position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.2848,
-0.2388,
0.1773
],
[
-1.2463,
0.2211,
0.0975
],
[
1.461,
-0.2985,
1.6116
],
[
0.8188,
1.1096,
-0.2747
],
[
0.4,
-1.3247,
-0.2823
],
[
-0.4135,
1.3251,
-0.3198
],
[
-0.8313,
-1.0731,
-0.2956
],
[... | [
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1
] | [
[
4.8434,
0,
0
],
[
0,
2.6498,
0
],
[
0,
0,
2.4215999999999998
]
] | {
"object": {
"SMILES": "NC1N=NC(=S)N=N1",
"gap": 2.1034400643650004
},
"node": null
} |
[
[
1.114,
0.1289,
0.0031
],
[
2.6011,
-0.0573,
-0.0124
],
[
3.1497,
-1.4175,
-0.2954
],
[
5.3409,
-0.2237,
-0.5498
],
[
6.4477,
-2.0631,
-0.1109
],
[
6.5946,
-0.79,
-0.0736
],
[
3.3791,
0.9053,
0.361
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8554,
0,
0
],
[
0,
4.8192,
0
],
[
0,
0,
2.377
]
] | {
"object": {
"SMILES": "CC1=NN[C@H]2[N][C](S)NN2C1=O",
"gap": 4.949750940595
},
"node": null
} |
[
[
1.0555,
0.1892,
0.0577
],
[
2.5428,
0.0053,
0.0869
],
[
3.1014,
-1.3504,
-0.2076
],
[
5.2896,
-0.1315,
-0.3906
],
[
6.4024,
-1.9641,
0.0078
],
[
6.545,
-0.6912,
0.0672
],
[
3.3059,
0.9602,
0.5077
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.521299999999999,
0,
0
],
[
0,
4.8054,
0
],
[
0,
0,
2.0919
]
] | {
"object": {
"SMILES": "CC1=NN[C@H]2N=C(O)NN2C1=O",
"gap": 4.96335663312
},
"node": null
} |
[
[
1.0441,
1.2039,
-1.0019
],
[
5.1462,
-2.9956,
1.1296
],
[
1.8764,
0.3542,
-0.3758
],
[
4.3724,
-3.5644,
-0.0374
],
[
2.216,
-0.9629,
-0.9903
],
[
3.6821,
-1.181,
0.9675
],
[
4.5884,
-1.7652,
1.6525
],
[... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
5.5696,
0,
0
],
[
0,
7.3321000000000005,
0
],
[
0,
0,
3.9741999999999997
]
] | {
"object": {
"SMILES": "C=c1nnc2n(c1=O)N=C(O)CN=2",
"gap": 3.55924916454
},
"node": null
} |
[
[
1.0089,
0.0567,
0.3024
],
[
10.6723,
-0.0491,
0.9681
],
[
8.6983,
1.027,
0.2642
],
[
2.4751,
-0.0077,
-0.0014
],
[
7.4495,
1.0449,
-0.251
],
[
6.607,
2.2387,
-0.2049
],
[
3.2448,
1.2347,
0.1877
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.764700000000001,
0,
0
],
[
0,
4.6669,
0
],
[
0,
0,
3.1006
]
] | {
"object": {
"SMILES": "CO/C=C1\\Sc2nnc(C)c(=O)n2N=C1O",
"gap": 4.35926388501
},
"node": null
} |
[
[
2.8244,
-2.3528,
2.5385
],
[
3.1714,
-2.5495,
1.0706
],
[
5.1968,
4.736,
-0.741
],
[
5.5551,
5.0623,
0.7142
],
[
6.0009,
3.5197,
-1.2274
],
[
5.2137,
3.8818,
1.6357
],
[
5.8795,
1.0529,
-0.7237
],
[
... | [
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
] | [
[
5.1888000000000005,
0,
0
],
[
0,
9.5602,
0
],
[
0,
0,
5.4226
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H]1C=C2CCCCC2=NC1=O",
"gap": 4.48443625624
},
"node": null
} |
[
[
3.3351,
3.7668,
-2.0576
],
[
3.7086,
2.4176,
-2.6516
],
[
4.7786,
-2.9276,
3.205
],
[
5.2064,
-1.4415,
3.3217
],
[
5.4766,
-3.4359,
1.9238
],
[
5.3289,
0.1901,
1.3022
],
[
5.3829,
-1.0127,
1.8837
],
[
... | [
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
] | [
[
3.8928999999999996,
0,
0
],
[
0,
8.6724,
0
],
[
0,
0,
7.7392
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H]1C=C2CCCC2=NC1=O",
"gap": 4.383754131555001
},
"node": null
} |
[
[
0.9072,
0.8228,
1.963
],
[
4.9971,
1.8279,
1.9807
],
[
3.0406,
0.5176,
1.0089
],
[
4.3378,
1.2725,
0.699
],
[
5.9371,
0.8124,
2.5979
],
[
5.879,
-0.644,
0.7564
],
[
8.0076,
-0.1596,
-0.1783
],
[
5.2... | [
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
] | [
[
8.471599999999999,
0,
0
],
[
0,
4.194599999999999,
0
],
[
0,
0,
5.034199999999999
]
] | {
"object": {
"SMILES": "COC[C@H]1CC(O)=N[C@H](NN)N1",
"gap": 5.907591694355
},
"node": null
} |
[
[
-2.0197,
-0.6162,
-1.1243
],
[
-2.033,
0.7303,
-0.6508
],
[
-0.8574,
-1.3533,
-1.1966
],
[
-0.8838,
1.3698,
-0.239
],
[
4.4843,
1.0693,
-0.1489
],
[
0.3315,
-0.7156,
-0.7752
],
[
0.3184,
0.6291,
-0.3028
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7008,
0,
0
],
[
0,
4.770300000000001,
0
],
[
0,
0,
3.6506
]
] | {
"object": {
"SMILES": "O[C@@H]1C[C@@H](n2nc3ccccc3n2)NN1",
"gap": 4.590560657935
},
"node": null
} |
[
[
-0.8321,
-1.638,
-0.2941
],
[
0.3337,
-1.8381,
0.3365
],
[
-1.3514,
-0.3838,
-0.967
],
[
1.5334,
-0.942,
0.5597
],
[
-1.6897,
0.7598,
0.029
],
[
1.6474,
0.3536,
-0.2626
],
[
2.0896,
4.5662,
1.6839
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6848,
0,
0
],
[
0,
8.4368,
0
],
[
0,
0,
5.5613
]
] | {
"object": {
"SMILES": "O/N=C1/CCC=CCC[C@@H]1n1ccnc1",
"gap": 5.597381904784999
},
"node": null
} |
[
[
-0.7676,
-1.6581,
-0.2582
],
[
0.4104,
-1.7955,
0.3666
],
[
-1.3269,
-0.4471,
-0.9766
],
[
1.585,
-0.8564,
0.5312
],
[
2.0466,
4.4825,
1.9069
],
[
-1.6906,
0.7253,
-0.0245
],
[
1.6406,
0.4196,
-0.3239
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5372,
0,
0
],
[
0,
8.2394,
0
],
[
0,
0,
5.5485999999999995
]
] | {
"object": {
"SMILES": "O/N=C1/CCC=CCC[C@@H]1n1cccn1",
"gap": 6.293993362065001
},
"node": null
} |
[
[
0.4595,
-1.2682,
4.4381
],
[
5.7803,
-0.5955,
-1.2882
],
[
6.1118,
0.7423,
-0.607
],
[
1.1651,
-1.8887,
3.3964
],
[
0.533,
0.1214,
4.6072
],
[
4.6609,
-1.1715,
-0.4108
],
[
4.7274,
1.2714,
-0.1869
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.872999999999999,
0,
0
],
[
0,
6.0906,
0
],
[
0,
0,
7.7275
]
] | {
"object": {
"SMILES": "O=C(O)[C@@H]1CCCN1c1nc2ncccc2o1",
"gap": 5.238191622124999
},
"node": null
} |
[
[
1.0514,
-2.1896,
0.308
],
[
2.5567,
-2.2475,
0.5902
],
[
6.4652,
-2.1277,
2.4427
],
[
3.0503,
-1.0057,
1.3396
],
[
4.9578,
-1.9131,
2.5888
],
[
7.136,
1.5687,
2.2296
],
[
8.8254,
1.8769,
3.9528
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3309,
0,
0
],
[
0,
5.6859,
0
],
[
0,
0,
5.4296999999999995
]
] | {
"object": {
"SMILES": "CCCN1CCC2=NC(=S)[C@H](C#N)C=C2C1",
"gap": 3.093934480185
},
"node": null
} |
[
[
0.6233,
0.281,
0.6167
],
[
2.5132,
-1.4296,
0.7123
],
[
1.8759,
-0.2661,
-0.0821
],
[
4.025,
-1.5595,
0.4354
],
[
4.7222,
-0.2691,
0.974
],
[
4.2982,
-1.8621,
-1.0386
],
[
6.0816,
0.1425,
0.3898
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1981,
0,
0
],
[
0,
5.1296,
0
],
[
0,
0,
3.7358
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](C(F)F)[C@H]2C(O)=NS[C@H]2N1",
"gap": 5.885822586315
},
"node": null
} |
[
[
3.3774,
0.6853,
-3.2666
],
[
8.6929,
4.1163,
-7.82
],
[
3.1584,
1.8395,
-2.641
],
[
8.4711,
2.65,
-7.4819
],
[
4.0687,
3.0468,
-2.6609
],
[
8.8351,
1.9452,
-3.4531
],
[
7.5615,
2.3455,
-3.9317
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.610900000000001,
0,
0
],
[
0,
4.8626,
0
],
[
0,
0,
7.6114999999999995
]
] | {
"object": {
"SMILES": "C=CCN/C(S)=C(/C#N)C(=O)OCC",
"gap": 5.02866395724
},
"node": null
} |
[
[
2.2073,
1.4265,
-1.1158
],
[
1.2367,
-2.7036,
-1.3795
],
[
2.2508,
0.1559,
-0.2573
],
[
2.2625,
-1.707,
-1.9276
],
[
5.1747,
-1.1495,
0.0972
],
[
6.6872,
-1.0518,
0.21
],
[
4.3645,
-0.8479,
-0.97
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2355,
0,
0
],
[
0,
5.6691,
0
],
[
0,
0,
5.1807
]
] | {
"object": {
"SMILES": "CCN(CC)/C([N][O])=C1\\NON[C@@H]1N",
"gap": 3.1646840813150003
},
"node": null
} |
[
[
3.5376,
-0.2273,
-1.3258
],
[
1.638,
-1.4652,
-0.1811
],
[
2.921,
1.9719,
2.8736
],
[
4.3183,
0.0251,
3.0387
],
[
2.4616,
1.5318,
1.632
],
[
3.8569,
-0.4116,
1.7986
],
[
4.3612,
1.6986,
4.9426
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3961,
0,
0
],
[
0,
7.978999999999999,
0
],
[
0,
0,
8.205400000000001
]
] | {
"object": {
"SMILES": "CC(C)c1ccc(C[C@H]2N=NC(S)=N2)cc1",
"gap": 4.25041834481
},
"node": null
} |
[
[
0.3704,
0.5181,
-0.0592
],
[
4.1141,
-2.8475,
0.1777
],
[
2.7963,
1.2481,
-0.2147
],
[
4.159,
0.956,
-0.2204
],
[
2.3238,
-1.0874,
0.0377
],
[
6.1157,
-0.6216,
-0.1138
],
[
1.8529,
0.2259,
-0.0837
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.9054,
0,
0
],
[
0,
5.7788,
0
],
[
0,
0,
3.7681000000000004
]
] | {
"object": {
"SMILES": "Cc1ccc(C[C@H]2N=NC(S)=N2)c(C)c1",
"gap": 4.119803696570001
},
"node": null
} |
[
[
0.9884,
0.0798,
0.1142
],
[
6.8118,
0.0194,
-0.5917
],
[
3.2301,
1.2496,
-0.1201
],
[
4.6152,
1.215,
-0.2807
],
[
3.183,
-1.1419,
-0.1954
],
[
5.2534,
-2.5401,
-0.4814
],
[
2.4879,
0.0668,
-0.073
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0362,
0,
0
],
[
0,
9.0944,
0
],
[
0,
0,
3.5437
]
] | {
"object": {
"SMILES": "Cc1ccc(C)c(C[C@H]2N=NC(S)=N2)c1",
"gap": 4.095313450025
},
"node": null
} |
[
[
0.4052,
0.1454,
0.203
],
[
2.1088,
2.5704,
0.1266
],
[
2.5152,
-1.2163,
-0.0439
],
[
3.8965,
-1.3476,
-0.1795
],
[
4.0998,
1.0442,
-0.1185
],
[
6.2109,
-0.3305,
-0.3723
],
[
1.9045,
0.0377,
0.0566
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8589,
0,
0
],
[
0,
5.680999999999999,
0
],
[
0,
0,
6.195200000000001
]
] | {
"object": {
"SMILES": "Cc1ccc(C[C@H]2N=NC(S)=N2)cc1C",
"gap": 4.136130527600001
},
"node": null
} |
[
[
0.9439,
0.6688,
0.2944
],
[
2.3227,
0.0973,
-0.0822
],
[
2.6049,
-2.2891,
0.7428
],
[
3.523,
-0.5108,
2.0676
],
[
3.0441,
-3.2194,
1.6841
],
[
3.9628,
-1.4378,
3.0104
],
[
4.2191,
-3.8121,
3.8531
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4903,
0,
0
],
[
0,
6.4948,
0
],
[
0,
0,
5.9269
]
] | {
"object": {
"SMILES": "CCc1ccc(C[C@H]2N=NC(S)=N2)cc1",
"gap": 4.25586062182
},
"node": null
} |
[
[
0.7494,
-0.1594,
0.0622
],
[
2.2659,
0.0969,
0.0981
],
[
3.8342,
1.1519,
1.5949
],
[
3.8207,
-0.142,
2.4135
],
[
3.0406,
-1.1585,
0.5451
],
[
2.538,
1.2689,
0.9636
],
[
3.7718,
-1.3109,
1.5752
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5924000000000005,
0,
0
],
[
0,
4.5105,
0
],
[
0,
0,
4.5863000000000005
]
] | {
"object": {
"SMILES": "C[C@H]1N[C@H]2NON[C@@H]2N=C1O",
"gap": 5.877659170800001
},
"node": null
} |
[
[
4.2216,
4.0696,
2.3462
],
[
2.1925,
-2.7546,
0.6791
],
[
1.297,
-1.627,
-1.4218
],
[
4.625,
3.9931,
0.8814
],
[
6.7257,
0.5543,
0.0975
],
[
2.5445,
-2.0365,
-0.6322
],
[
5.3112,
0.483,
0.0312
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2142,
0,
0
],
[
0,
8.7217,
0
],
[
0,
0,
5.359999999999999
]
] | {
"object": {
"SMILES": "CCOC(=O)/C(C#N)=C(/S)NC(C)C",
"gap": 5.025942818735
},
"node": null
} |
[
[
1.6801,
1.7786,
1.8958
],
[
6.8397,
-2.9449,
-0.8258
],
[
6.3794,
3.5123,
-1.9797
],
[
2.8905,
1.0941,
1.2631
],
[
6.541,
-2.4,
0.5631
],
[
7.1401,
1.6161,
0.3424
],
[
5.791,
1.1816,
0.205
],
[
4.78... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3275,
0,
0
],
[
0,
8.4565,
0
],
[
0,
0,
5.234
]
] | {
"object": {
"SMILES": "CCN[C](SC)[C](C#N)C(=O)OCC",
"gap": 4.8300208463750005
},
"node": null
} |
[
[
1.6223,
-3.0732,
0.6238
],
[
5.5572,
2.7625,
2.8004
],
[
1.9717,
-2.21,
-0.5933
],
[
5.6672,
2.8588,
1.2862
],
[
6.7075,
-0.7532,
-0.3694
],
[
5.3274,
-0.5048,
-0.1592
],
[
4.3746,
-1.4824,
-0.5092
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.045400000000001,
0,
0
],
[
0,
7.4981,
0
],
[
0,
0,
4.6819
]
] | {
"object": {
"SMILES": "CCN/C(S)=C(/C#N)C(=O)OCC",
"gap": 5.025942818735
},
"node": null
} |
[
[
3.6901,
3.6846,
-2.6544
],
[
2.959,
-1.308,
2.2228
],
[
4.1584,
2.3095,
-3.1061
],
[
6.7026,
0.6227,
-0.3484
],
[
5.3108,
0.4198,
-0.1703
],
[
4.8461,
-0.3345,
0.9245
],
[
4.3708,
0.9995,
-1.1244
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9845,
0,
0
],
[
0,
6.6692,
0
],
[
0,
0,
7.1775
]
] | {
"object": {
"SMILES": "CCOC(=O)/C(C#N)=C(/S)NC",
"gap": 5.01233712621
},
"node": null
} |
[
[
0.9464,
-0.2142,
1.0292
],
[
1.1698,
0.4054,
2.4161
],
[
2.1352,
0.0528,
0.0756
],
[
1.2573,
1.9405,
2.2944
],
[
4.3937,
3.6682,
-2.1493
],
[
2.9422,
1.3435,
0.4863
],
[
3.5679,
3.1379,
-1.0989
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6059,
0,
0
],
[
0,
6.6891,
0
],
[
0,
0,
6.1577
]
] | {
"object": {
"SMILES": "N#CC1=C(C(F)F)[C@@H]2CCCCC2=NC1=S",
"gap": 3.0313482945700003
},
"node": null
} |
[
[
2.4378,
0.4066,
0.5819
],
[
1.6253,
-0.9048,
0.5497
],
[
1.3839,
1.5064,
0.8383
],
[
-3.3526,
-1.4306,
0.1858
],
[
0.331,
-0.4834,
-0.1983
],
[
-2.1105,
-0.7228,
0.062
],
[
0.0894,
0.9127,
0.3315
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5984,
0,
0
],
[
0,
5.9777000000000005,
0
],
[
0,
0,
3.1802
]
] | {
"object": {
"SMILES": "N#CC1=C(C(F)F)[C@@H]2CCCC2=NC1=S",
"gap": 3.1184247267300007
},
"node": null
} |
[
[
1.3186,
-0.1224,
-1.68
],
[
3.0554,
1.0974,
-0.2553
],
[
6.0302,
-0.0036,
-1.1515
],
[
2.5666,
-0.1596,
-0.8502
],
[
4.3228,
1.1715,
0.1718
],
[
5.2107,
-0.0629,
0.0721
],
[
4.9264,
2.4206,
0.7413
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1
] | [
[
6.1932,
0,
0
],
[
0,
5.9213000000000005,
0
],
[
0,
0,
4.5268999999999995
]
] | {
"object": {
"SMILES": "CC1=NC(=S)[C@@H](C#N)C(C(F)F)=C1",
"gap": 3.0857710646700003
},
"node": null
} |
[
[
-1.4218,
-0.1216,
-0.5431
],
[
-1.618,
-4.766,
-0.096
],
[
-0.9052,
1.1697,
-0.5546
],
[
-0.5818,
-3.8083,
0.0551
],
[
0.7573,
-0.9892,
0.055
],
[
-4.1095,
-4.4291,
-0.7576
],
[
-0.5986,
-1.2205,
-0.2377
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9557,
0,
0
],
[
0,
9.3453,
0
],
[
0,
0,
1.4493
]
] | {
"object": {
"SMILES": "O/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1",
"gap": 3.961977663280001
},
"node": null
} |
[
[
0.9558,
-0.2174,
0.1733
],
[
3.2393,
-1.2924,
-0.0685
],
[
4.6227,
-1.2442,
-0.2011
],
[
8.9226,
0.548,
-0.5784
],
[
7.6293,
1.1149,
-0.4408
],
[
4.522,
1.1655,
-0.1437
],
[
9.6386,
-1.948,
-0.7033
],
[... | [
6,
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
] | [
[
12.0432,
0,
0
],
[
0,
5.6132,
0
],
[
0,
0,
2.0976999999999997
]
] | {
"object": {
"SMILES": "Cc1ccc(-c2ccc(/C=N/O)o2)cc1Cl",
"gap": 3.942929693745
},
"node": null
} |
[
[
1.0986,
0.1329,
0.014
],
[
2.5777,
-0.0435,
-0.1594
],
[
3.4289,
-1.1844,
0.0766
],
[
4.7925,
-0.753,
-0.2733
],
[
3.2822,
0.9593,
-0.5917
],
[
3.1704,
-2.4169,
0.5199
],
[
5.8545,
-1.314,
-0.2577
],
[
... | [
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1
] | [
[
5.3294,
0,
0
],
[
0,
4.4703,
0
],
[
0,
0,
1.7333
]
] | {
"object": {
"SMILES": "CC1=NOC(=O)[C]1N([O])O",
"gap": 4.024563848895
},
"node": null
} |
[
[
0.9564,
1.6421,
1.3535
],
[
1.8198,
1.1077,
-0.9844
],
[
2.6823,
0.5434,
-1.8679
],
[
5.6479,
-3.4728,
-0.3458
],
[
6.7413,
-4.2648,
-1.0559
],
[
2.9884,
0.2193,
0.9355
],
[
4.9287,
-1.2375,
0.4992
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7891,
0,
0
],
[
0,
8.7792,
0
],
[
0,
0,
5.349600000000001
]
] | {
"object": {
"SMILES": "Cc1ccc2c(c1)[CH][C@@H](CCCl)C(=O)[N]2",
"gap": 3.08577106467
},
"node": null
} |
[
[
3.0444,
1.2207,
-0.7854
],
[
3.0722,
2.4105,
-0.1688
],
[
2.6653,
0.0333,
-0.0132
],
[
2.742,
2.481,
1.3096
],
[
1.8398,
1.3172,
1.7048
],
[
2.1119,
3.7834,
1.7778
],
[
0.5242,
2.6949,
3.0452
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.3812999999999995,
0,
0
],
[
0,
5.884,
0
],
[
0,
0,
6.0257
]
] | {
"object": {
"SMILES": "[NH]C1=NC2=NC=C[CH][C@H]2C(O)=N1",
"gap": 4.008237017865
},
"node": null
} |
[
[
0.6807,
0.6205,
-0.9825
],
[
1.0716,
2.0201,
-1.0565
],
[
9.6294,
2.5276,
0.0987
],
[
1.6098,
-0.3525,
-0.981
],
[
2.3722,
2.4063,
-1.0039
],
[
8.4669,
3.3457,
-0.4787
],
[
9.4284,
1.0382,
-0.1918
],
[
... | [
6,
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
] | [
[
10.958,
0,
0
],
[
0,
6.431699999999999,
0
],
[
0,
0,
3.4488
]
] | {
"object": {
"SMILES": "O=C1CCCC(=O)C1=C1C=C[C@H]2C=CC=CC2=N1",
"gap": 3.262645067495
},
"node": null
} |
[
[
1.6516,
-4.7428,
-2.2473
],
[
3.1695,
-4.7348,
-2.1385
],
[
6.9529,
-1.6616,
4.8639
],
[
6.5272,
-2.898,
4.527
],
[
6.4284,
-0.4916,
4.157
],
[
5.5191,
-3.0537,
3.4869
],
[
4.1272,
-3.1602,
1.0659
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5034,
0,
0
],
[
0,
6.1805,
0
],
[
0,
0,
8.8878
]
] | {
"object": {
"SMILES": "CCOC(=O)C1=C(N)[C@@H]2N=CC=CC2=NC1=O",
"gap": 3.3742117462
},
"node": null
} |
[
[
-2.1467,
-0.7273,
-0.3096
],
[
-0.9012,
-1.4423,
0.245
],
[
-2.2862,
0.7133,
0.2118
],
[
0.2943,
-0.5486,
0.102
],
[
-1.0266,
1.5314,
-0.002
],
[
0.2215,
0.7992,
-0.0307
],
[
2.6118,
-0.0768,
-0.0374
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2754,
0,
0
],
[
0,
6.7264,
0
],
[
0,
0,
2.7077
]
] | {
"object": {
"SMILES": "N=c1[nH]c2c(s1)/C(=N/O)CCC2",
"gap": 4.4082443781
},
"node": null
} |
[
[
-0.4159,
-0.3248,
0.222
],
[
-1.613,
-4.1633,
-3.0292
],
[
-1.7302,
-4.0361,
-1.645
],
[
-0.8492,
-3.2373,
-3.7424
],
[
-1.0927,
-2.9885,
-0.9825
],
[
-0.1953,
-2.2004,
-3.0806
],
[
5.4852,
-0.4711,
-3.6663... | [
6,
6,
6,
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
] | [
[
10.0819,
0,
0
],
[
0,
7.5511,
0
],
[
0,
0,
5.877
]
] | {
"object": {
"SMILES": "C/C(=N/Oc1ccc(N)cc1)c1ccccc1",
"gap": 3.95653538627
},
"node": null
} |
[
[
0.9805,
0.0912,
0.086
],
[
3.0748,
0.1518,
1.4385
],
[
2.8633,
-2.5019,
-0.4293
],
[
2.5996,
-0.7065,
-2.2971
],
[
2.5848,
0.8487,
-2.3329
],
[
4.5846,
0.8483,
-0.9448
],
[
4.5819,
-0.676,
-0.8886
],
[
... | [
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
] | [
[
6.0291999999999994,
0,
0
],
[
0,
6.6025,
0
],
[
0,
0,
5.1503
]
] | {
"object": {
"SMILES": "CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)/C(=N\\O)C2=O",
"gap": 4.767434660759999
},
"node": null
} |
[
[
0.9953,
-0.0171,
0.1194
],
[
3.0844,
0.1327,
1.4676
],
[
2.5921,
-0.7692,
-2.2569
],
[
2.5616,
0.7896,
-2.3078
],
[
3.1682,
-1.0624,
-0.8429
],
[
4.617,
-0.6277,
-0.8865
],
[
4.5781,
0.8732,
-0.9238
],
... | [
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
] | [
[
6.942200000000001,
0,
0
],
[
0,
5.6513,
0
],
[
0,
0,
5.1421
]
] | {
"object": {
"SMILES": "CC1(C)[C@H]2CC[C@]1(C(=O)O)C(=O)/C2=N\\O",
"gap": 4.5415801648450005
},
"node": null
} |
[
[
0.915,
-0.2314,
-0.2237
],
[
8.6794,
1.7632,
-1.0752
],
[
8.817,
0.3732,
-0.8863
],
[
7.429,
2.3513,
-1.232
],
[
7.7092,
-0.4697,
-0.8478
],
[
4.8179,
-1.7916,
-0.9017
],
[
2.8386,
0.5721,
-1.3428
],
[
... | [
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
] | [
[
9.381499999999999,
0,
0
],
[
0,
7.302099999999999,
0
],
[
0,
0,
4.776
]
] | {
"object": {
"SMILES": "COCc1nc2ccccc2n1CC(=N)NO",
"gap": 5.439555871495001
},
"node": null
} |
[
[
4.7246,
3.604,
4.83
],
[
5.7181,
-1.157,
-0.6849
],
[
4.7356,
3.2316,
3.3416
],
[
5.4426,
1.9055,
3.0179
],
[
11.5121,
-0.2531,
3.2357
],
[
11.0779,
1.0179,
3.5986
],
[
10.5826,
-1.1863,
2.7666
],
[
... | [
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
] | [
[
8.860499999999998,
0,
0
],
[
0,
8.4416,
0
],
[
0,
0,
7.072
]
] | {
"object": {
"SMILES": "CCCCOc1ccccc1[C@@H]1C[C@H]1C(C)=O",
"gap": 5.423229040465
},
"node": null
} |
[
[
5.0219,
2.4648,
0.9369
],
[
6.2907,
1.6064,
0.9311
],
[
6.0748,
0.24,
0.2654
],
[
9.8981,
-4.9239,
-0.3801
],
[
10.2792,
-3.6442,
0.0103
],
[
8.5681,
-5.1625,
-0.7369
],
[
9.3443,
-2.6046,
0.0429
],
[
... | [
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
] | [
[
8.0438,
0,
0
],
[
0,
9.5933,
0
],
[
0,
0,
5.019
]
] | {
"object": {
"SMILES": "CCCCOc1ccccc1[C@@H]1C[C@H]1C(=O)O",
"gap": 5.929360802395
},
"node": null
} |
[
[
4.8894,
-0.4019,
0.9814
],
[
2.9709,
-1.9398,
-3.514
],
[
3.8076,
0.6116,
0.5942
],
[
6.7274,
3.993,
-4.0616
],
[
6.1033,
4.5151,
-2.933
],
[
6.7363,
2.609,
-4.2619
],
[
5.4883,
3.6671,
-2.0062
],
[
... | [
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
] | [
[
4.7595,
0,
0
],
[
0,
8.4796,
0
],
[
0,
0,
7.3576999999999995
]
] | {
"object": {
"SMILES": "CCCOc1ccccc1[C@@H]1C[C@H]1C(C)=O",
"gap": 5.404181070930001
},
"node": null
} |
[
[
2.5271,
0.2945,
0.4075
],
[
3.904,
0.2053,
-0.2584
],
[
6.6557,
-4.7024,
2.9063
],
[
7.1484,
-3.4032,
2.8251
],
[
5.4605,
-5.0237,
2.255
],
[
6.4591,
-2.4239,
2.1022
],
[
4.9438,
-0.5257,
0.5825
],
[
... | [
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
] | [
[
6.8592,
0,
0
],
[
0,
7.7011,
0
],
[
0,
0,
6.2075
]
] | {
"object": {
"SMILES": "CCCOc1ccccc1[C@@H]1C[C@H]1C(=O)O",
"gap": 5.711669721995
},
"node": null
} |
[
[
1.9743,
1.6971,
-0.8756
],
[
0.8823,
1.0063,
1.3122
],
[
7.0488,
-4.4538,
1.8896
],
[
7.2234,
1.8236,
0.8719
],
[
6.2625,
2.7856,
0.5796
],
[
6.815,
0.5252,
1.1918
],
[
4.9034,
2.4592,
0.6014
],
[
4... | [
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
] | [
[
8.2817,
0,
0
],
[
0,
9.2752,
0
],
[
0,
0,
5.1215
]
] | {
"object": {
"SMILES": "CC(=O)[C@@H]1C[C@H]1c1ccccc1OC(C)C",
"gap": 5.55656482721
},
"node": null
} |
[
[
2.773,
1.2129,
0.3356
],
[
1.8033,
0.215,
2.4698
],
[
7.591,
-1.8392,
0.9264
],
[
7.2091,
-0.5016,
0.9482
],
[
6.6111,
-2.8311,
1.0185
],
[
5.8604,
-0.1494,
1.0617
],
[
4.2394,
-4.8868,
0.5302
],
[
... | [
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
] | [
[
7.605300000000001,
0,
0
],
[
0,
7.9611,
0
],
[
0,
0,
4.2600999999999996
]
] | {
"object": {
"SMILES": "CC(C)Oc1ccccc1[C@@H]1C[C@H]1C(=O)O",
"gap": 5.885822586315
},
"node": null
} |
[
[
1.3832,
-1.1887,
0.5008
],
[
3.1335,
-2.3621,
-2.1011
],
[
3.529,
3.6665,
-1.4117
],
[
4.203,
3.1866,
-0.1634
],
[
3.574,
-0.7668,
2.6987
],
[
2.8175,
0.5341,
2.6148
],
[
2.5638,
0.5836,
-0.9012
],
[
... | [
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,
1,
1,
1,
1
] | [
[
5.6206,
0,
0
],
[
0,
7.895300000000001,
0
],
[
0,
0,
6.042199999999999
]
] | {
"object": {
"SMILES": "CS[C@](C)(C/C(=N/O)C1CC1)C1CC1",
"gap": 5.83956323173
},
"node": null
} |
[
[
6.9031,
-0.3956,
-1.5327
],
[
1.8922,
-4.4613,
3.136
],
[
1.3457,
-3.7559,
2.0634
],
[
2.6227,
-3.7751,
4.1091
],
[
1.5313,
-2.3747,
1.9669
],
[
2.8035,
-2.3954,
4.0115
],
[
5.1982,
-2.9791,
-1.7204
],
... | [
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
] | [
[
6.8235,
0,
0
],
[
0,
6.6495,
0
],
[
0,
0,
7.9551
]
] | {
"object": {
"SMILES": "C/C(=N/O/C(O)=N\\Cc1ccccc1)C1CC1",
"gap": 6.054533173625
},
"node": null
} |
[
[
3.1611,
-0.278,
-2.2084
],
[
0.2515,
5.6735,
-1.9635
],
[
5.3539,
-1.0829,
0.8175
],
[
5.2375,
0.0887,
1.5646
],
[
4.6809,
-1.188,
-0.4008
],
[
4.4625,
1.1453,
1.0901
],
[
2.7466,
8.3096,
-2.3185
],
[
... | [
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
] | [
[
6.352,
0,
0
],
[
0,
11.3753,
0
],
[
0,
0,
5.4841
]
] | {
"object": {
"SMILES": "C/C(=N\\O/C(O)=N/c1ccccc1C)C1CC1",
"gap": 4.568791549895
},
"node": null
} |
[
[
6.561,
0.9266,
-4.4393
],
[
3.5761,
-5.8036,
-0.7645
],
[
2.2759,
-5.3327,
-0.9606
],
[
4.6151,
-4.8862,
-0.5956
],
[
2.0181,
-3.9636,
-0.9891
],
[
4.3657,
-3.5148,
-0.6339
],
[
7.6799,
-2.0222,
-4.4298
]... | [
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
] | [
[
7.4265,
0,
0
],
[
0,
8.735100000000001,
0
],
[
0,
0,
5.840599999999999
]
] | {
"object": {
"SMILES": "C/C(=N/O/C(O)=N\\c1ccccc1)C1CC1",
"gap": 5.254518453155
},
"node": null
} |
[
[
2.3822,
1.7559,
0.9866
],
[
6.2364,
-0.5412,
2.3319
],
[
3.4204,
3.0139,
-1.7496
],
[
2.2652,
2.1341,
-2.1086
],
[
3.3582,
1.1037,
0.0397
],
[
3.4567,
1.5359,
-1.3753
],
[
5.7029,
-1.4289,
0.1729
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8231,
0,
0
],
[
0,
6.731999999999999,
0
],
[
0,
0,
6.159
]
] | {
"object": {
"SMILES": "C/N=C(/O)O/N=C(/C)C1CC1",
"gap": 6.19875351439
},
"node": null
} |
[
[
5.778,
5.1139,
-0.4517
],
[
4.4172,
0.1039,
-4.1208
],
[
5.7363,
-1.0238,
-2.267
],
[
3.6607,
-2.0955,
-3.1812
],
[
8.3413,
3.5625,
-1.5227
],
[
7.7898,
4.3154,
-2.6914
],
[
5.7616,
3.7623,
-1.1227
],
[... | [
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
] | [
[
6.9352,
0,
0
],
[
0,
8.6356,
0
],
[
0,
0,
5.0934
]
] | {
"object": {
"SMILES": "C/C(=N/O/C(O)=N\\C(C)(C)C)C1CC1",
"gap": 6.049090896615
},
"node": null
} |
[
[
4.9234,
4.026,
0.9916
],
[
4.451,
2.7166,
-1.126
],
[
6.7918,
-2.2231,
3.1296
],
[
3.809,
-4.3113,
3.3406
],
[
3.1525,
-3.3549,
4.2931
],
[
4.3436,
2.7323,
0.4044
],
[
5.3008,
-2.177,
3.3383
],
[
4.... | [
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
] | [
[
4.708399999999999,
0,
0
],
[
0,
10.2562,
0
],
[
0,
0,
6.8104
]
] | {
"object": {
"SMILES": "C/C(=N\\O/C(O)=N/C(C)C)C1CC1",
"gap": 5.597381904785001
},
"node": null
} |
[
[
-1.5366,
0.5009,
0.2343
],
[
-0.9507,
-0.6795,
0.0079
],
[
-0.8486,
1.824,
0.0086
],
[
0.4696,
-0.8257,
-0.4891
],
[
0.4398,
1.66,
-0.8155
],
[
1.7697,
0.6273,
1.1381
],
[
2.6409,
1.8651,
1.3914
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.135,
0,
0
],
[
0,
5.0188999999999995,
0
],
[
0,
0,
8.868
]
] | {
"object": {
"SMILES": "N[C@H]1CC(O)=NC(=O)N1CC[C@H]1CC=CCC1",
"gap": 5.542959134685
},
"node": null
} |
[
[
1.3285,
-0.4576,
-0.6059
],
[
-1.9215,
1.6148,
4.6664
],
[
-1.0271,
0.5683,
4.9004
],
[
-1.4529,
2.7997,
4.1001
],
[
0.3196,
0.7001,
4.562
],
[
-0.1035,
2.9345,
3.7665
],
[
2.9469,
1.4562,
-0.0296
],
[
... | [
6,
6,
6,
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
] | [
[
7.3305,
0,
0
],
[
0,
5.7919,
0
],
[
0,
0,
6.824400000000001
]
] | {
"object": {
"SMILES": "C[C@@H]1CC(=O)[C@H]2[C@H](C1)NN[C@H]2c1ccccc1",
"gap": 5.352479439335
},
"node": null
} |
[
[
1.7212,
-1.4046,
-1.1323
],
[
5.1404,
6.1884,
-2.5969
],
[
5.2103,
6.5249,
-1.098
],
[
5.1635,
4.6481,
-2.6219
],
[
4.3547,
5.4247,
-0.4582
],
[
3.8596,
-2.0102,
-2.3863
],
[
3.2549,
-1.4078,
-1.0947
],
... | [
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
4.9199,
0,
0
],
[
0,
10.3802,
0
],
[
0,
0,
5.2953
]
] | {
"object": {
"SMILES": "C[C@H]1CC(O)=N[C@H](NC(=N)N2CCCC2)N1",
"gap": 5.4722095335550005
},
"node": null
} |
[
[
1.5037,
-0.7844,
-0.2221
],
[
-2.649,
1.0416,
1.1965
],
[
0.7625,
0.5423,
-0.0759
],
[
-1.345,
1.4667,
0.5403
],
[
1.0031,
-1.6447,
-1.3678
],
[
-0.2057,
-1.8193,
-1.758
],
[
1.9932,
-2.3971,
-1.9883
],
... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1134,
0,
0
],
[
0,
5.2621,
0
],
[
0,
0,
5.6087
]
] | {
"object": {
"SMILES": "N=C(CCOCCO)NO",
"gap": 6.397396625255
},
"node": null
} |
[
[
0.9816,
-0.6854,
0.191
],
[
0.5446,
-1.3883,
1.4876
],
[
5.1247,
-2.9776,
-0.0067
],
[
2.4832,
-0.4324,
0.1385
],
[
4.5758,
-1.5695,
0.1626
],
[
-0.9481,
-1.6419,
1.5435
],
[
-1.9049,
-0.7862,
1.4747
],
... | [
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
] | [
[
9.2542,
0,
0
],
[
0,
3.9250000000000003,
0
],
[
0,
0,
3.5968999999999998
]
] | {
"object": {
"SMILES": "N=C(CCCOCCO)NO",
"gap": 6.408281179275
},
"node": null
} |
[
[
-4.8978,
-0.6935,
-0.2171
],
[
-4.1279,
-0.2644,
1.0251
],
[
-2.4242,
-1.2716,
2.3713
],
[
-3.2675,
-2.1724,
3.2696
],
[
-3.2416,
-2.2008,
4.5558
],
[
-4.0121,
-3.1257,
2.6158
],
[
-5.1476,
-2.097,
-0.1968
... | [
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.427099999999999,
0,
0
],
[
0,
4.6624,
0
],
[
0,
0,
6.0702
]
] | {
"object": {
"SMILES": "N=C(COCCO)NO",
"gap": 6.163378713825
},
"node": null
} |
[
[
1.7013,
0.4443,
-1.258
],
[
6.1236,
-5.2163,
-1.0381
],
[
5.357,
-3.3331,
-2.4936
],
[
2.9165,
-0.249,
-0.6194
],
[
-0.4803,
-3.0367,
1.3628
],
[
-0.1154,
-4.2366,
0.7581
],
[
0.4176,
-1.9684,
1.3558
],
... | [
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
] | [
[
8.5868,
0,
0
],
[
0,
7.2361,
0
],
[
0,
0,
6.9565
]
] | {
"object": {
"SMILES": "C=C(C)COc1ccccc1/C(CC)=N\\O",
"gap": 5.55656482721
},
"node": null
} |
[
[
6.5967,
0.6537,
-0.1723
],
[
6.1693,
-4.5263,
-5.5426
],
[
6.3664,
-0.3589,
-1.2561
],
[
7.6223,
-4.3277,
-6.0083
],
[
7.3193,
-1.0723,
-1.8624
],
[
11.7431,
-2.187,
-4.4985
],
[
11.1787,
-0.9347,
-4.2513
... | [
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
] | [
[
7.4946,
0,
0
],
[
0,
8.9011,
0
],
[
0,
0,
7.4728
]
] | {
"object": {
"SMILES": "C/C=C/COc1ccccc1/C(CC)=N/O",
"gap": 5.5511225502
},
"node": null
} |
[
[
2.1422,
2.475,
-0.4365
],
[
4.2627,
-3.5892,
-1.7003
],
[
2.7286,
1.28,
-0.3709
],
[
5.5876,
-3.3278,
-2.4416
],
[
6.1772,
0.592,
-4.6877
],
[
5.4641,
1.6136,
-4.0654
],
[
6.4143,
-0.5922,
-3.9887
],
[
... | [
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
] | [
[
6.7987,
0,
0
],
[
0,
7.8962,
0
],
[
0,
0,
6.7042
]
] | {
"object": {
"SMILES": "C=CCOc1ccccc1/C(CC)=N/O",
"gap": 5.491257503090001
},
"node": null
} |
[
[
4.7523,
0.1775,
-2.4049
],
[
4.3698,
-0.5093,
-1.0831
],
[
0.8267,
-2.123,
-3.8279
],
[
1.12,
-3.4864,
-3.7623
],
[
1.626,
-4.4768,
0.7193
],
[
1.3738,
-1.2524,
-2.8874
],
[
1.9405,
-3.9736,
-2.7468
],
... | [
6,
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,
1,
1
] | [
[
6.8568999999999996,
0,
0
],
[
0,
6.7232,
0
],
[
0,
0,
5.8001000000000005
]
] | {
"object": {
"SMILES": "CC/C(=N/O)c1ccccc1OC/C=C/Cl",
"gap": 5.8776591708
},
"node": null
} |
[
[
3.0721,
-0.6327,
-1.182
],
[
1.9403,
-2.08,
4.8556
],
[
2.0832,
0.2978,
-0.4782
],
[
0.723,
4.3555,
1.4689
],
[
-0.1602,
3.8577,
2.4295
],
[
1.6684,
3.5084,
0.8939
],
[
-0.081,
2.5244,
2.8269
],
[
2... | [
6,
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,
1,
1
] | [
[
6.2421999999999995,
0,
0
],
[
0,
8.143799999999999,
0
],
[
0,
0,
7.7261999999999995
]
] | {
"object": {
"SMILES": "C=C(Cl)COc1ccccc1/C(CC)=N\\O",
"gap": 5.8776591708
},
"node": null
} |
[
[
4.5583,
0.2359,
1.2751
],
[
-2.2554,
-7.6457,
-3.1702
],
[
-2.0366,
-7.7809,
-0.6804
],
[
3.8514,
-1.08,
0.9437
],
[
1.0222,
-2.2143,
-1.3513
],
[
2.6465,
-3.5702,
-0.2131
],
[
0.2315,
-3.3404,
-1.5767
],... | [
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
] | [
[
8.021899999999999,
0,
0
],
[
0,
9.828100000000001,
0
],
[
0,
0,
6.361599999999999
]
] | {
"object": {
"SMILES": "C=C(C)COc1ccc(/C(CC)=N\\O)cc1",
"gap": 5.18104771352
},
"node": null
} |
[
[
3.37,
2.4122,
2.2943
],
[
13.1875,
-0.1327,
-3.6047
],
[
4.658,
2.7839,
1.6197
],
[
12.2595,
0.7541,
-4.4571
],
[
4.9721,
2.5056,
0.3528
],
[
9.9215,
3.1254,
-2.4442
],
[
9.7981,
0.7441,
-2.7365
],
[
... | [
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
] | [
[
11.3721,
0,
0
],
[
0,
5.0760000000000005,
0
],
[
0,
0,
8.517
]
] | {
"object": {
"SMILES": "C/C=C/COc1ccc(/C(CC)=N/O)cc1",
"gap": 4.840905400395
},
"node": null
} |
[
[
4.5817,
1.7334,
-0.1011
],
[
3.6132,
0.9429,
-0.9822
],
[
-1.8127,
-4.5897,
-4.9052
],
[
3.1228,
-1.8595,
-2.8933
],
[
1.4077,
-1.6537,
-1.2198
],
[
2.2589,
-2.5918,
-3.6966
],
[
0.5269,
-2.3912,
-2.0161
... | [
6,
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,
1,
1
] | [
[
8.8293,
0,
0
],
[
0,
9.4204,
0
],
[
0,
0,
7.014
]
] | {
"object": {
"SMILES": "CC/C(=N/O)c1ccc(OC/C=C/Cl)cc1",
"gap": 5.7143908605
},
"node": null
} |
[
[
1.989,
-0.3057,
-1.114
],
[
-2.4987,
6.8847,
3.7305
],
[
2.9082,
-0.2584,
0.1175
],
[
2.6477,
3.5423,
0.3493
],
[
1.3659,
1.9201,
1.5758
],
[
1.723,
4.5216,
0.6768
],
[
0.4363,
2.8998,
1.9286
],
[
-... | [
6,
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,
1,
1
] | [
[
9.305499999999999,
0,
0
],
[
0,
9.1028,
0
],
[
0,
0,
6.6815
]
] | {
"object": {
"SMILES": "C=C(Cl)COc1ccc(/C(CC)=N\\O)cc1",
"gap": 5.189211129035
},
"node": null
} |
[
[
1.9901,
-2.1888,
1.6768
],
[
9.561,
1.3251,
-2.3878
],
[
3.3177,
-2.7099,
1.2094
],
[
3.8795,
-2.4391,
0.0293
],
[
9.0833,
-3.6515,
-1.9914
],
[
9.8538,
-2.5542,
-2.3438
],
[
7.7958,
-3.5011,
-1.4587
],
... | [
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
] | [
[
11.5996,
0,
0
],
[
0,
6.736800000000001,
0
],
[
0,
0,
6.2216000000000005
]
] | {
"object": {
"SMILES": "C/C=C/COc1cccc(/C(C)=N/O)c1",
"gap": 4.933424109565
},
"node": null
} |
[
[
3.1036,
-0.7748,
-1.2991
],
[
3.298,
7.1442,
-5.5376
],
[
3.7721,
2.8833,
-6.2902
],
[
3.5965,
4.246,
-6.0288
],
[
3.6404,
1.9433,
-5.2789
],
[
3.1474,
3.7246,
-3.7064
],
[
2.9413,
1.7236,
-1.7046
],
[
... | [
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
] | [
[
2.3407,
0,
0
],
[
0,
9.7783,
0
],
[
0,
0,
8.121
]
] | {
"object": {
"SMILES": "C=C(Cl)COc1cccc(/C(C)=N/O)c1",
"gap": 4.960635494615
},
"node": null
} |
[
[
4.0402,
-0.7045,
4.8559
],
[
6.316,
-1.8078,
4.6495
],
[
9.5206,
6.4494,
3.1011
],
[
10.4506,
2.1408,
0.7093
],
[
10.7838,
3.4652,
0.9475
],
[
9.3577,
1.5352,
1.3441
],
[
5.7515,
0.3123,
3.3845
],
[
... | [
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
] | [
[
8.967400000000001,
0,
0
],
[
0,
10.4308,
0
],
[
0,
0,
5.9357
]
] | {
"object": {
"SMILES": "CC(C)=CCOc1cccc(/C(C)=N/O)c1",
"gap": 4.922539555545001
},
"node": null
} |
[
[
0.4893,
0.2167,
2.7058
],
[
5.3609,
-3.1079,
1.5196
],
[
1.9357,
0.6074,
2.6209
],
[
2.9208,
0.0779,
3.3497
],
[
9.31,
-0.3937,
2.8421
],
[
8.5723,
0.7647,
3.0724
],
[
8.6401,
-1.5984,
2.6306
],
[
7... | [
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
] | [
[
10.531500000000001,
0,
0
],
[
0,
7.5587,
0
],
[
0,
0,
3.3781999999999996
]
] | {
"object": {
"SMILES": "C/C=C/COc1ccccc1/C(C)=N/O",
"gap": 5.20825909857
},
"node": null
} |
[
[
1.4315,
-0.3921,
-0.2885
],
[
0.4669,
-3.1135,
-3.1741
],
[
2.7426,
-1.0784,
-7.0712
],
[
2.7356,
0.2159,
-6.5588
],
[
2.4063,
-2.1444,
-6.2373
],
[
2.4127,
0.444,
-5.2191
],
[
1.8684,
0.8078,
-2.4832
],
... | [
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
] | [
[
3.2072,
0,
0
],
[
0,
8.2235,
0
],
[
0,
0,
8.8919
]
] | {
"object": {
"SMILES": "C=C(Cl)COc1ccccc1/C(C)=N/O",
"gap": 5.287172115215
},
"node": null
} |
[
[
1.9281,
3.272,
3.7518
],
[
3.8469,
4.0789,
5.2044
],
[
5.9026,
-0.4343,
1.0318
],
[
10.3899,
1.526,
1.9264
],
[
9.894,
2.7868,
2.248
],
[
9.5014,
0.4618,
1.7758
],
[
8.523,
2.9828,
2.4278
],
[
4.244... | [
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
] | [
[
10.065700000000001,
0,
0
],
[
0,
8.5552,
0
],
[
0,
0,
5.6696
]
] | {
"object": {
"SMILES": "CC(C)=CCOc1ccccc1/C(C)=N/O",
"gap": 5.189211129035
},
"node": null
} |
[
[
1.4979,
0.1745,
0.2304
],
[
11.5342,
4.2301,
-2.8554
],
[
2.926,
0.0825,
-0.2215
],
[
3.4976,
0.8725,
-1.1329
],
[
8.7484,
3.6187,
-2.0513
],
[
8.9437,
1.3381,
-2.7824
],
[
7.437,
3.3848,
-1.6578
],
[
... | [
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
] | [
[
12.242099999999999,
0,
0
],
[
0,
5.7422,
0
],
[
0,
0,
5.5985000000000005
]
] | {
"object": {
"SMILES": "C/C=C/COc1ccc(/C(C)=N/O)cc1",
"gap": 4.846347677405
},
"node": null
} |
[
[
1.1252,
0.7475,
-0.2926
],
[
2.4602,
2.434,
-1.6402
],
[
11.5481,
4.1126,
1.5109
],
[
8.7227,
3.2945,
1.1432
],
[
9.2644,
0.9668,
1.3976
],
[
7.3788,
2.9698,
0.9365
],
[
7.9381,
0.631,
1.1959
],
[
3... | [
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
] | [
[
13.438,
0,
0
],
[
0,
5.1118,
0
],
[
0,
0,
4.85
]
] | {
"object": {
"SMILES": "CC(C)=CCOc1ccc(/C(C)=N/O)cc1",
"gap": 4.879001339465001
},
"node": null
} |
[
[
-1.3742,
0.2643,
0.5723
],
[
-0.0709,
-0.0287,
0.9163
],
[
1.7105,
-1.553,
-0.0767
],
[
1.6364,
-3.0559,
0.175
],
[
-1.5842,
-0.5096,
-0.5832
],
[
2.0959,
-3.6986,
1.1885
],
[
-0.5188,
-1.2199,
-0.9426
],... | [
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2928999999999995,
0,
0
],
[
0,
6.1445,
0
],
[
0,
0,
4.1921
]
] | {
"object": {
"SMILES": "N=C(Cn1ccc([N+](=O)[O-])n1)NO",
"gap": 3.74428658288
},
"node": null
} |
[
[
2.185,
2.2562,
-3.1825
],
[
1.8212,
1.1551,
-3.957
],
[
2.5908,
2.0663,
-1.8584
],
[
1.8647,
-0.1293,
-3.4094
],
[
2.6289,
0.7835,
-1.3143
],
[
4.6291,
-2.2052,
-1.9216
],
[
5.9569,
-2.5505,
-1.2575
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2945,
0,
0
],
[
0,
8.009,
0
],
[
0,
0,
8.4403
]
] | {
"object": {
"SMILES": "N=C(NO)[C@H]1CN(Cc2ccccc2)CCO1",
"gap": 5.553843688705
},
"node": null
} |
[
[
0.9929,
0.0145,
0.2119
],
[
1.7623,
-3.5536,
-3.5587
],
[
2.2076,
-2.1101,
-3.94
],
[
4.4042,
2.6695,
0.5805
],
[
1.9884,
-3.6418,
-2.0293
],
[
5.0079,
3.0863,
1.7238
],
[
2.519,
-1.9706,
-0.2729
],
[
... | [
6,
6,
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,
1,
1
] | [
[
6.0278,
0,
0
],
[
0,
8.3066,
0
],
[
0,
0,
7.073
]
] | {
"object": {
"SMILES": "C[C@H]1CN2CCC[C@H]2CN1Cc1ccoc1",
"gap": 5.891264863325
},
"node": null
} |
[
[
4.9894,
-1.9861,
-5.3419
],
[
5.7882,
-2.4294,
-4.2191
],
[
3.6633,
-1.7796,
-5.2002
],
[
5.2691,
-2.5852,
-2.9672
],
[
1.6321,
-1.8977,
0.0447
],
[
0.4339,
-1.4382,
0.435
],
[
2.9836,
-2.0658,
-3.9048
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.467600000000001,
0,
0
],
[
0,
2.5493,
0
],
[
0,
0,
9.0077
]
] | {
"object": {
"SMILES": "O=C(O)/C=C/C1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1",
"gap": 3.3551637766649995
},
"node": null
} |
[
[
1.0448,
0.521,
0.0476
],
[
2.5391,
3.5107,
-0.0813
],
[
5.5625,
4.3189,
-0.2559
],
[
2.9815,
-1.0973,
-0.0307
],
[
2.5105,
0.1835,
-0.0263
],
[
3.7176,
2.574,
-0.1292
],
[
5.0379,
2.972,
-0.2062
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6297999999999995,
0,
0
],
[
0,
7.9323,
0
],
[
0,
0,
1.8734
]
] | {
"object": {
"SMILES": "Cc1csc2sc(/C=N/O)c(C)c12",
"gap": 4.416407793615
},
"node": null
} |
[
[
0.8489,
0.1473,
0.9646
],
[
5.6038,
3.2905,
-0.7618
],
[
1.9708,
1.2468,
3.5624
],
[
2.0918,
1.9288,
4.7732
],
[
2.4043,
3.2912,
2.348
],
[
1.9656,
1.1609,
1.0596
],
[
4.5058,
2.2832,
-1.0192
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.385,
0,
0
],
[
0,
5.9641,
0
],
[
0,
0,
7.941699999999999
]
] | {
"object": {
"SMILES": "CC(=O)O/N=C(/C)c1ccc(F)c(F)c1",
"gap": 5.43683473299
},
"node": null
} |
[
[
1.1227,
0.4443,
0.2852
],
[
3.6584,
-3.4694,
-0.1223
],
[
2.5769,
0.1352,
0.222
],
[
2.7261,
-2.3838,
0.4579
],
[
5.1152,
-3.0273,
-0.4312
],
[
3.2494,
-1.0252,
0.4108
],
[
4.7134,
-0.7732,
0.1501
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5078,
0,
0
],
[
0,
6.4123,
0
],
[
0,
0,
3.8032
]
] | {
"object": {
"SMILES": "CC1=C2C(=O)C[C@@H](C(F)(F)F)N[C@H]2NO1",
"gap": 4.955193217605
},
"node": null
} |
[
[
6.7549,
-0.0214,
-4.9515
],
[
6.4061,
-0.2401,
-3.4768
],
[
4.3669,
8.4316,
-5.496
],
[
5.5097,
7.7389,
-5.8955
],
[
3.5111,
7.8586,
-4.5499
],
[
4.676,
3.8747,
-2.9153
],
[
5.7921,
6.487,
-5.352
],
[
... | [
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
] | [
[
6.5093,
0,
0
],
[
0,
10.5721,
0
],
[
0,
0,
5.3261
]
] | {
"object": {
"SMILES": "CC[C@H](OC/C=C/c1ccccc1)C(=O)O",
"gap": 5.123903804915001
},
"node": null
} |
[
[
2.3204,
-0.5961,
0.7402
],
[
1.1683,
-1.2886,
0.4511
],
[
2.3633,
0.8064,
0.5607
],
[
-1.1431,
1.4278,
-0.659
],
[
-2.2492,
0.6495,
-0.9155
],
[
-1.1898,
-1.2827,
-0.3254
],
[
0.0202,
-0.6008,
-0.0188
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4435,
0,
0
],
[
0,
7.1492,
0
],
[
0,
0,
4.3665
]
] | {
"object": {
"SMILES": "S[C]1[N]NNN1c1cccc2cnccc12",
"gap": 4.127967112085001
},
"node": null
} |
[
[
-0.9098,
1.3008,
-0.1274
],
[
0.5886,
1.3167,
0.182
],
[
2.6282,
-2.1006,
3.7904
],
[
3.2794,
-1.4697,
2.731
],
[
0.6893,
-2.09,
2.6036
],
[
1.3361,
-1.4537,
1.5338
],
[
-1.4683,
-0.0647,
0.2165
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.547700000000001,
0,
0
],
[
0,
4.609400000000001,
0
],
[
0,
0,
5.896100000000001
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cnccn2)NCC1",
"gap": 4.854511092920001
},
"node": null
} |
[
[
1.1697,
0.1538,
-0.3878
],
[
3.5137,
1.0638,
-0.2856
],
[
8.4757,
-3.9185,
1.8123
],
[
7.5083,
-3.3685,
2.6494
],
[
2.1989,
-2.4032,
1.0495
],
[
7.2171,
-3.3764,
0.0039
],
[
2.6583,
-0.2117,
-0.2633
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.859300000000001,
0,
0
],
[
0,
6.2304,
0
],
[
0,
0,
4.9864
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1CC(O)=N[C@H](c2cnccn2)N1",
"gap": 4.715733029165
},
"node": null
} |
[
[
3.4798,
-0.7065,
0.689
],
[
2.3757,
-0.0787,
-0.1697
],
[
7.4941,
3.807,
-0.6183
],
[
6.8854,
3.0679,
0.3956
],
[
1.653,
1.8033,
-1.7131
],
[
5.4484,
4.4119,
-1.404
],
[
2.7347,
1.2931,
-0.7527
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9155,
0,
0
],
[
0,
6.6676,
0
],
[
0,
0,
5.1459
]
] | {
"object": {
"SMILES": "CC[C@H]1CC(O)=N[C@H](c2cnccn2)N1",
"gap": 4.83818426189
},
"node": null
} |
[
[
0.7566,
0.4149,
0.4887
],
[
3.2436,
0.5134,
0.8234
],
[
2.2531,
-1.341,
-0.5248
],
[
6.6764,
3.9209,
-2.6632
],
[
6.0332,
3.8014,
-1.4317
],
[
1.3114,
0.6826,
-2.5981
],
[
4.6923,
3.6105,
-3.7285
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8244,
0,
0
],
[
0,
6.2195,
0
],
[
0,
0,
6.587300000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)[C@H]1CC(O)=N[C@H](c2cnccn2)N1",
"gap": 4.8082517383350005
},
"node": null
} |
[
[
1.4378,
-0.3689,
0.5677
],
[
2.8226,
0.0693,
0.0789
],
[
3.0217,
-0.1733,
-1.4243
],
[
8.7531,
1.6522,
0.8966
],
[
7.4308,
2.0483,
1.0954
],
[
4.5926,
-0.2267,
-3.419
],
[
8.3554,
1.447,
-1.3321
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.805399999999999,
0,
0
],
[
0,
4.5179,
0
],
[
0,
0,
7.4727
]
] | {
"object": {
"SMILES": "CCC[C@H]1CC(O)=N[C@H](c2cnccn2)N1",
"gap": 4.83274198488
},
"node": null
} |
[
[
-1.1957,
-0.7162,
0.7694
],
[
-0.321,
-1.4182,
-0.0582
],
[
4.974,
-0.0961,
1.7525
],
[
0.4323,
0.8134,
1.192
],
[
1.3193,
0.1139,
0.3593
],
[
4.1933,
-1.1644,
0.9834
],
[
4.1758,
1.1872,
1.8296
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1399,
0,
0
],
[
0,
5.1575,
0
],
[
0,
0,
4.1281
]
] | {
"object": {
"SMILES": "N[C@H]1CC(O)=N[C@H](c2cnccn2)N1",
"gap": 4.927981832555001
},
"node": null
} |
[
[
-1.2709,
-0.7237,
0.4661
],
[
-0.6513,
-0.7518,
-0.7854
],
[
5.6634,
0.0505,
3.5281
],
[
0.6339,
0.0995,
1.3878
],
[
4.803,
0.845,
2.8353
],
[
1.265,
0.0546,
0.1401
],
[
4.6545,
2.1049,
3.591
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.328199999999999,
0,
0
],
[
0,
4.2155000000000005,
0
],
[
0,
0,
7.218999999999999
]
] | {
"object": {
"SMILES": "[NH]C1=C(C2=N[C@H](c3cnccn3)NO2)[CH]NN1",
"gap": 4.323889084445001
},
"node": null
} |
[
[
0.8294,
-0.0647,
-0.0574
],
[
2.94,
-1.2723,
-0.0578
],
[
4.2945,
-1.2702,
-0.0583
],
[
4.2588,
3.6856,
-0.0581
],
[
2.9075,
3.5497,
-0.0575
],
[
2.1841,
-0.0399,
-0.0576
],
[
5.0227,
-0.0271,
-0.0586
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.6507000000000005,
0,
0
],
[
0,
6.8704,
0
],
[
0,
0,
0.0022999999999999965
]
] | {
"object": {
"SMILES": "[CH2]c1ccc(Br)c2c1[N]C=CC2=O",
"gap": 2.5660336102150003
},
"node": null
} |
[
[
0.5259,
-1.2357,
0.6628
],
[
-0.8106,
-0.9152,
0.3958
],
[
-0.6575,
1.3514,
-2.5079
],
[
-2.1181,
1.4436,
-2.0034
],
[
1.2907,
0.164,
-1.1568
],
[
3.0166,
-1.0847,
0.215
],
[
5.9841,
1.1377,
1.0641
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6563,
0,
0
],
[
0,
4.302,
0
],
[
0,
0,
5.4391
]
] | {
"object": {
"SMILES": "c1cc2c(cc1CNC1CNNC1)CCO2",
"gap": 5.564728242725
},
"node": null
} |
[
[
1.785,
1.1216,
-0.2204
],
[
0.445,
1.5206,
-0.1529
],
[
5.6412,
0.9035,
1.2479
],
[
-1.4472,
-1.6098,
0.3175
],
[
4.4682,
0.2514,
1.983
],
[
-2.5221,
-0.5303,
0.0343
],
[
1.1602,
-1.1995,
0.0423
],
[
... | [
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
] | [
[
10.090499999999999,
0,
0
],
[
0,
5.0314,
0
],
[
0,
0,
4.0024
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccc3c(c2)CCO3)NCC1",
"gap": 5.461324979535
},
"node": null
} |
[
[
1.3939,
0.3675,
0.6281
],
[
6.1331,
1.0631,
-0.6155
],
[
7.1338,
1.7517,
0.0793
],
[
6.467,
5.3169,
-0.6125
],
[
7.7207,
5.3243,
0.3062
],
[
2.7151,
-1.2629,
-0.8047
],
[
5.1864,
3.1398,
-1.4108
],
[
... | [
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
] | [
[
8.0879,
0,
0
],
[
0,
9.1075,
0
],
[
0,
0,
4.4393
]
] | {
"object": {
"SMILES": "C[C@H]1CC(O)=N[C@H](c2ccc3c(c2)CCO3)N1",
"gap": 5.43683473299
},
"node": null
} |
[
[
0.2265,
-0.219,
-0.3226
],
[
6.9333,
0.644,
-2.5804
],
[
4.6413,
3.7436,
-2.9986
],
[
2.2205,
-1.8116,
-0.4582
],
[
1.5773,
-0.6143,
0.2839
],
[
6.4878,
2.0853,
-2.4267
],
[
4.9772,
2.3493,
-2.4768
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4624,
0,
0
],
[
0,
7.6722,
0
],
[
0,
0,
5.3632
]
] | {
"object": {
"SMILES": "CC(=O)[C@H](C)S[C@H]1N=C(O)C[C@H](C)N1",
"gap": 5.695342890965001
},
"node": null
} |
[
[
0.5718,
-0.5365,
-3.4639
],
[
4.3785,
2.832,
4.3924
],
[
5.7489,
0.861,
1.2594
],
[
5.2053,
2.0378,
2.0724
],
[
4.7847,
-0.3247,
1.1208
],
[
2.7899,
-1.7759,
-3.3781
],
[
1.8225,
-0.8375,
-2.6432
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7787999999999995,
0,
0
],
[
0,
7.1913,
0
],
[
0,
0,
9.878
]
] | {
"object": {
"SMILES": "CC(=O)CCCS[C@H]1N=C(O)C[C@H](C)N1",
"gap": 5.54568027319
},
"node": null
} |
[
[
5.5571,
-4.4273,
-0.6257
],
[
2.9344,
-3.7775,
1.0621
],
[
3.5047,
-3.2859,
2.4003
],
[
3.451,
-2.9724,
-0.1483
],
[
0.4616,
-8.1894,
5.9568
],
[
1.9537,
-8.4085,
6.2664
],
[
2.9372,
-4.0016,
3.6318
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6846000000000005,
0,
0
],
[
0,
7.5626,
0
],
[
0,
0,
8.6718
]
] | {
"object": {
"SMILES": "CC(=O)CCCCS[C@H]1N=C(O)CCN1",
"gap": 5.749765661065
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.