position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
6.2113,
-2.7784,
0.5869
],
[
5.2168,
-2.3397,
-0.3416
],
[
5.7005,
-3.0256,
1.8296
],
[
2.6749,
-1.8896,
-0.4952
],
[
0.7519,
-1.7821,
-2.9527
],
[
3.958,
-2.2501,
0.2013
],
[
1.9805,
-3.1253,
-1.1058
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0362,
0,
0
],
[
0,
3.7052,
0
],
[
0,
0,
6.4439
]
] | {
"object": {
"SMILES": "OC[C@@H](O)[C@@H](O)Cc1cccs1",
"gap": 5.896707140335
},
"node": null
} |
[
[
2.3056,
-0.2827,
4.3762
],
[
8.7781,
-4.5365,
5.8156
],
[
11.6226,
-1.3272,
-0.0025
],
[
3.7882,
-0.383,
4.1556
],
[
8.1325,
-4.2157,
4.686
],
[
4.5144,
-1.4971,
4.282
],
[
5.998,
-1.5982,
4.0574
],
[
... | [
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
] | [
[
10.430200000000001,
0,
0
],
[
0,
5.663600000000001,
0
],
[
0,
0,
7.4799
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)cc1CC/C=C/C",
"gap": 5.031385095745
},
"node": null
} |
[
[
-1.8136,
0.9534,
-1.5006
],
[
-1.374,
1.656,
-0.3776
],
[
-0.8971,
0.2303,
-2.2673
],
[
-0.0244,
1.6369,
-0.0213
],
[
0.4531,
0.2156,
-1.9161
],
[
5.5511,
0.6932,
-2.1614
],
[
5.3206,
2.1483,
-1.7166
],
... | [
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
] | [
[
9.3326,
0,
0
],
[
0,
4.8652,
0
],
[
0,
0,
4.6892
]
] | {
"object": {
"SMILES": "O=C[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2",
"gap": 5.63275670535
},
"node": null
} |
[
[
4.0172,
0.5418,
0.8329
],
[
0.5732,
-1.2051,
-6.304
],
[
1.7211,
1.2821,
-1.9647
],
[
0.2935,
0.8409,
-2.2912
],
[
-0.1156,
2.8321,
-3.8658
],
[
2.2715,
0.5592,
-0.7514
],
[
0.533,
0.5901,
-4.7744
],
[
... | [
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
] | [
[
6.9508,
0,
0
],
[
0,
5.534000000000001,
0
],
[
0,
0,
8.843
]
] | {
"object": {
"SMILES": "COC(=O)CC[C@@](N)(CO)C(=O)OC",
"gap": 6.794682846984999
},
"node": null
} |
[
[
2.0954,
0.166,
1.1237
],
[
3.4292,
-1.9538,
0.7833
],
[
3.4999,
-0.1654,
-0.9524
],
[
5.1994,
-0.1051,
4.8067
],
[
6.5316,
0.5059,
4.833
],
[
4.6302,
-0.4998,
3.6587
],
[
7.1795,
0.8215,
3.7027
],
[
... | [
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
] | [
[
6.9173,
0,
0
],
[
0,
4.7752,
0
],
[
0,
0,
7.263199999999999
]
] | {
"object": {
"SMILES": "CC(C)(C)N1C(=O)O[C@H]2C=CC=C[C@H]21",
"gap": 4.957914356109999
},
"node": null
} |
[
[
1.1644,
0.3033,
2.1558
],
[
3.5345,
6.7658,
-1.5807
],
[
2.8723,
6.4644,
-2.934
],
[
3.9337,
5.4615,
-0.8708
],
[
2.7242,
1.0388,
0.2854
],
[
3.6604,
-3.1089,
1.8501
],
[
1.7506,
5.4391,
-2.7523
],
[
... | [
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
] | [
[
4.952999999999999,
0,
0
],
[
0,
11.4573,
0
],
[
0,
0,
6.8854
]
] | {
"object": {
"SMILES": "C/C(=C\\CO[C@H]1CCCCO1)c1ncco1",
"gap": 5.08308672734
},
"node": null
} |
[
[
4.485,
-0.5998,
-1.3301
],
[
2.9527,
3.3338,
1.3817
],
[
2.501,
2.5396,
0.1315
],
[
4.3762,
2.8179,
1.7345
],
[
2.1308,
0.0269,
-1.6784
],
[
3.4908,
0.586,
-1.2919
],
[
3.4452,
1.319,
0.0573
],
[
4.... | [
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
] | [
[
5.2649,
0,
0
],
[
0,
5.7169,
0
],
[
0,
0,
5.3843
]
] | {
"object": {
"SMILES": "C[C@@H](C=O)[C@@H]1CCC[C@@H]1[N+](=O)[O-]",
"gap": 5.19193226754
},
"node": null
} |
[
[
5.3312,
-2.2081,
-0.1507
],
[
-0.2224,
-1.8402,
-4.344
],
[
1.882,
-5.68,
-1.7927
],
[
3.2607,
-0.8841,
-0.9202
],
[
1.5486,
-1.4661,
-2.5844
],
[
2.5638,
-3.2845,
-1.3876
],
[
4.9534,
0.2034,
0.3587
],
... | [
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
] | [
[
7.6265,
0,
0
],
[
0,
7.4057,
0
],
[
0,
0,
6.2374
]
] | {
"object": {
"SMILES": "C/C(C#N)=C\\c1cc(C)c(N)c(C)c1",
"gap": 4.16878418966
},
"node": null
} |
[
[
5.6968,
-1.1786,
-3.6502
],
[
8.1151,
5.977,
-0.9311
],
[
9.7522,
1.771,
-1.3529
],
[
4.8818,
-0.8755,
-2.6388
],
[
7.4067,
4.7698,
-0.3046
],
[
9.276,
3.0393,
-0.6371
],
[
5.2698,
-0.8352,
-1.1855
],
[... | [
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
] | [
[
6.961899999999999,
0,
0
],
[
0,
8.4663,
0
],
[
0,
0,
5.4599
]
] | {
"object": {
"SMILES": "C=CCC/C=C/C(CC)CC",
"gap": 6.94434546476
},
"node": null
} |
[
[
0.7667,
-1.1293,
0.7452
],
[
0.9742,
1.1029,
-0.6341
],
[
-0.8914,
-2.965,
0.1086
],
[
1.0787,
0.3492,
0.6437
],
[
-0.3832,
-1.5425,
-0.1847
],
[
-1.4579,
0.5647,
0.1779
],
[
-0.1312,
1.2584,
0.4167
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3712,
0,
0
],
[
0,
6.7998,
0
],
[
0,
0,
3.3323
]
] | {
"object": {
"SMILES": "O=[N+]([O-])[C@@]12C[C@@H]1C[C@@H](CO)N=C2O",
"gap": 4.125245973579999
},
"node": null
} |
[
[
1.1326,
-0.1043,
-0.0284
],
[
3.2343,
-1.2923,
0.7678
],
[
4.5948,
1.609,
0.236
],
[
3.2407,
1.0989,
0.7398
],
[
3.3845,
-0.7239,
2.1727
],
[
2.6648,
-0.1165,
-0.0452
],
[
5.1193,
2.641,
1.0535
],
[
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6003,
0,
0
],
[
0,
5.6002,
0
],
[
0,
0,
5.0982
]
] | {
"object": {
"SMILES": "C[C@]1(O)CC(=O)O[C@H]1CO",
"gap": 7.406939010609999
},
"node": null
} |
[
[
1.2975,
2.9701,
0.899
],
[
4.3609,
2.1503,
-4.754
],
[
6.6147,
1.2429,
-3.9862
],
[
4.4306,
-2.2262,
-0.6328
],
[
1.9236,
1.9436,
1.8306
],
[
4.6964,
0.22,
0.0733
],
[
4.7215,
-1.1818,
-3.6002
],
[
... | [
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,
1,
1,
1,
1
] | [
[
6.7394,
0,
0
],
[
0,
6.7885,
0
],
[
0,
0,
8.612
]
] | {
"object": {
"SMILES": "CCOC(=O)C[C@](C)(O)[C@@H]1COC(C)(C)O1",
"gap": 6.767471461935
},
"node": null
} |
[
[
4.9634,
3.3661,
-0.7369
],
[
4.7534,
1.9084,
-1.0227
],
[
10.4761,
-3.1688,
-3.1441
],
[
9.8265,
-2.1753,
-3.8809
],
[
10.0316,
-3.4692,
-1.8564
],
[
4.5589,
0.9642,
-0.0989
],
[
8.7436,
-1.4931,
-3.3282
... | [
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
] | [
[
8.4527,
0,
0
],
[
0,
8.218,
0
],
[
0,
0,
6.4505
]
] | {
"object": {
"SMILES": "C/C=C/[C@H](O)/C(O)=N\\Cc1ccccc1",
"gap": 5.8259575392050005
},
"node": null
} |
[
[
4.7645,
-0.8394,
2.4169
],
[
4.7849,
-0.0891,
-4.7958
],
[
4.6185,
-2.4265,
-5.708
],
[
2.6023,
-1.3398,
-4.6654
],
[
4.213,
-0.4601,
1.0388
],
[
4.6574,
-1.416,
-0.0775
],
[
3.0142,
-6.5385,
-2.1193
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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
] | [
[
5.4833,
0,
0
],
[
0,
8.1857,
0
],
[
0,
0,
9.8829
]
] | {
"object": {
"SMILES": "CCCC[Si@@](O)(c1ccccc1)C(C)(C)C",
"gap": 6.261339700005
},
"node": null
} |
[
[
0.6542,
1.3161,
-1.6313
],
[
1.5896,
0.3814,
-0.8486
],
[
-1.5062,
-1.2971,
4.5711
],
[
-2.6961,
-1.9609,
4.2395
],
[
-0.7488,
1.3473,
-1.0066
],
[
0.9874,
-1.0263,
-0.7161
],
[
-0.6821,
-0.8282,
3.5618
]... | [
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
] | [
[
6.487,
0,
0
],
[
0,
4.9343,
0
],
[
0,
0,
8.2852
]
] | {
"object": {
"SMILES": "O[C@H]1CCCC[C@H]1Oc1ccccn1",
"gap": 5.52391116515
},
"node": null
} |
[
[
1.2321,
0.0716,
-0.0422
],
[
4.9135,
1.7807,
-1.8829
],
[
2.6777,
-0.4029,
0.1209
],
[
4.0887,
1.352,
-0.6945
],
[
2.8271,
-1.9215,
0.014
],
[
3.3199,
-2.568,
-0.9581
],
[
3.965,
1.9636,
0.3413
],
[
... | [
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1225,
0,
0
],
[
0,
5.6493,
0
],
[
0,
0,
5.0181000000000004
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)C(=N)S",
"gap": 6.647741367715001
},
"node": null
} |
[
[
1.0443,
-0.2103,
-0.0861
],
[
3.3602,
4.3096,
0.0374
],
[
2.6848,
3.77,
1.1344
],
[
3.7842,
3.4693,
-0.9924
],
[
2.4337,
2.3998,
1.199
],
[
3.5334,
2.0976,
-0.924
],
[
2.534,
0.0543,
0.2057
],
[
2.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3177,
0,
0
],
[
0,
7.151,
0
],
[
0,
0,
5.880999999999999
]
] | {
"object": {
"SMILES": "C[C@H](/C(Cl)=N/O)c1ccccc1",
"gap": 6.304877916085
},
"node": null
} |
[
[
1.3182,
-0.6094,
1.4204
],
[
9.5467,
1.1758,
-1.4785
],
[
2.9078,
0.6319,
-0.1206
],
[
3.7191,
-1.3183,
1.0125
],
[
4.1494,
0.8247,
-0.7185
],
[
4.9714,
-1.1468,
0.4257
],
[
7.728,
-1.9585,
-1.7987
],
[... | [
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
] | [
[
9.926300000000001,
0,
0
],
[
0,
4.9491,
0
],
[
0,
0,
6.233499999999999
]
] | {
"object": {
"SMILES": "Cc1ccc(N2C(=O)[C@]3(C)OC=C[C@H]23)cc1",
"gap": 5.25723959166
},
"node": null
} |
[
[
0.4234,
3.325,
4.6898
],
[
2.4863,
1.6648,
-1.2937
],
[
4.3614,
-0.009,
-1.4873
],
[
2.5245,
-0.4019,
0.1923
],
[
0.8012,
4.8035,
1.6172
],
[
2.08,
4.599,
2.3833
],
[
-0.1959,
3.9139,
1.6711
],
[
0.... | [
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,
1,
1
] | [
[
6.130999999999999,
0,
0
],
[
0,
6.7505,
0
],
[
0,
0,
7.73
]
] | {
"object": {
"SMILES": "C[C@H]1OC=CC[C@@H]1/N=C(\\O)OC(C)(C)C",
"gap": 6.813730816520001
},
"node": null
} |
[
[
3.8853,
-1.4637,
0.3733
],
[
6.7882,
4.1094,
-6.3575
],
[
5.4667,
0.587,
-4.4273
],
[
3.6446,
1.8698,
-3.4901
],
[
5.9449,
1.7199,
-5.0799
],
[
4.1118,
3.0043,
-4.1332
],
[
1.6754,
-0.2307,
0.5716
],
[
... | [
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
] | [
[
7.0578,
0,
0
],
[
0,
8.4832,
0
],
[
0,
0,
9.4686
]
] | {
"object": {
"SMILES": "COc1ccc(C(=O)OC[C@](C)(O)CO)cc1",
"gap": 5.25179731465
},
"node": null
} |
[
[
1.8692,
-0.9398,
0.6108
],
[
4.2836,
3.3198,
1.5671
],
[
3.0993,
3.4408,
0.8356
],
[
5.593,
-1.3846,
1.303
],
[
6.2519,
-2.6343,
1.3768
],
[
4.8928,
2.0763,
1.6993
],
[
4.9919,
-0.3298,
1.2106
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1491999999999996,
0,
0
],
[
0,
8.7728,
0
],
[
0,
0,
2.9436999999999998
]
] | {
"object": {
"SMILES": "COc1ccccc1C#C/C=C/Cl",
"gap": 4.337494776970001
},
"node": null
} |
[
[
0.8904,
-0.1722,
-0.2349
],
[
4.9674,
2.4179,
-0.2068
],
[
2.0765,
-0.0011,
-0.0915
],
[
4.1972,
1.2651,
-0.8404
],
[
3.4983,
0.2265,
0.0829
],
[
5.0133,
0.0515,
-1.2909
],
[
5.9352,
-0.1677,
-2.0184
],
... | [
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.0915,
0,
0
],
[
0,
4.0278,
0
],
[
0,
0,
3.1587000000000005
]
] | {
"object": {
"SMILES": "C#C[C@H]1OC(=O)[C@@H]1C",
"gap": 7.45047722669
},
"node": null
} |
[
[
1.2745,
1.9461,
-0.1374
],
[
10.3327,
-2.252,
1.652
],
[
10.7222,
-0.0634,
0.5237
],
[
6.0556,
2.1414,
-1.2494
],
[
1.9753,
1.4433,
-1.3915
],
[
7.7382,
-0.0768,
0.161
],
[
8.3898,
-1.0884,
0.7855
],
[
... | [
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
] | [
[
11.583,
0,
0
],
[
0,
6.076499999999999,
0
],
[
0,
0,
4.3218
]
] | {
"object": {
"SMILES": "C=C(C)/C=C/C=C(\\C)C(=O)OCC",
"gap": 4.016400433379999
},
"node": null
} |
[
[
0.7158,
-0.3441,
0.0699
],
[
4.7607,
3.3695,
0.2476
],
[
5.1713,
2.0971,
0.1324
],
[
5.6921,
4.5436,
0.3367
],
[
2.9354,
0.8911,
0.114
],
[
2.9712,
-1.4766,
-0.1722
],
[
4.9575,
-0.3548,
-0.1461
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4571,
0,
0
],
[
0,
7.949,
0
],
[
0,
0,
2.8123
]
] | {
"object": {
"SMILES": "Cc1cncc(/C=C/CO)c1",
"gap": 5.009615987705001
},
"node": null
} |
[
[
0.8476,
-0.1857,
0.1848
],
[
5.0875,
6.1948,
0.7347
],
[
4.7509,
3.6817,
0.4257
],
[
5.1996,
2.4271,
0.2268
],
[
3.0138,
1.1426,
0.2112
],
[
3.1454,
-1.2153,
-0.1153
],
[
5.0861,
-0.0175,
-0.0924
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5207,
0,
0
],
[
0,
9.1423,
0
],
[
0,
0,
2.4248000000000003
]
] | {
"object": {
"SMILES": "CC(=O)/C=C/c1cncc(C)c1",
"gap": 4.481715117735
},
"node": null
} |
[
[
0.5012,
-0.7116,
-0.0852
],
[
5.5063,
6.6063,
-0.7296
],
[
4.8553,
1.8968,
-0.1221
],
[
4.3981,
3.145,
-0.3282
],
[
2.6688,
0.6142,
-0.1077
],
[
2.7962,
-1.742,
0.2329
],
[
4.7381,
-0.5459,
0.2149
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5125,
0,
0
],
[
0,
10.1568,
0
],
[
0,
0,
2.4005
]
] | {
"object": {
"SMILES": "COC(=O)/C=C/c1cncc(C)c1",
"gap": 4.63682001252
},
"node": null
} |
[
[
1.369,
0.2428,
1.0438
],
[
2.9634,
-4.1079,
-1.8822
],
[
4.8397,
0.7807,
-0.4483
],
[
3.6055,
1.0348,
0.1584
],
[
5.2021,
-0.5118,
-0.8031
],
[
3.085,
-1.3225,
0.0557
],
[
4.9543,
-5.1716,
-0.7171
],
[
... | [
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,
1,
1
] | [
[
7.2312,
0,
0
],
[
0,
9.2925,
0
],
[
0,
0,
7.113900000000001
]
] | {
"object": {
"SMILES": "Cc1cccc(O[C@@H](C)C[C@@H]2COC(=N)N2)c1",
"gap": 5.87221689379
},
"node": null
} |
[
[
6.1682,
4.5577,
2.1007
],
[
7.68,
-2.1409,
-2.4715
],
[
7.0866,
0.0619,
-3.6053
],
[
9.0096,
-0.0553,
-1.9739
],
[
5.4547,
3.6453,
1.157
],
[
5.5563,
2.3064,
1.1432
],
[
4.7943,
1.5107,
0.1595
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7891,
0,
0
],
[
0,
7.864800000000001,
0
],
[
0,
0,
7.2479
]
] | {
"object": {
"SMILES": "C/C=C/C(=O)[C@H](F)C(=O)OC(C)(C)C",
"gap": 5.061317619300001
},
"node": null
} |
[
[
3.0813,
-0.3016,
-1.3402
],
[
2.3081,
-1.0694,
-0.2699
],
[
-1.8848,
-1.7059,
5.931
],
[
-1.933,
-0.3547,
5.5748
],
[
-1.0877,
-2.5837,
5.2029
],
[
-1.1889,
0.1099,
4.4892
],
[
1.2976,
-2.5655,
2.1656
],
... | [
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
] | [
[
6.6935,
0,
0
],
[
0,
5.4341,
0
],
[
0,
0,
9.099499999999999
]
] | {
"object": {
"SMILES": "CCC(=O)[C@@H]1CC(=O)c2ccccc2[C@@H]1O",
"gap": 4.64770456654
},
"node": null
} |
[
[
1.1038,
-0.0013,
0.0115
],
[
1.9734,
-2.2523,
-1.6895
],
[
4.9839,
5.614,
-3.0626
],
[
6.0111,
-3.1366,
-2.1501
],
[
2.456,
1.3002,
-2.5575
],
[
3.8714,
2.0433,
-0.7571
],
[
2.7989,
2.4255,
-3.2963
],
[... | [
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
] | [
[
6.182,
0,
0
],
[
0,
10.3763,
0
],
[
0,
0,
5.3565
]
] | {
"object": {
"SMILES": "C=C(C(=O)OC)[C@H](C)c1ccc(C(C)=O)cc1",
"gap": 5.153836328470001
},
"node": null
} |
[
[
1.1045,
0.1509,
0.3809
],
[
2.1549,
-2.1453,
-1.1202
],
[
3.5784,
4.6104,
-4.7844
],
[
4.6263,
5.7439,
-2.837
],
[
6.6509,
-0.8499,
-0.2624
],
[
2.5718,
1.3427,
-2.2793
],
[
3.589,
2.4252,
-0.413
],
[
... | [
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
] | [
[
6.6757,
0,
0
],
[
0,
9.6009,
0
],
[
0,
0,
6.2866
]
] | {
"object": {
"SMILES": "C=C(C(=O)OC)[C@H](C)c1ccc(N(C)C)cc1",
"gap": 4.136130527600001
},
"node": null
} |
[
[
-1.5058,
0.785,
-0.3497
],
[
-0.3265,
1.6258,
-0.908
],
[
0.1454,
-1.8029,
2.1114
],
[
-0.2945,
-1.196,
0.7754
],
[
-0.9567,
0.1966,
0.978
],
[
0.853,
-1.0884,
-0.2673
],
[
1.6655,
0.222,
-0.1552
],
[
... | [
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
] | [
[
5.322100000000001,
0,
0
],
[
0,
6.2598,
0
],
[
0,
0,
4.7577
]
] | {
"object": {
"SMILES": "OC[C@@H]1[C@H](O)[C@H](O)[C@@]2(O)CC[C@@H]1N2",
"gap": 7.328025993965
},
"node": null
} |
[
[
4.3562,
-2.8069,
0.3721
],
[
2.4666,
-1.3662,
1.2705
],
[
4.7708,
-0.4012,
0.8318
],
[
4.5097,
1.0398,
1.1967
],
[
6.6019,
3.5789,
3.1368
],
[
6.8526,
1.3954,
2.2817
],
[
9.0315,
2.5834,
2.8121
],
[
... | [
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
] | [
[
7.9221,
0,
0
],
[
0,
8.1403,
0
],
[
0,
0,
5.244
]
] | {
"object": {
"SMILES": "CC(C)=CC[C@@]1(C(=O)O)C=C(CO)C[C@H]1O",
"gap": 6.196032375885
},
"node": null
} |
[
[
7.3777,
-0.8866,
-1.2515
],
[
2.0909,
6.8101,
-2.0665
],
[
6.36,
6.3303,
-1.3099
],
[
6.8029,
-0.4227,
0.0991
],
[
6.4211,
1.0304,
0.0997
],
[
6.9352,
1.964,
0.916
],
[
6.595,
3.391,
0.9226
],
[
6.1... | [
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
] | [
[
7.834999999999999,
0,
0
],
[
0,
9.6103,
0
],
[
0,
0,
5.022
]
] | {
"object": {
"SMILES": "CC/C=C/C=C/[C@](C)(O)C1=CC(=O)C[C@@H](C)N1",
"gap": 4.61505090448
},
"node": null
} |
[
[
8.2689,
3.5047,
-0.7811
],
[
5.8382,
4.0363,
-1.2875
],
[
6.6501,
1.6472,
-1.0796
],
[
5.3311,
0.9408,
-1.285
],
[
5.9417,
-0.8325,
-4.6736
],
[
5.2939,
1.3558,
-3.8776
],
[
3.6381,
0.0984,
-5.2077
],
[... | [
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
] | [
[
6.0419,
0,
0
],
[
0,
6.4940999999999995,
0
],
[
0,
0,
6.1388
]
] | {
"object": {
"SMILES": "CC(C)=CC[C@]12C[C@H](COC1=O)C[C@H]2O",
"gap": 6.66678933725
},
"node": null
} |
[
[
1.2228,
-0.0285,
0.582
],
[
3.6783,
0.2884,
1.1902
],
[
2.8624,
0.2288,
-3.4397
],
[
4.6599,
1.9428,
-3.8056
],
[
2.537,
2.2002,
-4.9404
],
[
2.9305,
-1.6166,
-1.636
],
[
3.2049,
1.7224,
-3.7177
],
[
... | [
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
] | [
[
5.2577,
0,
0
],
[
0,
4.979,
0
],
[
0,
0,
7.982
]
] | {
"object": {
"SMILES": "CC1(C)OC[C@@H](CC(C#N)C#N)O1",
"gap": 7.066796697485
},
"node": null
} |
[
[
1.5839,
0.7173,
0.8397
],
[
4.1204,
0.6848,
1.1018
],
[
2.8957,
3.7835,
-2.5765
],
[
4.2611,
3.5394,
-3.2413
],
[
2.5512,
0.1246,
-3.3336
],
[
2.6483,
-1.4321,
-1.2657
],
[
3.233,
-0.2334,
-2.0144
],
[
... | [
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
] | [
[
4.487,
0,
0
],
[
0,
7.1298,
0
],
[
0,
0,
6.9124
]
] | {
"object": {
"SMILES": "CC1(C)OC[C@@H](CC2C(=O)CCC2=O)O1",
"gap": 5.439555871495001
},
"node": null
} |
[
[
2.2455,
1.9557,
-0.27
],
[
3.532,
-1.3375,
5.7145
],
[
4.3179,
-3.8386,
5.4155
],
[
2.7576,
-0.507,
4.6625
],
[
4.5699,
-4.8264,
4.4582
],
[
2.3241,
-0.8112,
2.13
],
[
4.0026,
-3.4594,
2.7086
],
[
2... | [
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
] | [
[
4.6791,
0,
0
],
[
0,
8.224,
0
],
[
0,
0,
7.8662
]
] | {
"object": {
"SMILES": "C[C@H](O)C1=C[C@]2(CCc3ccncc32)OC1=O",
"gap": 5.719833137509999
},
"node": null
} |
[
[
4.0372,
-1.4238,
-2.6863
],
[
-0.6481,
-2.1683,
-1.6309
],
[
3.2974,
-1.8525,
-0.304
],
[
3.4468,
-1.0383,
-1.5589
],
[
1.8687,
-2.3923,
-0.052
],
[
1.3657,
-3.3242,
-1.1626
],
[
2.6492,
0.7256,
-1.4687
]... | [
6,
6,
6,
6,
6,
6,
35,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9161,
0,
0
],
[
0,
5.1521,
0
],
[
0,
0,
5.0876
]
] | {
"object": {
"SMILES": "C=C(Br)C[C@H](N)/C(O)=N\\C",
"gap": 5.9266396638900005
},
"node": null
} |
[
[
5.2914,
2.4197,
-3.3974
],
[
1.7242,
4.4905,
-1.7625
],
[
3.4042,
1.4514,
-2.021
],
[
4.4854,
1.4134,
-3.0698
],
[
1.9453,
1.6014,
-2.5368
],
[
1.8211,
2.8317,
-3.4634
],
[
4.6709,
-0.1417,
-3.9214
],
[... | [
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5257,
0,
0
],
[
0,
5.4001,
0
],
[
0,
0,
3.8792
]
] | {
"object": {
"SMILES": "C=C(Cl)C[C@H](N)/C(O)=N\\C",
"gap": 5.94840877193
},
"node": null
} |
[
[
1.2163,
-0.8666,
1.3656
],
[
3.0297,
0.8343,
1.6429
],
[
3.4939,
-1.5765,
2.1242
],
[
4.8209,
-2.8177,
-1.6435
],
[
2.516,
-1.8708,
-1.191
],
[
3.3523,
-3.1477,
-1.3381
],
[
5.3352,
-1.8264,
-0.6021
],
... | [
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,
1,
1
] | [
[
7.0202,
0,
0
],
[
0,
6.271000000000001,
0
],
[
0,
0,
5.7951999999999995
]
] | {
"object": {
"SMILES": "CC(C)(C)[C@@H]1C[C@H](O)C[C@@H](C(=O)O)N1",
"gap": 7.134825160109999
},
"node": null
} |
[
[
3.1148,
1.4733,
-0.0411
],
[
2.8281,
-0.1354,
1.8551
],
[
0.9298,
0.3061,
0.2822
],
[
6.7496,
-3.8536,
1.9995
],
[
4.2726,
-3.5803,
-0.0458
],
[
2.1619,
-2.3177,
-0.7014
],
[
2.7487,
-3.4988,
0.0935
],
... | [
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
] | [
[
7.0562000000000005,
0,
0
],
[
0,
7.139200000000001,
0
],
[
0,
0,
4.6019000000000005
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@@H]1C[C@@H](O)C[C@@H](C(C)(C)C)N1",
"gap": 6.993325957850001
},
"node": null
} |
[
[
1.3725,
-0.0573,
-0.807
],
[
5.8899,
0.5175,
2.9815
],
[
2.7527,
-0.9872,
1.1152
],
[
4.0815,
-0.9571,
1.8458
],
[
3.2682,
1.3224,
0.1188
],
[
4.5289,
1.4598,
1.0182
],
[
2.8475,
2.8142,
1.8238
],
[
... | [
6,
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
] | [
[
6.1506,
0,
0
],
[
0,
5.6084,
0
],
[
0,
0,
5.4844
]
] | {
"object": {
"SMILES": "C[C@]1(O)[C@H](O)[C@H]2O[C@@]2(C)[C@@H]2OC(=O)O[C@@H]21",
"gap": 8.19062690005
},
"node": null
} |
[
[
0.8838,
0.0897,
0.0124
],
[
4.7828,
4.9731,
1.1601
],
[
2.4808,
5.2253,
2.1897
],
[
4.4472,
4.5994,
3.6222
],
[
3.0504,
-1.1243,
0.7908
],
[
3.3077,
-0.6984,
2.2693
],
[
3.8163,
1.9094,
2.8015
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.292199999999999,
0,
0
],
[
0,
8.3018,
0
],
[
0,
0,
5.3492
]
] | {
"object": {
"SMILES": "C[C@@H]1CCc2cn(C(C)(C)C)c(=O)n21",
"gap": 6.065417727644999
},
"node": null
} |
[
[
2.5691,
-1.4408,
0.7933
],
[
3.6657,
0.664,
1.6606
],
[
7.0924,
-2.2686,
-2.251
],
[
9.0851,
1.3139,
-2.8749
],
[
5.0481,
-0.9513,
-1.5445
],
[
2.7978,
2.0519,
-1.032
],
[
6.4089,
1.4735,
-1.9901
],
[
... | [
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
] | [
[
8.3946,
0,
0
],
[
0,
6.9155999999999995,
0
],
[
0,
0,
6.3428
]
] | {
"object": {
"SMILES": "COc1cc2c(cc1C)[C@@H](C(C)C)CC2=O",
"gap": 4.721175306175001
},
"node": null
} |
[
[
3.0678,
2.2538,
1.7359
],
[
2.3638,
3.3095,
-0.442
],
[
6.9091,
3.8599,
-3.1784
],
[
4.4776,
-1.6724,
-1.7758
],
[
9.8456,
3.1802,
-0.3048
],
[
6.0397,
1.4319,
0.2734
],
[
7.3112,
1.9924,
0.1202
],
[
... | [
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
] | [
[
9.1023,
0,
0
],
[
0,
7.2787,
0
],
[
0,
0,
6.1263000000000005
]
] | {
"object": {
"SMILES": "COc1ccc([C@H](CC(C)=O)C(C)C)cc1C",
"gap": 5.48037294907
},
"node": null
} |
[
[
0.9899,
0.4771,
-0.5089
],
[
3.2702,
1.3988,
-0.057
],
[
2.006,
0.1907,
1.7545
],
[
6.5377,
-2.4113,
3.5772
],
[
4.1846,
-3.1383,
1.5003
],
[
2.1716,
-2.4043,
0.0688
],
[
2.6702,
-3.0513,
1.3541
],
[
... | [
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
] | [
[
6.9417,
0,
0
],
[
0,
6.2052,
0
],
[
0,
0,
5.9582
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@@H]1CC(=O)C[C@@H](C(C)(C)C)N1",
"gap": 5.578333935250001
},
"node": null
} |
[
[
4.2229,
0.2877,
2.637
],
[
3.9987,
0.1964,
1.4545
],
[
5.9284,
4.931,
1.6496
],
[
7.1393,
4.243,
1.4584
],
[
4.7354,
4.465,
1.0986
],
[
7.1736,
3.0665,
0.7125
],
[
2.2875,
1.1752,
-2.5059
],
[
3.720... | [
6,
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
] | [
[
7.532299999999999,
0,
0
],
[
0,
6.684,
0
],
[
0,
0,
7.247
]
] | {
"object": {
"SMILES": "C#CC[C@@]12CCC(=O)C=C1c1ccccc1C2=O",
"gap": 4.28307200687
},
"node": null
} |
[
[
1.7032,
-2.4097,
-3.8044
],
[
1.898,
0.281,
-2.2072
],
[
5.7601,
-1.4967,
0.5126
],
[
2.879,
-5.0064,
0.5463
],
[
2.7121,
-2.0543,
-2.7476
],
[
2.8113,
-0.9117,
-2.0489
],
[
4.6521,
-1.9107,
-0.475
],
[... | [
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
] | [
[
5.4406,
0,
0
],
[
0,
7.1885,
0
],
[
0,
0,
6.3667
]
] | {
"object": {
"SMILES": "C/C=C(\\C)[C@H](O)[C@@H](C)C(=O)OC",
"gap": 6.93890318775
},
"node": null
} |
[
[
3.2794,
2.2972,
3.2187
],
[
13.587,
-8.6557,
2.9008
],
[
4.2984,
1.6106,
2.293
],
[
5.1821,
0.633,
3.0201
],
[
5.2541,
-0.6782,
2.775
],
[
6.1319,
-1.6567,
3.5071
],
[
7.1497,
-2.3653,
2.5926
],
[
8... | [
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,
1,
1
] | [
[
11.6333,
0,
0
],
[
0,
12.4052,
0
],
[
0,
0,
3.2258999999999998
]
] | {
"object": {
"SMILES": "CC/C=C/CCCCCCC[C@@H](C)O",
"gap": 7.24367070031
},
"node": null
} |
[
[
1.4153,
-0.5378,
0.3247
],
[
3.3624,
3.1364,
-4.7325
],
[
3.2175,
4.8855,
-1.1933
],
[
2.0757,
4.2483,
-0.3566
],
[
4.0124,
3.7861,
-1.9254
],
[
3.07,
0.9412,
1.5783
],
[
3.3375,
0.6336,
-0.8936
],
[
... | [
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
] | [
[
4.1016,
0,
0
],
[
0,
6.782299999999999,
0
],
[
0,
0,
9.0645
]
] | {
"object": {
"SMILES": "CC(=O)N1CCCC2=C(CO)C[C@@H](C)C[C@@H]21",
"gap": 6.3130413316
},
"node": null
} |
[
[
0.8681,
0.2258,
0.2547
],
[
4.4578,
-5.1469,
-1.9896
],
[
2.8442,
-5.0157,
1.3641
],
[
2.6644,
-3.7367,
2.1987
],
[
2.3102,
-4.8375,
-0.0672
],
[
2.8605,
-1.108,
-0.7091
],
[
3.0962,
0.1011,
1.4942
],
[... | [
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
] | [
[
4.9232000000000005,
0,
0
],
[
0,
7.0632,
0
],
[
0,
0,
6.0202
]
] | {
"object": {
"SMILES": "CC(=O)N1CCC[C@@H]2C(=O)C[C@H](C)C[C@H]21",
"gap": 5.907591694354999
},
"node": null
} |
[
[
1.6175,
-0.427,
1.2615
],
[
1.8988,
-0.4361,
-1.2467
],
[
3.4547,
4.3161,
1.1859
],
[
0.8979,
5.4026,
-0.1954
],
[
4.2402,
1.8242,
-0.6292
],
[
2.2431,
5.0862,
-0.888
],
[
4.1705,
3.3305,
-1.0155
],
[
... | [
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
] | [
[
6.3077000000000005,
0,
0
],
[
0,
7.638400000000001,
0
],
[
0,
0,
4.3415
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1CC[C@@]2(C)CCC(=O)C[C@]12O",
"gap": 6.1143982207350005
},
"node": null
} |
[
[
3.3776,
-1.7907,
0.5785
],
[
1.5588,
-0.3606,
-0.3992
],
[
0.3261,
5.9286,
-0.7587
],
[
3.7978,
2.8444,
3.1336
],
[
2.6834,
5.0629,
1.4473
],
[
4.9803,
0.7214,
1.3014
],
[
4.0761,
4.4509,
1.2047
],
[
... | [
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,
1,
1
] | [
[
6.885800000000001,
0,
0
],
[
0,
9.270900000000001,
0
],
[
0,
0,
5.4642
]
] | {
"object": {
"SMILES": "CC(=O)[C@@H]1CC[C@]2(C)CC[C@H](C(C)C)[C@@]2(O)C1",
"gap": 5.461324979535
},
"node": null
} |
[
[
2.3562,
0.7732,
-1.7208
],
[
1.0952,
2.9971,
1.0335
],
[
3.9277,
-3.5393,
3.6649
],
[
2.1867,
0.3462,
-0.2587
],
[
2.5698,
2.7099,
0.7369
],
[
6.7371,
-1.5363,
1.6207
],
[
5.4345,
-1.0511,
0.9766
],
[
... | [
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,
1,
1,
1,
1
] | [
[
7.1357,
0,
0
],
[
0,
8.1496,
0
],
[
0,
0,
6.9829
]
] | {
"object": {
"SMILES": "CCC1(CC)O[C@H]2[C@H](OC)O[C@H](CO)[C@H]2O1",
"gap": 8.492673274105
},
"node": null
} |
[
[
2.0057,
1.6962,
-0.654
],
[
3.6187,
-3.9083,
-5.5149
],
[
4.9708,
-5.0791,
-3.7447
],
[
2.4692,
-5.3574,
-3.7825
],
[
5.0189,
2.5574,
-2.6922
],
[
2.7187,
-1.319,
-2.1157
],
[
3.6506,
2.9729,
-2.108
],
... | [
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
] | [
[
4.9878,
0,
0
],
[
0,
10.0901,
0
],
[
0,
0,
6.1315
]
] | {
"object": {
"SMILES": "C=C1CCC[C@@H]1CCCOC(C)(C)C",
"gap": 6.93890318775
},
"node": null
} |
[
[
1.9245,
-0.5978,
-0.5623
],
[
3.1892,
2.8821,
1.4487
],
[
4.107,
2.7639,
2.4826
],
[
2.7739,
1.7666,
0.7231
],
[
4.5871,
-1.0487,
2.5308
],
[
5.8401,
-1.1234,
3.4047
],
[
4.2029,
0.358,
2.1292
],
[
... | [
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
] | [
[
6.0543000000000005,
0,
0
],
[
0,
5.9529,
0
],
[
0,
0,
7.0274
]
] | {
"object": {
"SMILES": "COc1cccc2c1CCC(=O)[C]2N([O])O",
"gap": 4.05993864946
},
"node": null
} |
[
[
6.4478,
1.1978,
2.5082
],
[
-0.4457,
2.345,
2.2863
],
[
-0.7127,
0.7939,
4.2491
],
[
-0.6116,
3.267,
4.6213
],
[
2.4693,
4.3095,
4.3875
],
[
4.0594,
0.6939,
1.6295
],
[
5.076,
0.6231,
2.7676
],
[
2.... | [
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
] | [
[
8.899000000000001,
0,
0
],
[
0,
5.3842,
0
],
[
0,
0,
4.9112
]
] | {
"object": {
"SMILES": "CC(=O)C[C@H]1N[C@H](C(C)(C)C)N(C)C1=O",
"gap": 5.40418107093
},
"node": null
} |
[
[
3.5722,
-0.3982,
-5.1474
],
[
4.5847,
-1.2176,
-4.6459
],
[
2.3752,
-0.2726,
-4.4394
],
[
3.3868,
-1.6894,
-0.1616
],
[
4.4008,
-1.9058,
-3.4451
],
[
2.1957,
-0.9629,
-3.2402
],
[
3.0082,
-2.5179,
-1.4099
... | [
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,
1,
1
] | [
[
8.5807,
0,
0
],
[
0,
6.421900000000001,
0
],
[
0,
0,
6.8914
]
] | {
"object": {
"SMILES": "N=C1N[C@H](COCCCc2ccccc2)CO1",
"gap": 6.33481043964
},
"node": null
} |
[
[
3.4255,
-2.3497,
0.3397
],
[
2.6045,
-4.8971,
-1.5248
],
[
4.1128,
-3.5497,
-2.8357
],
[
3.006,
-6.0375,
-2.218
],
[
4.5344,
-4.6814,
-3.5353
],
[
0.5264,
-2.1204,
-1.9072
],
[
-1.8707,
-1.434,
-2.4829
],... | [
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
] | [
[
8.1705,
0,
0
],
[
0,
8.4898,
0
],
[
0,
0,
5.2639
]
] | {
"object": {
"SMILES": "C[C@H](OC[C@@H]1COC(=N)N1)c1ccc(F)cc1",
"gap": 5.74160224555
},
"node": null
} |
[
[
1.3147,
0.0027,
-0.1083
],
[
2.6763,
1.2777,
4.6102
],
[
2.9521,
2.2173,
3.6157
],
[
2.444,
-0.0539,
4.2576
],
[
2.9952,
1.8252,
2.2763
],
[
2.4804,
-0.441,
2.9184
],
[
4.7255,
-1.2575,
0.4004
],
[
... | [
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
] | [
[
6.4969,
0,
0
],
[
0,
7.9697000000000005,
0
],
[
0,
0,
8.978
]
] | {
"object": {
"SMILES": "C[C@H](OC[C@@H]1COC(=N)N1)c1ccccc1",
"gap": 5.96473560296
},
"node": null
} |
[
[
1.1723,
-0.4298,
-0.88
],
[
1.7853,
-3.1154,
3.7899
],
[
3.8429,
1.4639,
0.9881
],
[
5.1585,
-1.5846,
3.0946
],
[
3.4513,
-1.151,
-0.0583
],
[
2.4927,
-0.7009,
3.5447
],
[
2.575,
0.026,
-0.4858
],
[
... | [
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
] | [
[
5.3742,
0,
0
],
[
0,
6.2734000000000005,
0
],
[
0,
0,
6.6594999999999995
]
] | {
"object": {
"SMILES": "C[C@@H]1CO[C@H]([C@@H]2CN[C@H](C)CO2)CN1",
"gap": 7.828715478885
},
"node": null
} |
[
[
3.3189,
-0.6937,
1.1892
],
[
1.6773,
1.0946,
0.4992
],
[
1.9034,
-6.0422,
-1.4699
],
[
2.7997,
0.456,
-2.1889
],
[
2.7595,
-3.0687,
-1.3104
],
[
3.7656,
-3.6556,
-3.5198
],
[
2.6991,
-4.0447,
-2.4958
],
... | [
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
] | [
[
3.9242999999999997,
0,
0
],
[
0,
8.8967,
0
],
[
0,
0,
6.612
]
] | {
"object": {
"SMILES": "CO[C@@H]1COc2ncc(C(C)(C)O)n2C1",
"gap": 6.307599054590001
},
"node": null
} |
[
[
2.4805,
-0.0333,
0.1417
],
[
1.5137,
-1.2341,
0.2565
],
[
-1.0477,
1.5693,
-0.2959
],
[
-2.165,
-0.6947,
-0.2769
],
[
-2.24,
0.7499,
0.2348
],
[
0.1952,
0.7451,
-0.1285
],
[
1.5847,
1.2047,
-0.0808
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3619,
0,
0
],
[
0,
4.5149,
0
],
[
0,
0,
3.3753
]
] | {
"object": {
"SMILES": "O=C1CCC2=C1C[C@H](O)CO2",
"gap": 5.586497350765001
},
"node": null
} |
[
[
-2.878,
0.6378,
-0.2049
],
[
-1.7319,
1.6272,
0.0503
],
[
-2.5051,
-0.776,
0.2637
],
[
-0.4116,
1.1417,
-0.572
],
[
-1.1902,
-1.246,
-0.3785
],
[
4.0907,
1.0417,
1.0181
],
[
1.2068,
-0.7672,
-0.9769
],
... | [
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
] | [
[
9.9581,
0,
0
],
[
0,
4.867,
0
],
[
0,
0,
6.3693
]
] | {
"object": {
"SMILES": "O=C1CC2(CCCCC2)CC2=C1C[C@@H](O)CO2",
"gap": 5.39873879392
},
"node": null
} |
[
[
-2.1712,
0.6666,
1.11
],
[
-2.613,
-0.3303,
0.0217
],
[
-0.619,
0.6982,
1.0383
],
[
-1.5449,
-0.1517,
-1.0658
],
[
3.9894,
-0.2768,
1.0441
],
[
0.8436,
0.7778,
-1.0881
],
[
0.3849,
-1.4174,
0.0001
],
[
... | [
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
] | [
[
9.465,
0,
0
],
[
0,
5.2616,
0
],
[
0,
0,
5.083600000000001
]
] | {
"object": {
"SMILES": "O=C1CC2(CCCC2)CC2=C1C[C@H](O)CO2",
"gap": 5.385133101395001
},
"node": null
} |
[
[
0.9458,
0.0488,
-0.0735
],
[
2.953,
-0.2174,
-1.5508
],
[
6.6782,
-0.0807,
1.3419
],
[
2.947,
-1.2378,
0.7669
],
[
3.0774,
1.2475,
0.5151
],
[
6.4592,
2.3989,
1.5011
],
[
7.3287,
1.258,
0.9737
],
[
... | [
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
] | [
[
7.8264000000000005,
0,
0
],
[
0,
5.7588,
0
],
[
0,
0,
4.769
]
] | {
"object": {
"SMILES": "CC1(C)CC(=O)C2=C(C1)OC[C@H](O)C2",
"gap": 5.390575378405
},
"node": null
} |
[
[
-2.4001,
-0.7656,
0.1955
],
[
-2.4741,
0.7007,
-0.2411
],
[
-1.1398,
-1.4381,
-0.3615
],
[
1.3483,
1.5083,
0.3578
],
[
2.4536,
-0.7285,
0.2914
],
[
2.5405,
0.7182,
-0.1922
],
[
0.0687,
0.7342,
0.1269
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.797499999999999,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
3.3872
]
] | {
"object": {
"SMILES": "O=C1CCCC2=C1C[C@H](O)CO2",
"gap": 5.396017655415
},
"node": null
} |
[
[
3.3808,
-0.0819,
-0.1647
],
[
2.9051,
1.2264,
-0.2302
],
[
2.4892,
-1.1651,
-0.0368
],
[
1.5254,
1.5031,
-0.1705
],
[
-2.697,
-1.301,
0.2348
],
[
-2.9857,
1.2117,
0.2944
],
[
-3.5061,
-0.1031,
-0.3044
],
... | [
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
] | [
[
9.0104,
0,
0
],
[
0,
5.5585,
0
],
[
0,
0,
3.4000000000000004
]
] | {
"object": {
"SMILES": "O=C1C2=C(OC[C@@H](O)C2)c2ccccc21",
"gap": 3.844968707565001
},
"node": null
} |
[
[
3.7049,
-1.1212,
1.9505
],
[
1.7573,
3.152,
0.58
],
[
1.123,
5.5673,
1.2348
],
[
2.2302,
4.5275,
1.1062
],
[
2.0269,
2.1677,
1.7242
],
[
2.9709,
1.0304,
1.3436
],
[
2.6796,
3.0131,
2.8384
],
[
1.593... | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.435499999999999,
0,
0
],
[
0,
8.6554,
0
],
[
0,
0,
4.221
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H]1C[C@@H](CO)OC1=O",
"gap": 7.028700758415001
},
"node": null
} |
[
[
1.544,
0.1541,
0.9804
],
[
2.2981,
-1.2817,
-0.9682
],
[
3.0413,
1.1094,
-0.7899
],
[
4.231,
1.7169,
-0.7725
],
[
5.8656,
2.6438,
-2.4091
],
[
2.6839,
-0.1344,
-0.0148
],
[
4.6074,
2.9534,
-1.5635
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0517,
0,
0
],
[
0,
6.5614,
0
],
[
0,
0,
5.1151
]
] | {
"object": {
"SMILES": "CC(C)/C=C/[C@H](N)CO",
"gap": 6.87903814064
},
"node": null
} |
[
[
1.2854,
-1.1245,
-0.045
],
[
4.0596,
1.1203,
0.07
],
[
1.7229,
-2.4944,
0.0397
],
[
2.4508,
-0.3927,
0.0184
],
[
0.9475,
-3.632,
0.0129
],
[
3.5195,
-1.3703,
0.1279
],
[
2.7901,
0.9477,
-0.0096
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
34,
1,
1,
1,
1,
1,
1
] | [
[
6.1103000000000005,
0,
0
],
[
0,
8.229099999999999,
0
],
[
0,
0,
2.2935
]
] | {
"object": {
"SMILES": "C1=c2nc[se]c2=NC1=C1NNNN1",
"gap": 3.904833754675
},
"node": null
} |
[
[
3.5647,
2.5073,
-0.0449
],
[
3.1528,
-1.3603,
-0.0606
],
[
2.148,
2.7822,
0.072
],
[
3.6294,
1.139,
-0.0579
],
[
1.5306,
4.0142,
0.1154
],
[
2.2589,
0.6582,
0.0404
],
[
2.0515,
-0.713,
0.0336
],
[
1... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
34,
1,
1,
1,
1,
1,
1
] | [
[
5.2494,
0,
0
],
[
0,
8.8332,
0
],
[
0,
0,
2.2812
]
] | {
"object": {
"SMILES": "[CH]1N=C2[N]C(=C3NNNN3)C=C2[Se]1",
"gap": 3.8177573225150008
},
"node": null
} |
[
[
2.6046,
1.4806,
0.6234
],
[
7.6575,
0.5206,
-1.1565
],
[
7.8408,
-0.9027,
-0.8307
],
[
6.4045,
0.8952,
-0.831
],
[
6.6991,
-1.3949,
-0.3056
],
[
2.7518,
-0.0499,
0.5682
],
[
5.658,
-0.2955,
-0.2569
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.925999999999999,
0,
0
],
[
0,
4.3739,
0
],
[
0,
0,
4.4026
]
] | {
"object": {
"SMILES": "C[C@H](/N=C(/O)C1C=CC=C1)C(=O)O",
"gap": 5.25723959166
},
"node": null
} |
[
[
1.0552,
-0.0042,
0.5737
],
[
3.0301,
-1.5165,
1.0951
],
[
0.3562,
0.8724,
-0.1763
],
[
4.3719,
-1.14,
1.6917
],
[
3.1007,
-0.0477,
-0.95
],
[
2.5265,
-0.2056,
0.4912
],
[
0.9313,
1.7107,
-1.0494
],
[
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.6693999999999996,
0,
0
],
[
0,
4.365,
0
],
[
0,
0,
3.8617999999999997
]
] | {
"object": {
"SMILES": "O=C1C[C@](C=C(O)O)(C(=O)O)OO1",
"gap": 5.953851048940001
},
"node": null
} |
[
[
1.0508,
0.1187,
0.0056
],
[
-0.2328,
2.7767,
1.8045
],
[
0.4614,
0.5335,
1.38
],
[
-1.6653,
2.412,
1.9376
],
[
2.5766,
0.2564,
-0.1261
],
[
-0.9888,
0.0774,
1.5284
],
[
-1.4373,
-1.1128,
1.4628
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1137999999999995,
0,
0
],
[
0,
5.6228,
0
],
[
0,
0,
3.0278
]
] | {
"object": {
"SMILES": "N=C1NC(=S)C=N[C@@H]1CC(=O)O",
"gap": 3.5265955024800006
},
"node": null
} |
[
[
1.4441,
-0.193,
0.8552
],
[
6.3053,
-1.4179,
-2.5867
],
[
5.1067,
-2.1424,
-1.9028
],
[
5.9246,
0.0868,
-2.5777
],
[
4.0869,
1.3536,
-1.4364
],
[
4.1892,
1.5413,
1.0754
],
[
3.2754,
1.2597,
-0.1349
],
[... | [
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
] | [
[
6.6316,
0,
0
],
[
0,
5.5474,
0
],
[
0,
0,
6.1538
]
] | {
"object": {
"SMILES": "CN1C(=O)[C@@H]2CCCN2C[C@@H]1CO",
"gap": 6.69944299931
},
"node": null
} |
[
[
-2.2707,
0.7806,
0.1527
],
[
-2.3332,
-0.6833,
-0.1843
],
[
-0.0541,
-0.7549,
0.0636
],
[
0.0033,
0.7334,
0.0966
],
[
1.2582,
-1.4773,
0.3042
],
[
2.3236,
0.714,
-0.2856
],
[
-1.1879,
1.459,
0.273
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1
] | [
[
6.702999999999999,
0,
0
],
[
0,
3.9063,
0
],
[
0,
0,
2.7304
]
] | {
"object": {
"SMILES": "O=C1[CH]N=C2[N]C(=O)N[C@@H](O)C2=N1",
"gap": 2.90073364633
},
"node": null
} |
[
[
1.5883,
-1.0012,
0.3981
],
[
5.2822,
-0.9258,
3.8882
],
[
2.9067,
-0.2787,
0.0611
],
[
4.571,
-0.7839,
2.5431
],
[
3.2275,
0.8311,
1.0402
],
[
4.0016,
0.593,
2.2678
],
[
2.9895,
3.0299,
1.6626
],
[
... | [
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
] | [
[
5.3629999999999995,
0,
0
],
[
0,
8.0388,
0
],
[
0,
0,
5.647600000000001
]
] | {
"object": {
"SMILES": "CCC1=C(CC)N=C([N]N)C(=O)[N]1",
"gap": 3.561970303045
},
"node": null
} |
[
[
2.0694,
0.9276,
0.9307
],
[
1.9175,
0.4871,
2.3124
],
[
2.9486,
-5.7683,
-1.2379
],
[
2.984,
-6.3149,
0.1596
],
[
2.5692,
0.0999,
-0.003
],
[
2.1519,
-0.7957,
2.6831
],
[
2.8786,
-4.4552,
-1.5017
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6365,
0,
0
],
[
0,
9.0036,
0
],
[
0,
0,
6.2052
]
] | {
"object": {
"SMILES": "C1=CC2=NC3=CCC=CC3=N[C@H]2C=C1",
"gap": 3.74428658288
},
"node": null
} |
[
[
2.8595,
4.7344,
0.5741
],
[
1.8732,
5.5771,
3.3079
],
[
1.0196,
5.4367,
2.02
],
[
1.5217,
3.1424,
1.8915
],
[
2.3192,
3.2663,
3.1726
],
[
1.9481,
1.9418,
1.0736
],
[
3.0136,
0.9014,
2.842
],
[
3.539... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.817,
0,
0
],
[
0,
6.5647,
0
],
[
0,
0,
4.8358
]
] | {
"object": {
"SMILES": "CN1CCN=C2NC(=N)N=C(O)[C@@H]21",
"gap": 5.341594885315
},
"node": null
} |
[
[
-0.2894,
0.6807,
0.0007
],
[
-0.0417,
-0.7666,
0.003
],
[
-1.7682,
0.7996,
0.0018
],
[
-1.4376,
-1.3934,
0.0029
],
[
1.915,
1.1648,
-0.0011
],
[
2.1936,
-0.3881,
0.0029
],
[
0.5591,
1.6401,
-0.0004
],
[... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1
] | [
[
5.7331,
0,
0
],
[
0,
5.24,
0
],
[
0,
0,
0.0115
]
] | {
"object": {
"SMILES": "O=c1nc(O)c2nc(=O)c(=O)nc1-2",
"gap": 2.4054864384200005
},
"node": null
} |
[
[
0.7099,
1.3545,
0.0104
],
[
1.5297,
0.0746,
-0.094
],
[
-1.2871,
0.1674,
-0.0502
],
[
-0.4828,
-0.9982,
-0.574
],
[
-2.5543,
0.3354,
-0.8823
],
[
-2.6396,
-1.9152,
-1.3772
],
[
-3.3642,
-2.9148,
-1.7014
]... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7316,
0,
0
],
[
0,
6.0789,
0
],
[
0,
0,
3.4516
]
] | {
"object": {
"SMILES": "N=C1N=C(O)[C@@H]2N=C[C@@H](O)N=C2N1",
"gap": 5.26268186867
},
"node": null
} |
[
[
2.3663,
-0.7044,
-0.4428
],
[
2.4223,
0.713,
0.1468
],
[
0.0777,
0.74,
-0.0639
],
[
-0.0259,
-0.7367,
0.0039
],
[
-1.2177,
1.4427,
-0.2099
],
[
-2.38,
-0.6051,
0.0077
],
[
-3.2811,
-1.225,
-0.9602
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.608499999999999,
0,
0
],
[
0,
5.3893,
0
],
[
0,
0,
3.1054
]
] | {
"object": {
"SMILES": "N[C@@H]1N=C(O)C2=N[C@H](O)CNC2=N1",
"gap": 4.100755727035001
},
"node": null
} |
[
[
8.399,
1.4715,
-1.0651
],
[
3.5816,
-3.3407,
2.6006
],
[
5.9131,
1.1896,
-0.5693
],
[
7.2561,
0.4875,
-0.8192
],
[
4.6014,
-2.4289,
1.9859
],
[
6.5986,
-0.9755,
0.8656
],
[
5.1679,
-0.6994,
0.574
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7479,
0,
0
],
[
0,
6.5098,
0
],
[
0,
0,
5.6269
]
] | {
"object": {
"SMILES": "CC1=NC2=NC[C@@H](C)[N][C]2C(O)=N1",
"gap": 3.393259715735
},
"node": null
} |
[
[
0.6851,
-4.1226,
0.1344
],
[
3.6979,
-4.6041,
-0.5634
],
[
8.8607,
-4.8391,
3.2867
],
[
1.8289,
-3.1321,
0.3805
],
[
4.2318,
-2.6849,
1.0256
],
[
5.5387,
-3.768,
2.9334
],
[
3.2027,
-3.7853,
0.6373
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.053099999999999,
0,
0
],
[
0,
3.3891,
0
],
[
0,
0,
5.7621
]
] | {
"object": {
"SMILES": "C=C1N=CC(C[C@H](C)CC)=NC1=O",
"gap": 3.3769328847049995
},
"node": null
} |
[
[
1.2997,
0.8899,
-0.3224
],
[
2.1061,
-0.1392,
-0.0604
],
[
2.9944,
-0.82,
-1.066
],
[
4.4866,
-0.7084,
-0.699
],
[
5.3845,
-1.4503,
-1.7187
],
[
9.4106,
-1.2379,
-0.4509
],
[
6.8386,
-1.3293,
-1.3733
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7715,
0,
0
],
[
0,
4.3995999999999995,
0
],
[
0,
0,
3.6734
]
] | {
"object": {
"SMILES": "C=CCCCC1=NC(=O)C=NC1=O",
"gap": 2.8844068153
},
"node": null
} |
[
[
0.9234,
-0.0631,
0.1199
],
[
3.0181,
1.1254,
-0.6203
],
[
2.4669,
-0.0959,
0.0801
],
[
3.6624,
-1.3178,
-1.5217
],
[
4.1329,
-0.0959,
-2.1947
],
[
4.1202,
-2.5841,
-2.1373
],
[
5.2415,
-1.4099,
-3.7667
],... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.651,
0,
0
],
[
0,
5.7987,
0
],
[
0,
0,
6.2379
]
] | {
"object": {
"SMILES": "C[C@@H]1[CH]N=c2nc([NH])nc(O)c2=N1",
"gap": 3.621835350155
},
"node": null
} |
[
[
5.3602,
-3.3977,
3.5477
],
[
4.342,
-3.9599,
4.5337
],
[
3.4454,
-2.9882,
2.1686
],
[
2.7946,
-2.1081,
1.1004
],
[
2.5399,
-3.0573,
3.3909
],
[
0.7871,
-3.1786,
1.7214
],
[
3.6346,
-2.1286,
-0.0975
],
[... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8701,
0,
0
],
[
0,
3.6291999999999995,
0
],
[
0,
0,
6.305899999999999
]
] | {
"object": {
"SMILES": "N[C@H]1N=C(O)N[C@H]2N=C(O)CN[C@@H]21",
"gap": 6.440934841335
},
"node": null
} |
[
[
1.6151,
0.1697,
-1.4022
],
[
2.524,
0.2498,
-0.1718
],
[
5.1672,
-2.3418,
0.3373
],
[
4.5037,
-1.0089,
0.1638
],
[
6.9833,
-1.3344,
1.3228
],
[
6.5061,
-0.0897,
0.5872
],
[
8.7141,
-0.1366,
0.7701
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.625300000000001,
0,
0
],
[
0,
4.678100000000001,
0
],
[
0,
0,
4.7047
]
] | {
"object": {
"SMILES": "CC[N]C1=N[C]2NC(O)=N[C@@H]2[N][CH]1",
"gap": 4.781040353285
},
"node": null
} |
[
[
-1.6143,
1.5564,
-1.1615
],
[
-0.4666,
1.8544,
-0.5338
],
[
-3.5612,
-0.1648,
0.1921
],
[
2.1006,
-0.8903,
0.5459
],
[
-1.4316,
-0.8072,
-0.5874
],
[
-0.0114,
-0.4914,
-0.1685
],
[
-2.3518,
-0.8954,
0.5903
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.411300000000001,
0,
0
],
[
0,
4.742,
0
],
[
0,
0,
3.2757
]
] | {
"object": {
"SMILES": "C1=CN2NCN[C@@H]2C2=NCSN12",
"gap": 4.1089191425500005
},
"node": null
} |
[
[
1.0914,
0.0551,
-0.0236
],
[
2.9113,
-1.3905,
0.994
],
[
2.5899,
-0.1029,
0.2216
],
[
4.9208,
-0.3869,
1.674
],
[
4.3943,
0.9811,
1.4645
],
[
6.315,
-0.4421,
2.1724
],
[
6.3926,
1.917,
2.299
],
[
7.... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.68,
0,
0
],
[
0,
5.0982,
0
],
[
0,
0,
4.072900000000001
]
] | {
"object": {
"SMILES": "C[C@@H]1CN=C2C(O)=N[C@@H](N)N=C2N1",
"gap": 4.225928098265
},
"node": null
} |
[
[
1.5591,
-0.5235,
1.5846
],
[
0.5439,
-1.3944,
1.4301
],
[
1.8172,
0.516,
0.5978
],
[
-0.347,
-1.3523,
0.2634
],
[
0.9498,
0.5532,
-0.622
],
[
2.9547,
2.3742,
-0.185
],
[
2.1566,
2.2907,
-1.5162
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1
] | [
[
5.181,
0,
0
],
[
0,
6.0939,
0
],
[
0,
0,
4.8794
]
] | {
"object": {
"SMILES": "N=c1ccc2c([nH]1)[N]C(=O)C(=O)[N]2",
"gap": 2.598687272275
},
"node": null
} |
[
[
0.4029,
0.8136,
-0.3634
],
[
3.0262,
2.0996,
0.8257
],
[
5.5162,
-2.687,
-1.8756
],
[
1.7473,
0.1113,
-0.1557
],
[
2.9676,
1.0475,
-0.2862
],
[
2.9788,
-1.4805,
-1.3491
],
[
4.221,
-0.8543,
-0.8129
],
[... | [
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
] | [
[
6.588,
0,
0
],
[
0,
6.7188,
0
],
[
0,
0,
5.1021
]
] | {
"object": {
"SMILES": "C[C@H]1N=C2NCN=C(O)C2=N[C@@H]1C",
"gap": 4.291235422385
},
"node": null
} |
[
[
2.4348,
0.6026,
0.0125
],
[
2.2427,
-0.741,
0.0161
],
[
1.2849,
1.4949,
0.0118
],
[
-0.0766,
0.7855,
0.0123
],
[
-2.3578,
-0.6716,
0.0152
],
[
-0.0829,
-0.7131,
0.0161
],
[
-2.372,
0.8454,
0.0106
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1
] | [
[
7.8153,
0,
0
],
[
0,
4.9539,
0
],
[
0,
0,
0.0138
]
] | {
"object": {
"SMILES": "NC1=NC2=NC=CC(=O)C2=NC1=O",
"gap": 2.326573421775
},
"node": null
} |
[
[
0.9689,
0.0736,
-0.1689
],
[
7.2086,
2.7903,
1.3076
],
[
2.7975,
-1.3645,
0.8448
],
[
2.466,
-0.066,
0.0948
],
[
6.2549,
1.9542,
2.1807
],
[
4.7875,
-0.3443,
1.5569
],
[
4.2449,
1.0179,
1.3661
],
[
... | [
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
] | [
[
7.7972,
0,
0
],
[
0,
6.0573,
0
],
[
0,
0,
4.0484
]
] | {
"object": {
"SMILES": "C[C@@H]1N=C(O)C2=NC[C@@H](C)NC2=N1",
"gap": 4.356542746505
},
"node": null
} |
[
[
1.1212,
0.2984,
0.0506
],
[
2.2975,
-2.4874,
-0.8063
],
[
5.0329,
-3.437,
0.8261
],
[
2.5798,
-0.0711,
0.0113
],
[
3.0804,
-1.2685,
-0.3981
],
[
5.4129,
-2.148,
0.1751
],
[
5.2027,
-0.0967,
-0.7705
],
[... | [
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
] | [
[
6.702400000000001,
0,
0
],
[
0,
5.8886,
0
],
[
0,
0,
3.3788
]
] | {
"object": {
"SMILES": "C[C]1[N]N[C@@H]2C(O)=NC(C)=C(C)N12",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
2.4663,
5.5964,
0.3892
],
[
2.1174,
0.0285,
-0.7292
],
[
-0.9106,
3.9045,
0.3066
],
[
0.7951,
-0.4156,
-0.1155
],
[
1.1175,
2.2038,
-0.7154
],
[
1.3191,
3.7389,
-0.7322
],
[
0.1175,
1.7615,
0.3629
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.090400000000001,
0,
0
],
[
0,
8.385,
0
],
[
0,
0,
3.1623
]
] | {
"object": {
"SMILES": "CN[C@@H]1NCN[C@H]2N=C(O)CN[C@H]12",
"gap": 6.394675486750001
},
"node": null
} |
[
[
0.804,
-0.1064,
0.1392
],
[
2.8634,
1.2449,
0.1235
],
[
2.1532,
-0.0397,
0.0841
],
[
4.1918,
-1.0661,
-0.0575
],
[
4.8965,
0.2181,
-0.0165
],
[
5.0537,
-2.2563,
-0.1579
],
[
6.9229,
-0.9146,
-0.1656
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1
] | [
[
8.2738,
0,
0
],
[
0,
5.590199999999999,
0
],
[
0,
0,
0.4352
]
] | {
"object": {
"SMILES": "[CH2]c1cnc2nc([NH])nc(O)c2n1",
"gap": 3.126588142245
},
"node": null
} |
[
[
9.0591,
4.0672,
-2.7749
],
[
6.2607,
-1.1745,
-0.6455
],
[
7.2413,
-1.549,
-1.6121
],
[
6.1294,
0.0912,
-0.1282
],
[
8.5249,
2.949,
-1.9296
],
[
8.1672,
-0.6291,
-2.0308
],
[
7.0177,
1.1277,
-0.5412
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.365799999999999,
0,
0
],
[
0,
7.3029,
0
],
[
0,
0,
4.119
]
] | {
"object": {
"SMILES": "CC1=N[C@@H]2C(N)=CC=CC2=NC1=O",
"gap": 3.30346214507
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.