
0
],
[
0,
0,
6.3853
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1c1cncnc1",
"gap": 5.665410367410001
},
"node": null
} |
[
[
3.419,
-1.7541,
0.6655
],
[
1.9698,
0.1335,
1.3405
],
[
5.4747,
2.5641,
-3.9832
],
[
6.3138,
3.6331,
1.8355
],
[
4.9491,
3.2367,
1.2608
],
[
6.9171,
2.4832,
2.6484
],
[
4.5652,
0.3695,
-3.0776
],
[
... | [
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,
1,
1
] | [
[
6.838900000000001,
0,
0
],
[
0,
6.837,
0
],
[
0,
0,
8.172899999999998
]
] | {
"object": {
"SMILES": "C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1C1=CC(=O)CCC1",
"gap": 5.107576973884999
},
"node": null
} |
[
[
0.9468,
-0.413,
-0.5415
],
[
6.049,
6.8022,
6.2147
],
[
4.6589,
-1.3512,
0.266
],
[
3.1635,
-1.5479,
-0.0198
],
[
4.8884,
-0.3736,
1.4274
],
[
3.9867,
1.7116,
3.6128
],
[
5.104,
3.1746,
2.0644
],
[
... | [
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
] | [
[
6.197699999999999,
0,
0
],
[
0,
9.9413,
0
],
[
0,
0,
8.3978
]
] | {
"object": {
"SMILES": "COC(=O)c1ccc([C@H]2CCC[C@@H](C)C2)cc1",
"gap": 5.58921848927
},
"node": null
} |
[
[
0.7645,
-0.0176,
-0.4631
],
[
6.7367,
4.2902,
-2.1327
],
[
5.6559,
2.245,
-1.0462
],
[
5.6699,
1.1734,
-0.2311
],
[
3.236,
0.5566,
-0.326
],
[
2.5439,
-1.5734,
0.4603
],
[
2.1935,
-0.3439,
-0.1074
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.800999999999999,
0,
0
],
[
0,
7.263400000000001,
0
],
[
0,
0,
4.1323
]
] | {
"object": {
"SMILES": "CC(=O)/C=C/c1cc(C)cnc1Cl",
"gap": 4.424571209130001
},
"node": null
} |
[
[
0.975,
-0.057,
-0.0078
],
[
6.6845,
2.5656,
-0.3669
],
[
5.3692,
2.2607,
-0.3159
],
[
7.112,
3.919,
-0.5092
],
[
3.2711,
1.026,
-0.1621
],
[
3.1705,
-1.3277,
0.0603
],
[
2.4817,
-0.1142,
-0.0407
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.947900000000001,
0,
0
],
[
0,
7.2857,
0
],
[
0,
0,
1.6683
]
] | {
"object": {
"SMILES": "Cc1cnc(Cl)c(/C=C/C#N)c1",
"gap": 4.536137887834999
},
"node": null
} |
[
[
1.0878,
0.0855,
-0.2689
],
[
2.1466,
4.972,
-3.4731
],
[
3.4244,
-0.5406,
0.5681
],
[
3.5191,
0.3583,
1.8247
],
[
2.5049,
3.8282,
0.8635
],
[
2.5977,
0.276,
-0.463
],
[
1.6395,
4.3959,
-2.1723
],
[
... | [
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
] | [
[
3.9752,
0,
0
],
[
0,
7.1056,
0
],
[
0,
0,
7.3125
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H]1CC(=O)N2CC[C@@H](C)[C@@H]12",
"gap": 6.62325112117
},
"node": null
} |
[
[
-1.0594,
1.1025,
0.2895
],
[
-1.6418,
-0.1367,
0.0477
],
[
-1.5082,
-4.9075,
-0.3292
],
[
0.3168,
1.1841,
0.5007
],
[
-0.5128,
-3.7646,
-0.0822
],
[
-3.2323,
-2.6219,
-1.7548
],
[
0.5539,
-1.0834,
0.2516
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2783999999999995,
0,
0
],
[
0,
7.9635,
0
],
[
0,
0,
4.5296
]
] | {
"object": {
"SMILES": "N[C@@H]1CCN(c2cccnc2)[C@H]1CCl",
"gap": 5.069481034815
},
"node": null
} |
[
[
5.3106,
-2.5667,
1.1603
],
[
6.8576,
6.0725,
1.6389
],
[
5.5582,
4.444,
-0.7269
],
[
4.4129,
3.484,
-0.36
],
[
5.2186,
-0.0627,
0.6943
],
[
3.0921,
0.9461,
0.2325
],
[
6.5386,
2.5274,
0.32
],
[
4.57... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4001,
0,
0
],
[
0,
9.9979,
0
],
[
0,
0,
4.4474
]
] | {
"object": {
"SMILES": "CN[C@@H]1CCN(c2cnc(F)c(C)c2)C1",
"gap": 4.802809461325
},
"node": null
} |
[
[
0.8398,
-0.1955,
0.3666
],
[
2.9361,
1.1349,
-0.1787
],
[
4.4674,
1.0923,
-0.2896
],
[
10.2214,
-0.7801,
1.667
],
[
8.8495,
-0.6732,
1.5116
],
[
4.2927,
-1.4031,
-0.5726
],
[
10.4344,
-0.5246,
-0.7176
],
... | [
6,
6,
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,
1,
1,
1,
1
] | [
[
11.9281,
0,
0
],
[
0,
4.2768999999999995,
0
],
[
0,
0,
4.790900000000001
]
] | {
"object": {
"SMILES": "C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1",
"gap": 5.102134696875
},
"node": null
} |
[
[
-0.0669,
2.5192,
0.8274
],
[
7.1421,
6.8079,
-1.9654
],
[
5.2215,
3.5943,
0.3972
],
[
4.9657,
2.2781,
0.4079
],
[
6.5961,
4.1604,
0.5787
],
[
2.4591,
2.3641,
0.6085
],
[
1.1739,
0.4412,
0.0666
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1847,
0,
0
],
[
0,
8.4952,
0
],
[
0,
0,
4.7261
]
] | {
"object": {
"SMILES": "CC(=O)OC/C=C/c1cc(C)cnc1Cl",
"gap": 5.0068948492
},
"node": null
} |
[
[
0.7903,
-0.2507,
-0.2908
],
[
5.2317,
2.8565,
-0.0335
],
[
5.449,
1.5972,
0.3752
],
[
6.196,
3.9857,
0.1909
],
[
3.1436,
0.6449,
0.0476
],
[
2.8618,
-1.707,
-0.1351
],
[
2.2783,
-0.4373,
-0.1303
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8077000000000005,
0,
0
],
[
0,
7.3681,
0
],
[
0,
0,
2.4801
]
] | {
"object": {
"SMILES": "Cc1cnc(Cl)c(/C=C/CO)c1",
"gap": 5.03410623425
},
"node": null
} |
[
[
4.4074,
2.7104,
1.718
],
[
1.0812,
3.1314,
6.7963
],
[
0.5512,
2.4286,
7.8893
],
[
1.8398,
2.4893,
5.8331
],
[
0.7956,
1.0721,
7.9969
],
[
4.0673,
0.5247,
3.0456
],
[
4.6518,
1.2227,
1.8756
],
[
2.1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3542,
0,
0
],
[
0,
5.8567,
0
],
[
0,
0,
8.0053
]
] | {
"object": {
"SMILES": "CC(=O)/C=N/Nc1ccccc1[N+](=O)[O-]",
"gap": 3.600066242115
},
"node": null
} |
[
[
0.0096,
1.1871,
1.01
],
[
4.927,
3.2097,
-2.3136
],
[
6.6224,
2.7274,
1.4793
],
[
1.696,
-1.9326,
-0.4583
],
[
0.5576,
-1.1307,
0.1072
],
[
2.8908,
-0.9449,
-0.436
],
[
2.9717,
1.5233,
0.3251
],
[
0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
15,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2925,
0,
0
],
[
0,
6.8391,
0
],
[
0,
0,
5.2982
]
] | {
"object": {
"SMILES": "COP(=O)(/C=C1\\CCC=C1C)OC",
"gap": 5.16472088249
},
"node": null
} |
[
[
0.5923,
-0.678,
-0.3555
],
[
5.6958,
-0.9803,
3.2624
],
[
7.4077,
-1.2498,
1.4335
],
[
1.9293,
-1.0782,
0.1976
],
[
7.3383,
-0.2128,
-3.2968
],
[
3.1091,
-0.6474,
-0.2548
],
[
6.8636,
1.0344,
-2.4969
],
... | [
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
] | [
[
8.3999,
0,
0
],
[
0,
4.4030000000000005,
0
],
[
0,
0,
8.3913
]
] | {
"object": {
"SMILES": "C/C=C/[C@H]1OC2=C(CCC2)[C@H](O)[C@@H]1C(C)C",
"gap": 5.869495755285
},
"node": null
} |
[
[
1.2825,
3.036,
-1.5326
],
[
7.5678,
1.376,
0.9478
],
[
6.0349,
-0.6105,
1.0431
],
[
2.6212,
2.4633,
-1.1668
],
[
7.2616,
2.7093,
-4.5248
],
[
3.1116,
1.3216,
-1.6582
],
[
6.8745,
3.5844,
-3.2962
],
[
... | [
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
] | [
[
7.7009,
0,
0
],
[
0,
5.681699999999999,
0
],
[
0,
0,
7.407500000000001
]
] | {
"object": {
"SMILES": "C/C=C/[C@H]1OC2=C(CCC2)C(=O)[C@@H]1C(C)C",
"gap": 5.167442020995001
},
"node": null
} |
[
[
4.2872,
1.8467,
-4.3547
],
[
5.253,
-2.9946,
-2.5807
],
[
7.919,
-2.1799,
0.9799
],
[
4.1764,
1.3421,
-3.1268
],
[
5.3122,
-1.5262,
-3.0085
],
[
6.3007,
-0.585,
0.3626
],
[
5.3319,
0.9419,
-2.2528
],
[
... | [
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
] | [
[
5.607500000000001,
0,
0
],
[
0,
5.7838,
0
],
[
0,
0,
6.553100000000001
]
] | {
"object": {
"SMILES": "C=C[C@H](O)[C@@H](CC)OCOC",
"gap": 7.137546298615
},
"node": null
} |
[
[
3.0981,
-0.58,
1.0856
],
[
5.7276,
-1.0842,
-2.1789
],
[
2.0572,
0.1811,
0.2613
],
[
1.1754,
0.7839,
-2.001
],
[
4.1295,
0.5573,
-2.772
],
[
2.3372,
0.1411,
-1.2505
],
[
1.2604,
1.7472,
-2.7271
],
[
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3666,
0,
0
],
[
0,
3.8493000000000004,
0
],
[
0,
0,
5.7186
]
] | {
"object": {
"SMILES": "CC[C@@H](C=O)OCOC",
"gap": 6.000110403525
},
"node": null
} |
[
[
1.1628,
1.3949,
0.9515
],
[
6.4059,
1.5146,
4.2207
],
[
6.258,
0.323,
3.2608
],
[
2.6685,
1.3708,
1.2005
],
[
3.0541,
2.1569,
2.4653
],
[
4.1931,
4.165,
2.0133
],
[
4.4177,
-0.3279,
1.7699
],
[
4.98... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5327,
0,
0
],
[
0,
8.1557,
0
],
[
0,
0,
5.9073
]
] | {
"object": {
"SMILES": "C[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13",
"gap": 6.74298121539
},
"node": null
} |
[
[
1.1233,
-0.2813,
0.0838
],
[
0.6193,
0.4783,
1.3266
],
[
-0.9133,
0.6039,
1.3636
],
[
-1.3878,
1.5854,
0.2824
],
[
-0.9652,
3.0449,
0.4543
],
[
0.5705,
3.1959,
0.2954
],
[
2.5139,
-0.5062,
0.1311
],
[
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1823999999999995,
0,
0
],
[
0,
6.0618,
0
],
[
0,
0,
3.6088999999999998
]
] | {
"object": {
"SMILES": "O=C1[C@@H](O)[C@@H](O)S[C@H](CO)[C@H]1O",
"gap": 5.14295177445
},
"node": null
} |
[
[
1.6837,
0.6619,
2.0337
],
[
3.7291,
-0.1754,
0.7629
],
[
0.0129,
-0.9775,
-4.4406
],
[
0.5105,
0.48,
-4.4164
],
[
0.1719,
0.9032,
-2.9861
],
[
1.2989,
-0.2637,
-1.2574
],
[
1.1909,
1.2212,
-1.0559
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7983,
0,
0
],
[
0,
3.3280000000000003,
0
],
[
0,
0,
8.447700000000001
]
] | {
"object": {
"SMILES": "CC1(C)O[C@H]2O[C@H]3[C@H](S)CO[C@@]3(O)[C@@H]2O1",
"gap": 7.077681251505
},
"node": null
} |
[
[
1.2096,
1.3218,
0.4311
],
[
-2.0845,
0.0273,
2.0528
],
[
0.0789,
0.8388,
-0.0972
],
[
-2.2982,
0.2998,
0.5478
],
[
2.3208,
0.3826,
0.1506
],
[
-1.3207,
1.3845,
-0.0016
],
[
0.4058,
-0.454,
-0.8171
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1958,
0,
0
],
[
0,
6.1312,
0
],
[
0,
0,
4.4978
]
] | {
"object": {
"SMILES": "O=C1C=C2[C@@H](O1)[C@H](O)S[C@@H](CO)[C@H]2O",
"gap": 5.21914365259
},
"node": null
} |
[
[
1.0599,
-0.0231,
1.6666
],
[
5.1842,
-1.1923,
-1.5628
],
[
5.4682,
0.3258,
1.8846
],
[
5.9667,
2.0163,
-0.2163
],
[
2.4658,
-0.5405,
1.838
],
[
5.1903,
-0.3488,
-0.5078
],
[
4.6533,
-0.5029,
0.8867
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.072,
0,
0
],
[
0,
5.1249,
0
],
[
0,
0,
6.722200000000001
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H]1CSC=C2OC(=O)C=C21",
"gap": 3.741565444375
},
"node": null
} |
[
[
1.1584,
0.9475,
0.5257
],
[
4.5009,
-2.3389,
-1.526
],
[
-0.3145,
-2.0401,
-1.9232
],
[
5.9777,
-3.5124,
2.1709
],
[
3.6351,
1.1532,
0.8254
],
[
4.9198,
0.8927,
0.5418
],
[
2.5244,
0.3499,
0.2895
],
[
... | [
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
] | [
[
7.9664,
0,
0
],
[
0,
6.2836,
0
],
[
0,
0,
5.6219
]
] | {
"object": {
"SMILES": "COC(=O)C1=C(C)C=C[C@H](O)[C@@]1(C)C(=O)OC",
"gap": 4.77831921478
},
"node": null
} |
[
[
1.1506,
1.3763,
0.3956
],
[
-2.3204,
0.3291,
0.5585
],
[
0.0318,
0.8368,
-0.1004
],
[
-1.3737,
1.3685,
-0.0793
],
[
2.2755,
0.4334,
0.1993
],
[
0.3715,
-0.5192,
-0.678
],
[
-0.4299,
-1.6744,
-0.0533
],
... | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7877,
0,
0
],
[
0,
5.540699999999999,
0
],
[
0,
0,
3.3903
]
] | {
"object": {
"SMILES": "O=C1C=C2[C@H](O)CS[C@@H](O)[C@@H]2O1",
"gap": 5.268124145680001
},
"node": null
} |
[
[
2.6671,
-0.2343,
1.5783
],
[
7.5325,
-0.5392,
-1.7368
],
[
1.5329,
0.4379,
-3.9287
],
[
2.4933,
-0.0108,
0.0716
],
[
3.5403,
-3.6797,
0.6438
],
[
4.5388,
-2.8128,
0.0393
],
[
2.2305,
-3.4746,
0.4328
],
... | [
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
] | [
[
7.603299999999999,
0,
0
],
[
0,
5.853999999999999,
0
],
[
0,
0,
6.5652
]
] | {
"object": {
"SMILES": "CC[C@@]1(C(=O)OC)C(C(=O)OC)=CC=C[C@@H]1O",
"gap": 4.568791549895
},
"node": null
} |
[
[
6.1538,
1.0302,
2.842
],
[
11.1821,
5.1491,
-0.2184
],
[
3.3033,
0.7702,
-0.7205
],
[
5.2635,
1.4804,
1.6781
],
[
10.1534,
5.9277,
-1.0258
],
[
6.3092,
3.0713,
-1.5963
],
[
5.6293,
0.7819,
0.3599
],
[
... | [
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
] | [
[
9.430200000000001,
0,
0
],
[
0,
7.294099999999999,
0
],
[
0,
0,
6.1352
]
] | {
"object": {
"SMILES": "CCC[C@@H](C)C/C=C/C(=O)OCC",
"gap": 6.182426683360001
},
"node": null
} |
[
[
-0.0695,
-0.6194,
0.0116
],
[
3.7571,
5.4005,
-0.0653
],
[
0.8787,
-0.2952,
-0.8685
],
[
3.5605,
4.8983,
-1.2871
],
[
1.3935,
1.1029,
-1.0952
],
[
3.9068,
0.5086,
-1.2921
],
[
5.2808,
0.6279,
-0.6641
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5705,
0,
0
],
[
0,
8.0949,
0
],
[
0,
0,
3.534
]
] | {
"object": {
"SMILES": "C=CC[C@@H](CC=O)OC(=O)C=C",
"gap": 5.281729838205001
},
"node": null
} |
[
[
2.9673,
-3.5495,
-6.1878
],
[
4.8944,
-4.2698,
-4.7023
],
[
4.598,
0.5276,
-0.695
],
[
4.1929,
-1.7883,
-2.8936
],
[
7.8573,
3.8197,
-0.6475
],
[
3.4993,
-2.2317,
-4.1536
],
[
4.8821,
-0.4086,
-3.0603
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
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,
1
] | [
[
8.576799999999999,
0,
0
],
[
0,
10.3545,
0
],
[
0,
0,
9.0535
]
] | {
"object": {
"SMILES": "CC(C)=CCC/C(C)=C/CN1CCCNCC1",
"gap": 5.7171119990050006
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.