position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
10.9309,
1.7802,
-0.6705
],
[
3.0087,
0.521,
-7.4823
],
[
9.6609,
1.1769,
-1.2665
],
[
6.104,
-1.693,
-5.623
],
[
6.3394,
-1.5032,
-4.2659
],
[
5.0953,
-0.9875,
-6.2894
],
[
4.5541,
0.1223,
-4.2032
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3569,
0,
0
],
[
0,
4.9216999999999995,
0
],
[
0,
0,
9.7925
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NCc1cccc(OC)c1",
"gap": 5.6164298743200005
},
"node": null
} |
[
[
5.9215,
11.1607,
1.7457
],
[
-1.8041,
5.3213,
6.7686
],
[
6.2863,
9.8886,
1.8963
],
[
2.4253,
5.2627,
6.5866
],
[
3.0421,
5.2871,
5.3407
],
[
1.031,
5.2782,
6.7052
],
[
5.3718,
8.7757,
2.3351
],
[
0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1828,
0,
0
],
[
0,
7.5359,
0
],
[
0,
0,
7.7613
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)NCc1cccc(OC)c1",
"gap": 5.630035566845001
},
"node": null
} |
[
[
3.9078,
3.7411,
-4.131
],
[
6.5836,
6.4508,
-3.9162
],
[
7.081,
6.2834,
-2.6245
],
[
5.5626,
5.6208,
-4.3755
],
[
6.5437,
5.2882,
-1.8116
],
[
4.9707,
3.4004,
-1.3126
],
[
3.861,
2.9268,
0.8646
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0969999999999995,
0,
0
],
[
0,
5.146699999999999,
0
],
[
0,
0,
7.0624
]
] | {
"object": {
"SMILES": "Cc1ccccc1C[C@H](C#N)SC#N",
"gap": 5.385133101395
},
"node": null
} |
[
[
1.4323,
1.1001,
1.2697
],
[
3.6849,
-1.4828,
-0.3976
],
[
4.8774,
-0.7818,
-0.5666
],
[
2.5916,
-0.8523,
0.193
],
[
4.9558,
0.5452,
-0.1501
],
[
3.9951,
2.6421,
0.8539
],
[
5.1812,
3.6257,
-1.1555
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5116000000000005,
0,
0
],
[
0,
7.2216000000000005,
0
],
[
0,
0,
5.417
]
] | {
"object": {
"SMILES": "Cc1ccccc1C[C@@H](C#N)SC#N",
"gap": 5.123903804915001
},
"node": null
} |
[
[
1.0448,
-1.469,
0.4697
],
[
1.7131,
0.7284,
-0.2393
],
[
5.3138,
4.8805,
1.4189
],
[
4.6865,
4.3481,
2.5492
],
[
5.6182,
4.059,
0.3252
],
[
4.3534,
2.9908,
2.6239
],
[
5.4336,
1.5827,
-0.6093
],
[
5... | [
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
] | [
[
6.143,
0,
0
],
[
0,
8.3382,
0
],
[
0,
0,
4.9361
]
] | {
"object": {
"SMILES": "CN(C)/N=C(/O)[C@H]1Cc2ccccc2O1",
"gap": 4.835463123385001
},
"node": null
} |
[
[
5.6693,
-2.8728,
-0.9901
],
[
4.3376,
-3.0155,
1.0965
],
[
3.8496,
4.5996,
1.3911
],
[
3.2239,
3.9645,
2.4678
],
[
4.5639,
3.8507,
0.4466
],
[
3.2917,
2.5763,
2.6297
],
[
5.3225,
1.406,
-0.2276
],
[
... | [
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
] | [
[
5.078099999999999,
0,
0
],
[
0,
9.656500000000001,
0
],
[
0,
0,
4.9475999999999996
]
] | {
"object": {
"SMILES": "CN(C)/N=C(/O)[C@@H]1Cc2ccccc2O1",
"gap": 5.074923311825001
},
"node": null
} |
[
[
1.0041,
0.5349,
-0.9925
],
[
1.2359,
-4.4105,
-0.8241
],
[
3.1646,
-4.522,
0.6067
],
[
6.5178,
3.0683,
-0.3275
],
[
6.8489,
1.7571,
0.0661
],
[
5.2223,
3.3977,
-0.7077
],
[
5.8908,
0.7476,
0.0889
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5316,
0,
0
],
[
0,
9.7772,
0
],
[
0,
0,
3.6016
]
] | {
"object": {
"SMILES": "Cc1cc2ccccc2n1C[C](O)[N]N(C)C",
"gap": 5.05587534229
},
"node": null
} |
[
[
1.62,
-1.6927,
1.7248
],
[
3.2235,
1.4507,
-6.7902
],
[
5.451,
1.747,
-5.8323
],
[
3.5099,
-1.9758,
-0.7021
],
[
4.2092,
-1.8986,
-1.9301
],
[
1.4808,
-0.8585,
0.4629
],
[
2.452,
-1.0921,
-0.6228
],
[
... | [
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
] | [
[
5.6271,
0,
0
],
[
0,
5.453799999999999,
0
],
[
0,
0,
10.2113
]
] | {
"object": {
"SMILES": "CC(=O)c1ccc(C(=O)NN(C)C)s1",
"gap": 4.247697206305
},
"node": null
} |
[
[
1.291,
1.1014,
0.486
],
[
4.2827,
-4.2456,
-1.5444
],
[
3.1141,
-2.5028,
-2.7355
],
[
4.7493,
3.9458,
0.2283
],
[
6.0085,
3.3937,
-0.0724
],
[
3.6293,
3.1342,
0.3372
],
[
6.158,
2.0258,
-0.2679
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5201,
0,
0
],
[
0,
10.0225,
0
],
[
0,
0,
5.2234
]
] | {
"object": {
"SMILES": "Cc1c([C](O)[N]N(C)C)sc2ccccc12",
"gap": 3.94565083225
},
"node": null
} |
[
[
2.9829,
-0.3717,
-3.6338
],
[
2.6234,
1.0473,
-1.7192
],
[
6.769,
3.2652,
-2.3798
],
[
6.1874,
2.0009,
-2.365
],
[
6.9256,
3.2094,
0.045
],
[
7.1335,
3.8573,
-1.1693
],
[
5.9704,
1.3081,
-1.1643
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.893599999999999,
0,
0
],
[
0,
7.227600000000001,
0
],
[
0,
0,
5.4632000000000005
]
] | {
"object": {
"SMILES": "CN(C)/N=C(/O)c1ccc(Cl)cc1F",
"gap": 4.402802101090001
},
"node": null
} |
[
[
1.2521,
-0.4661,
-0.5215
],
[
0.6799,
0.6926,
-2.6194
],
[
4.2756,
4.1601,
4.9525
],
[
4.8024,
4.0655,
3.6635
],
[
3.6804,
3.0414,
5.5386
],
[
4.7464,
2.8599,
2.9644
],
[
3.5974,
1.8387,
4.8379
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0731,
0,
0
],
[
0,
6.3626000000000005,
0
],
[
0,
0,
10.1699
]
] | {
"object": {
"SMILES": "CN(C)/N=C(O)\\C=C\\Sc1ccccc1",
"gap": 4.223206959760001
},
"node": null
} |
[
[
1.201,
0.8387,
0.543
],
[
2.6945,
2.0192,
-0.9332
],
[
7.4125,
2.5652,
1.4362
],
[
7.7349,
1.6831,
0.4085
],
[
5.1637,
1.6391,
1.5099
],
[
6.1271,
2.5259,
1.9792
],
[
5.4679,
0.7446,
0.4687
],
[
6.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0704,
0,
0
],
[
0,
5.1249,
0
],
[
0,
0,
5.1327
]
] | {
"object": {
"SMILES": "CN(C)/N=C(/O)c1cc(Cl)ccc1F",
"gap": 3.981025632815
},
"node": null
} |
[
[
0.744,
-0.893,
-0.0863
],
[
8.3398,
-2.7286,
1.204
],
[
6.8786,
-1.2512,
2.4177
],
[
2.4492,
2.9054,
-0.0368
],
[
3.097,
-1.8443,
-0.2061
],
[
4.4854,
-1.7087,
-0.2512
],
[
4.2101,
0.6971,
-0.1969
],
[
... | [
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
] | [
[
8.983600000000001,
0,
0
],
[
0,
7.1021,
0
],
[
0,
0,
4.9082
]
] | {
"object": {
"SMILES": "COc1cc(/C(O)=N\\N(C)C)ccc1C",
"gap": 4.302119976405
},
"node": null
} |
[
[
2.4625,
5.4649,
2.5529
],
[
3.555,
4.859,
0.4883
],
[
2.8558,
1.8567,
8.6786
],
[
3.8553,
1.4975,
7.7778
],
[
1.7188,
2.5077,
8.209
],
[
3.7176,
1.7785,
6.4186
],
[
3.2358,
2.2195,
3.5956
],
[
1.540... | [
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,
1,
1,
1,
1
] | [
[
7.4064000000000005,
0,
0
],
[
0,
5.3673,
0
],
[
0,
0,
9.8114
]
] | {
"object": {
"SMILES": "CN(C)[N][C](O)COc1ccccc1C(=N)O",
"gap": 4.8735590624550005
},
"node": null
} |
[
[
5.2215,
1.7498,
4.1851
],
[
5.918,
3.7636,
2.9944
],
[
5.2953,
-1.2608,
-0.187
],
[
7.0528,
0.3883,
-0.3859
],
[
5.9438,
-2.0703,
-1.1123
],
[
7.705,
-0.4123,
-1.3164
],
[
8.2505,
-4.1422,
-3.9137
],
[
... | [
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
] | [
[
5.3638,
0,
0
],
[
0,
9.4749,
0
],
[
0,
0,
9.3019
]
] | {
"object": {
"SMILES": "CN(C)NC(=O)c1ccc(-c2nnco2)cc1",
"gap": 4.481715117735
},
"node": null
} |
[
[
0.9238,
0.6446,
0.9023
],
[
3.6385,
-4.899,
-1.4432
],
[
4.2393,
-4.9447,
0.9212
],
[
4.3218,
3.7288,
-0.0599
],
[
3.1925,
2.9892,
0.2724
],
[
5.516,
3.1064,
-0.4746
],
[
2.3397,
0.5035,
0.437
],
[
... | [
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
] | [
[
6.3779,
0,
0
],
[
0,
10.8275,
0
],
[
0,
0,
4.04
]
] | {
"object": {
"SMILES": "Cc1c(C(=O)NN(C)C)oc2c(F)cccc12",
"gap": 4.91437614003
},
"node": null
} |
[
[
0.8868,
0.6175,
0.91
],
[
3.5649,
-4.8821,
-1.5448
],
[
4.2409,
-4.961,
0.7982
],
[
5.4536,
3.1064,
-0.5061
],
[
5.5446,
1.7206,
-0.6152
],
[
3.132,
2.9744,
0.2808
],
[
2.2966,
0.4887,
0.4231
],
[
4... | [
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
] | [
[
6.1612,
0,
0
],
[
0,
11.079,
0
],
[
0,
0,
4.1088000000000005
]
] | {
"object": {
"SMILES": "Cc1c(C(=O)NN(C)C)oc2ccc(F)cc12",
"gap": 4.900770447505
},
"node": null
} |
[
[
1.2031,
2.4259,
-0.1236
],
[
-0.899,
-0.4795,
0.9444
],
[
1.0749,
-0.755,
2.2922
],
[
5.4975,
4.263,
-0.225
],
[
6.4994,
3.2872,
-0.3942
],
[
4.1535,
3.9127,
-0.1478
],
[
6.1836,
1.9332,
-0.4921
],
[
... | [
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
] | [
[
8.8904,
0,
0
],
[
0,
7.1331,
0
],
[
0,
0,
4.7815
]
] | {
"object": {
"SMILES": "Cc1c([C](O)[N]N(C)C)oc2ccccc12",
"gap": 4.040890679925
},
"node": null
} |
[
[
2.8831,
-1.2757,
-1.557
],
[
8.3562,
2.0991,
5.7578
],
[
8.3848,
2.3399,
4.2427
],
[
7.0935,
1.3202,
6.1501
],
[
7.088,
2.9992,
3.7642
],
[
5.8323,
2.0076,
5.6192
],
[
3.6997,
0.6,
0.7728
],
[
5.236... | [
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
] | [
[
7.330100000000001,
0,
0
],
[
0,
6.7324,
0
],
[
0,
0,
9.5217
]
] | {
"object": {
"SMILES": "CC(=O)c1c[nH]c(C(=O)NN2CCCCC2)c1",
"gap": 5.417786763455
},
"node": null
} |
[
[
9.1034,
-6.5676,
-1.7334
],
[
2.074,
1.3228,
-4.0488
],
[
8.8912,
-5.188,
-1.3136
],
[
7.6446,
-4.4859,
-1.8566
],
[
4.841,
0.574,
-3.9784
],
[
6.7064,
-0.8957,
-2.1893
],
[
4.1087,
1.1603,
-5.1974
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8561,
0,
0
],
[
0,
8.9004,
0
],
[
0,
0,
6.003
]
] | {
"object": {
"SMILES": "[CH]CCC(=O)OC/C(O)=N\\C/C(O)=N\\C",
"gap": 3.6708158432449993
},
"node": null
} |
[
[
4.488,
-3.6682,
7.2708
],
[
5.1695,
-4.9593,
6.9828
],
[
4.8268,
-4.0246,
5.8266
],
[
7.6631,
-3.0194,
0.4169
],
[
6.7019,
-2.3037,
3.1557
],
[
8.1951,
-3.9033,
-0.7295
],
[
7.9959,
-3.028,
2.7974
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.100199999999999,
0,
0
],
[
0,
4.456099999999999,
0
],
[
0,
0,
9.6344
]
] | {
"object": {
"SMILES": "N=C(O)C/N=C(/O)COC(=O)C1CC1",
"gap": 5.64908353638
},
"node": null
} |
[
[
2.378,
0.0614,
0.9407
],
[
2.4331,
-0.9991,
0.0317
],
[
1.2237,
0.8494,
1.0377
],
[
1.3498,
-1.2958,
-0.8035
],
[
-3.3606,
0.3431,
-4.0659
],
[
-3.9209,
1.6273,
-3.5125
],
[
-1.2349,
1.1787,
0.111
],
[
... | [
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
] | [
[
8.748899999999999,
0,
0
],
[
0,
4.3764,
0
],
[
0,
0,
6.8184000000000005
]
] | {
"object": {
"SMILES": "O/C(=N/C1CC1)[C@H]1Cc2ccccc2O1",
"gap": 5.6817371984400005
},
"node": null
} |
[
[
0.9752,
-1.2882,
-1.9132
],
[
7.3121,
1.804,
4.459
],
[
8.1653,
0.6402,
3.9946
],
[
2.0411,
-1.6916,
0.9585
],
[
2.7397,
-1.695,
2.1891
],
[
2.228,
-0.607,
-1.3899
],
[
6.7014,
0.4385,
4.2923
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.790199999999999,
0,
0
],
[
0,
4.9454,
0
],
[
0,
0,
8.4115
]
] | {
"object": {
"SMILES": "CC(=O)c1ccc(C(=O)NC2CC2)s1",
"gap": 4.313004530425001
},
"node": null
} |
[
[
2.736,
0.4761,
2.0526
],
[
5.1955,
4.0419,
0.7458
],
[
5.676,
4.0266,
-0.5761
],
[
4.4284,
2.9928,
1.2332
],
[
5.3947,
2.9611,
-1.424
],
[
4.702,
-3.901,
-1.9002
],
[
4.8006,
-4.2572,
-0.4434
],
[
3... | [
6,
6,
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
] | [
[
5.3263,
0,
0
],
[
0,
9.797,
0
],
[
0,
0,
5.285
]
] | {
"object": {
"SMILES": "Cc1c(/C(O)=N\\C2CC2)sc2ccccc12",
"gap": 4.82185743086
},
"node": null
} |
[
[
-1.2,
-0.3921,
0.6916
],
[
-0.7133,
0.1466,
-0.5015
],
[
-0.4251,
-0.3344,
1.8516
],
[
0.5472,
0.7443,
-0.5384
],
[
0.8374,
0.2592,
1.8214
],
[
3.0937,
-4.7835,
-1.9876
],
[
3.5425,
-4.0635,
-3.2278
],
... | [
6,
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
] | [
[
8.2654,
0,
0
],
[
0,
7.075200000000001,
0
],
[
0,
0,
6.7797
]
] | {
"object": {
"SMILES": "OC(/C=C/Sc1ccccc1)=N/C1CC1",
"gap": 4.840905400395
},
"node": null
} |
[
[
1.9937,
-0.5556,
-3.3107
],
[
6.1762,
-0.356,
-2.6725
],
[
4.06,
7.3018,
-1.9018
],
[
5.2763,
6.8547,
-2.6666
],
[
4.8017,
-0.4431,
-2.9058
],
[
5.8597,
1.856,
-1.7415
],
[
3.58,
2.9404,
-1.5692
],
[
... | [
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
] | [
[
7.4979,
0,
0
],
[
0,
9.187800000000001,
0
],
[
0,
0,
3.5425000000000004
]
] | {
"object": {
"SMILES": "COc1ccc(Cl)cc1C/C(O)=N\\C1CC1",
"gap": 5.259960730165
},
"node": null
} |
[
[
-0.0107,
-0.1435,
0.9187
],
[
0.9147,
-1.1547,
0.2742
],
[
-3.28,
0.0973,
0.7583
],
[
-4.6864,
2.1598,
1.5232
],
[
-2.9806,
0.4011,
-0.52
],
[
-5.3338,
2.4112,
2.7561
],
[
-0.5725,
-1.3051,
0.1228
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6185,
0,
0
],
[
0,
5.3903,
0
],
[
0,
0,
8.2313
]
] | {
"object": {
"SMILES": "O=[N+]([O-])c1ccc(/C=C/C(O)=N\\C2CC2)o1",
"gap": 3.4204711007850004
},
"node": null
} |
[
[
0.5657,
-0.6475,
0.1527
],
[
2.0943,
3.0807,
-0.8885
],
[
2.9498,
-1.5213,
0.1623
],
[
4.3275,
-1.35,
0.0061
],
[
7.2343,
1.1111,
-3.8793
],
[
6.8463,
2.4067,
-3.219
],
[
3.9504,
0.9758,
-0.5456
],
[
... | [
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
] | [
[
8.226,
0,
0
],
[
0,
6.1953,
0
],
[
0,
0,
6.095199999999999
]
] | {
"object": {
"SMILES": "COc1cc(/C(O)=N\\C2CC2)ccc1C",
"gap": 5.238191622125
},
"node": null
} |
[
[
1.224,
1.151,
0.9615
],
[
4.8338,
3.9654,
-0.0666
],
[
3.6602,
3.3152,
0.2973
],
[
5.9448,
3.258,
-0.5674
],
[
3.7772,
-4.9033,
-1.3851
],
[
2.2978,
-4.6105,
-1.3357
],
[
2.5971,
0.909,
0.4164
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2797,
0,
0
],
[
0,
10.9348,
0
],
[
0,
0,
4.1159
]
] | {
"object": {
"SMILES": "Cc1c(C(=O)NC2CC2)oc2c(F)cccc12",
"gap": 4.884443616475
},
"node": null
} |
[
[
1.1995,
1.1086,
1.2407
],
[
5.851,
3.1909,
-0.5194
],
[
3.1503,
-4.8518,
1.428
],
[
4.2982,
-5.0843,
0.4767
],
[
5.8351,
1.7989,
-0.5702
],
[
3.5724,
3.2665,
0.3908
],
[
2.5677,
0.8582,
0.6874
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1079,
0,
0
],
[
0,
11.2478,
0
],
[
0,
0,
3.2709
]
] | {
"object": {
"SMILES": "Cc1c(C(=O)NC2CC2)oc2ccc(F)cc12",
"gap": 4.87083792395
},
"node": null
} |
[
[
1.5206,
1.0335,
1.9247
],
[
4.9569,
3.676,
0.1492
],
[
5.8349,
2.9358,
-0.6659
],
[
3.8519,
3.0796,
0.749
],
[
5.6328,
1.5769,
-0.9036
],
[
-1.1156,
-1.5906,
0.94
],
[
-1.045,
-2.0408,
-0.4929
],
[
... | [
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
] | [
[
8.4035,
0,
0
],
[
0,
7.8382000000000005,
0
],
[
0,
0,
4.3361
]
] | {
"object": {
"SMILES": "Cc1c(/C(O)=N\\C2CC2)oc2ccccc12",
"gap": 4.76199238375
},
"node": null
} |
[
[
1.5216,
0.348,
-0.0276
],
[
2.0811,
-2.8457,
-0.0619
],
[
6.4607,
0.2938,
-0.2064
],
[
6.8432,
0.7101,
-1.6388
],
[
2.8485,
-0.3563,
-0.0706
],
[
3.0623,
-1.7116,
-0.0878
],
[
5.0758,
-0.2802,
-0.1241
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8121,
0,
0
],
[
0,
5.663600000000001,
0
],
[
0,
0,
3.4600999999999997
]
] | {
"object": {
"SMILES": "Cc1nc(CCN)sc1C",
"gap": 5.662689228905
},
"node": null
} |
[
[
0.9505,
0.2977,
1.2152
],
[
0.3924,
-0.8796,
0.39
],
[
-1.5216,
-2.3221,
0.0493
],
[
-1.789,
0.0474,
-0.2025
],
[
-3.0308,
-2.4411,
0.2476
],
[
-3.2928,
-0.1355,
-0.0035
],
[
2.4695,
0.321,
1.2277
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.164300000000001,
0,
0
],
[
0,
5.0639,
0
],
[
0,
0,
4.2271
]
] | {
"object": {
"SMILES": "N=C(S)CCN1CCOCC1",
"gap": 6.07902342017
},
"node": null
} |
[
[
0.8408,
0.7393,
-0.9267
],
[
6.8012,
-3.1077,
-1.1401
],
[
6.3386,
-2.4058,
-2.4258
],
[
6.5518,
-2.2318,
0.0969
],
[
2.9569,
0.4728,
-2.3218
],
[
3.1259,
0.4764,
0.1666
],
[
6.9472,
-1.0015,
-2.5485
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.913,
0,
0
],
[
0,
6.1993,
0
],
[
0,
0,
4.5877
]
] | {
"object": {
"SMILES": "CC1CCN(C2(CN)CCCCC2)CC1",
"gap": 7.466804057720001
},
"node": null
} |
[
[
1.4022,
2.5479,
-0.7216
],
[
1.0754,
-0.8407,
-1.2459
],
[
2.3565,
1.8524,
-1.7009
],
[
2.5204,
-0.571,
-1.6798
],
[
5.0865,
0.6556,
1.9366
],
[
4.7355,
-0.5963,
1.1218
],
[
4.5042,
1.9124,
1.2769
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6507000000000005,
0,
0
],
[
0,
5.1795,
0
],
[
0,
0,
6.3384
]
] | {
"object": {
"SMILES": "CCN(CC)C1(CN)CCCCC1",
"gap": 7.35795851752
},
"node": null
} |
[
[
-1.6084,
0.6086,
0.1809
],
[
-0.5985,
1.6782,
0.6338
],
[
-1.4087,
-0.7697,
0.8506
],
[
0.8739,
1.4522,
0.1605
],
[
4.7787,
-2.659,
-2.2183
],
[
3.3486,
-2.6788,
-2.2364
],
[
0.0587,
-1.1052,
1.1915
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.941600000000001,
0,
0
],
[
0,
7.0440000000000005,
0
],
[
0,
0,
5.1059
]
] | {
"object": {
"SMILES": "NC[C@@H](c1cccs1)N1CCCCCC1",
"gap": 5.115740389400001
},
"node": null
} |
[
[
-1.4802,
0.0747,
-0.2285
],
[
-0.7061,
1.3791,
0.0292
],
[
-1.1857,
-1.0533,
0.7779
],
[
0.8416,
1.2898,
-0.157
],
[
-0.3353,
-3.6407,
-3.2504
],
[
0.6328,
-2.8066,
-2.611
],
[
0.284,
-1.1194,
1.2455
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.192399999999999,
0,
0
],
[
0,
7.487299999999999,
0
],
[
0,
0,
6.199
]
] | {
"object": {
"SMILES": "NC[C@H](c1cccs1)N1CCCCCC1",
"gap": 5.2273070681050005
},
"node": null
} |
[
[
1.4048,
0.6162,
0.6858
],
[
8.3,
-3.4771,
-3.1804
],
[
7.5256,
-2.5716,
-3.9108
],
[
8.3709,
-3.3576,
-1.7928
],
[
6.8322,
-1.5531,
-3.2585
],
[
7.6719,
-2.3374,
-1.1418
],
[
2.6825,
1.1348,
-1.4757
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.326099999999999,
0,
0
],
[
0,
6.3968,
0
],
[
0,
0,
6.2867999999999995
]
] | {
"object": {
"SMILES": "CC1CCN([C@H](CN)c2ccccc2)CC1",
"gap": 5.412344486445
},
"node": null
} |
[
[
1.3918,
0.0746,
1.0134
],
[
7.964,
3.2504,
-3.4464
],
[
6.9726,
2.5357,
-4.1235
],
[
8.3086,
2.8836,
-2.1451
],
[
6.3352,
1.4601,
-3.5052
],
[
7.6679,
1.8062,
-1.5294
],
[
2.4366,
0.9205,
-1.1692
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.500599999999999,
0,
0
],
[
0,
7.4412,
0
],
[
0,
0,
6.7399000000000004
]
] | {
"object": {
"SMILES": "CC1CCN([C@@H](CN)c2ccccc2)CC1",
"gap": 5.3497583008300005
},
"node": null
} |
[
[
2.9855,
0.9252,
0.7673
],
[
2.0401,
-0.2015,
1.2234
],
[
1.8871,
-8.3924,
1.4688
],
[
1.96,
-7.8432,
0.1877
],
[
2.7431,
-7.9226,
2.4656
],
[
2.8781,
-6.8304,
-0.0933
],
[
3.6599,
-6.9106,
2.1786
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2381,
0,
0
],
[
0,
11.0783,
0
],
[
0,
0,
5.012700000000001
]
] | {
"object": {
"SMILES": "CCN1CCN([C@H](CN)c2ccccc2)CC1",
"gap": 5.518468888139999
},
"node": null
} |
[
[
2.2514,
-0.7873,
0.3703
],
[
3.2609,
0.3749,
0.4382
],
[
2.8208,
8.2886,
0.1635
],
[
1.798,
8.322,
-0.7812
],
[
3.6811,
7.1875,
0.2002
],
[
1.6378,
7.2682,
-1.6872
],
[
3.5143,
6.137,
-0.6987
],
[
1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2387999999999995,
0,
0
],
[
0,
10.7563,
0
],
[
0,
0,
6.6821
]
] | {
"object": {
"SMILES": "CCN1CCN([C@@H](CN)c2ccccc2)CC1",
"gap": 4.982404602655
},
"node": null
} |
[
[
10.1364,
3.4717,
2.6946
],
[
8.4075,
-4.0172,
-1.8708
],
[
7.0528,
-4.6438,
-1.5145
],
[
8.4943,
-2.5002,
-1.6492
],
[
6.4964,
-4.2926,
-0.1224
],
[
8.7919,
2.6246,
0.719
],
[
8.7763,
1.3293,
2.7374
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.764100000000001,
0,
0
],
[
0,
10.223099999999999,
0
],
[
0,
0,
6.7008
]
] | {
"object": {
"SMILES": "Cc1ccc([C@H](CN)N2CCCCCC2)cc1",
"gap": 5.387854239899999
},
"node": null
} |
[
[
1.0551,
0.8191,
-0.7285
],
[
8.5393,
-4.3192,
0.1568
],
[
8.0613,
-4.4372,
1.6141
],
[
7.3946,
-4.0239,
-0.8289
],
[
7.5216,
-3.1469,
2.2488
],
[
3.1056,
0.5711,
0.748
],
[
3.3678,
0.2802,
-1.615
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.918,
0,
0
],
[
0,
6.8731,
0
],
[
0,
0,
5.8429
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H](CN)N2CCCCCC2)cc1",
"gap": 5.43139245598
},
"node": null
} |
[
[
9.051,
2.6705,
4.106
],
[
8.8771,
-5.6302,
-0.4273
],
[
9.1725,
1.9887,
1.6681
],
[
7.3505,
1.1564,
2.9827
],
[
8.6857,
1.2966,
0.5613
],
[
6.8628,
0.4628,
1.874
],
[
7.2102,
-3.9754,
0.1413
],
[
9.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1609,
0,
0
],
[
0,
9.9399,
0
],
[
0,
0,
7.8266
]
] | {
"object": {
"SMILES": "Cc1ccc([C@H](CN)N2CCN(C)CC2)cc1",
"gap": 5.695342890965001
},
"node": null
} |
[
[
0.9305,
0.3209,
1.0528
],
[
7.9937,
-5.8251,
-0.0751
],
[
3.4249,
0.2552,
1.5213
],
[
2.6827,
-0.1018,
-0.7286
],
[
4.7505,
0.1022,
1.111
],
[
4.0056,
-0.2527,
-1.1382
],
[
7.3363,
-3.9785,
-1.4889
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1582,
0,
0
],
[
0,
8.1995,
0
],
[
0,
0,
5.112299999999999
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H](CN)N2CCN(C)CC2)cc1",
"gap": 5.624593289835
},
"node": null
} |
[
[
2.0545,
1.4306,
-2.8492
],
[
3.0215,
3.4759,
-2.0468
],
[
2.8951,
1.4623,
-3.9664
],
[
3.8676,
3.5269,
-3.1507
],
[
-0.2907,
4.0404,
0.5513
],
[
-0.7302,
3.5595,
-1.7653
],
[
-0.9659,
5.3994,
0.3627
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0821,
0,
0
],
[
0,
6.298699999999999,
0
],
[
0,
0,
6.8055
]
] | {
"object": {
"SMILES": "NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1",
"gap": 5.074923311825001
},
"node": null
} |
[
[
-0.0197,
0.5171,
-1.2808
],
[
0.9684,
0.6361,
0.9035
],
[
-0.7583,
-0.6012,
-0.8939
],
[
0.2389,
-0.4803,
1.3115
],
[
0.6848,
4.1599,
0.639
],
[
-0.2911,
3.7783,
-1.5182
],
[
0.1595,
5.5944,
0.5916
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8184000000000005,
0,
0
],
[
0,
8.758600000000001,
0
],
[
0,
0,
5.2761
]
] | {
"object": {
"SMILES": "NC[C@H](c1ccc(Cl)cc1)N1CCOCC1",
"gap": 5.57289165824
},
"node": null
} |
[
[
1.7514,
-0.6683,
-2.5278
],
[
0.8844,
0.6292,
-0.512
],
[
6.8998,
-0.3758,
-0.8716
],
[
5.5147,
-0.512,
1.0958
],
[
7.9928,
-0.8249,
-0.139
],
[
6.6011,
-0.9553,
1.8417
],
[
2.0636,
0.3877,
-1.4578
],
[... | [
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
] | [
[
9.6808,
0,
0
],
[
0,
3.0478,
0
],
[
0,
0,
6.0949
]
] | {
"object": {
"SMILES": "CC(C)NC(=O)c1ccc(O)cc1",
"gap": 5.564728242725
},
"node": null
} |
[
[
0.7911,
-0.2041,
-0.0105
],
[
7.0094,
1.3647,
0.0125
],
[
5.6407,
3.3317,
0.0827
],
[
8.1177,
2.2071,
0.0378
],
[
6.8169,
4.0796,
0.1043
],
[
2.2614,
0.0834,
-0.0206
],
[
5.7263,
1.9331,
0.035
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.919,
0,
0
],
[
0,
8.0813,
0
],
[
0,
0,
1.7111
]
] | {
"object": {
"SMILES": "Cc1sc(-c2ccncc2)nc1C(=O)O",
"gap": 4.571512688399999
},
"node": null
} |
[
[
10.2944,
2.775,
2.7604
],
[
8.9247,
1.8784,
0.8212
],
[
8.5753,
0.9268,
2.9946
],
[
7.9764,
1.0106,
0.2838
],
[
7.6277,
0.0532,
2.4577
],
[
5.6609,
-2.207,
-1.4526
],
[
7.8398,
-2.3377,
-0.4763
],
[
... | [
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
] | [
[
7.172399999999999,
0,
0
],
[
0,
7.332599999999999,
0
],
[
0,
0,
7.4679
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H](CN)N2CCOCC2)cc1",
"gap": 5.836842093225
},
"node": null
} |
[
[
0.8332,
1.4674,
-0.0437
],
[
2.6161,
-0.2244,
0.5842
],
[
3.0433,
1.2399,
-1.2669
],
[
3.8701,
-0.8099,
0.4161
],
[
4.299,
0.6558,
-1.4375
],
[
5.3529,
-3.0868,
-1.6825
],
[
7.3345,
-3.1552,
-0.3674
],
... | [
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
] | [
[
8.9296,
0,
0
],
[
0,
6.477500000000001,
0
],
[
0,
0,
5.0701
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H](CN)N2CCOCC2)cc1",
"gap": 5.43683473299
},
"node": null
} |
[
[
1.3073,
-0.06,
0.811
],
[
7.6908,
2.8987,
-3.026
],
[
6.6461,
1.9143,
-3.0133
],
[
2.4577,
0.9901,
-1.2239
],
[
2.951,
-1.4097,
-0.5896
],
[
3.9661,
1.0999,
-0.9959
],
[
3.9312,
-1.241,
-1.7576
],
[
... | [
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
] | [
[
8.777000000000001,
0,
0
],
[
0,
6.859299999999999,
0
],
[
0,
0,
5.2663
]
] | {
"object": {
"SMILES": "CC1CCN([C@@H](CN)c2ccco2)CC1",
"gap": 5.893986001829999
},
"node": null
} |
[
[
8.444,
-7.9602,
-4.4572
],
[
9.1383,
-6.7796,
-5.1293
],
[
10.7185,
0.3015,
0.3101
],
[
10.6384,
0.4806,
-1.234
],
[
8.8623,
-4.1535,
-1.7492
],
[
7.3345,
-2.8155,
-3.0123
],
[
8.9967,
-5.0427,
-2.8159
],... | [
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,
1,
1,
1,
1
] | [
[
6.2716,
0,
0
],
[
0,
10.3925,
0
],
[
0,
0,
7.639799999999999
]
] | {
"object": {
"SMILES": "CCOc1ccc([C@H](CN)N2CCCC2)cc1",
"gap": 5.164720882490001
},
"node": null
} |
[
[
2.8866,
2.9462,
0.6586
],
[
1.5184,
1.4727,
-0.8585
],
[
3.2997,
2.945,
-1.8592
],
[
5.1245,
-1.3579,
0.0629
],
[
5.8676,
-2.3119,
0.9385
],
[
5.0709,
0.9695,
-0.1995
],
[
6.7261,
-3.0754,
2.7218
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9967,
0,
0
],
[
0,
8.0139,
0
],
[
0,
0,
7.1621
]
] | {
"object": {
"SMILES": "CC(C)(C)O/C(O)=N\\Cc1nnc(S)o1",
"gap": 6.4763096419
},
"node": null
} |
[
[
-1.5713,
0.4779,
0.0962
],
[
-0.6136,
1.6563,
0.3528
],
[
-1.2969,
-0.773,
0.9543
],
[
0.8776,
1.421,
-0.0505
],
[
4.7654,
-2.5848,
-2.0664
],
[
3.3627,
-2.3859,
-2.2962
],
[
0.203,
-1.0428,
1.1999
],
[... | [
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
] | [
[
8.3386,
0,
0
],
[
0,
6.9202,
0
],
[
0,
0,
5.1861999999999995
]
] | {
"object": {
"SMILES": "NC[C@@H](c1ccco1)N1CCCCCC1",
"gap": 5.570170519735
},
"node": null
} |
[
[
-1.2458,
0.7678,
-0.3521
],
[
-0.447,
1.5451,
0.7082
],
[
-1.4526,
-0.7227,
-0.026
],
[
1.0393,
1.1047,
0.8884
],
[
0.0661,
-5.5299,
-0.947
],
[
1.0489,
-4.5312,
-0.6418
],
[
-0.2258,
-1.4005,
0.6168
],
... | [
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
] | [
[
5.5600000000000005,
0,
0
],
[
0,
9.171299999999999,
0
],
[
0,
0,
5.6828
]
] | {
"object": {
"SMILES": "NC[C@@H](c1ccco1)N1CCCCCC1",
"gap": 5.70350630648
},
"node": null
} |
[
[
-0.745,
0.8813,
0.9989
],
[
4.8789,
1.6606,
-0.0171
],
[
-1.3866,
-0.1621,
0.3453
],
[
0.6313,
1.0824,
0.8831
],
[
3.4468,
1.5753,
0.5604
],
[
5.2778,
0.2512,
-0.4461
],
[
0.7522,
-0.8623,
-0.5623
],
[
... | [
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
] | [
[
8.528599999999999,
0,
0
],
[
0,
5.0099,
0
],
[
0,
0,
4.1821
]
] | {
"object": {
"SMILES": "Nc1cccc(N2CCCS2(=O)=O)c1",
"gap": 5.526632303655001
},
"node": null
} |
[
[
0.7473,
-0.4447,
-0.365
],
[
11.5272,
-4.2523,
-1.9847
],
[
10.9704,
-5.4938,
-1.2709
],
[
11.0022,
-2.9594,
-1.3393
],
[
2.9228,
-1.1843,
0.7032
],
[
3.0025,
0.5575,
-0.9488
],
[
4.3062,
-1.1154,
0.8508
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.3786,
0,
0
],
[
0,
7.7421,
0
],
[
0,
0,
4.6097
]
] | {
"object": {
"SMILES": "Cc1ccc(SCC[C@H]2CCCCN2)cc1",
"gap": 5.4722095335550005
},
"node": null
} |
[
[
12.7053,
3.3505,
-6.6662
],
[
10.8529,
-4.1438,
-0.1317
],
[
10.2915,
-5.5615,
0.0565
],
[
9.863,
-3.2665,
-0.9171
],
[
13.3154,
1.2851,
-5.3313
],
[
11.5988,
1.0938,
-7.0014
],
[
13.1522,
-0.0595,
-5.0023
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.006599999999999,
0,
0
],
[
0,
11.1137,
0
],
[
0,
0,
8.6308
]
] | {
"object": {
"SMILES": "Cc1ccc(SCC[C@@H]2CCCCN2)cc1",
"gap": 5.43139245598
},
"node": null
} |
[
[
-1.4059,
-1.3757,
0.1634
],
[
-1.2202,
1.4024,
0.0882
],
[
-0.038,
-0.7806,
0.0995
],
[
0.0636,
0.6278,
0.0656
],
[
1.2712,
-1.1858,
0.0782
],
[
1.8938,
-2.4098,
0.1522
],
[
1.2915,
1.0848,
0.027
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
5.4114,
0,
0
],
[
0,
5.2212,
0
],
[
0,
0,
1.885
]
] | {
"object": {
"SMILES": "Nc1onc2c1CSC2",
"gap": 6.016437234555001
},
"node": null
} |
[
[
-2.739,
0.4253,
0.1481
],
[
-2.55,
-0.9752,
0.2097
],
[
-1.6508,
1.2673,
0.0572
],
[
-1.283,
-1.5161,
0.18
],
[
6.1917,
0.9266,
-1.2584
],
[
4.8458,
0.6995,
-1.9438
],
[
3.4987,
-1.0088,
-0.0851
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.8729,
0,
0
],
[
0,
5.7659,
0
],
[
0,
0,
3.5937
]
] | {
"object": {
"SMILES": "NCCSCc1nc(O)c2ccccc2n1",
"gap": 4.1361305276
},
"node": null
} |
[
[
2.0423,
3.3751,
0.624
],
[
4.7327,
-0.852,
-3.6264
],
[
3.9465,
-1.9731,
-3.3691
],
[
5.2794,
-0.1107,
-2.5789
],
[
4.2664,
-1.6226,
-0.9905
],
[
3.6091,
1.6987,
0.0105
],
[
3.7278,
-2.3718,
-2.0447
],
... | [
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
] | [
[
4.5777,
0,
0
],
[
0,
8.5313,
0
],
[
0,
0,
6.306
]
] | {
"object": {
"SMILES": "COC/C(O)=N\\c1cccc(C(=O)O)c1",
"gap": 5.0395485112600005
},
"node": null
} |
[
[
5.9766,
-2.2981,
2.1529
],
[
4.3398,
5.0198,
0.2573
],
[
4.2504,
3.6205,
-1.7112
],
[
4.6724,
3.9257,
1.0464
],
[
4.5813,
2.5199,
-0.9343
],
[
5.7145,
-0.0773,
2.9221
],
[
4.1256,
4.8871,
-1.1214
],
[
... | [
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
] | [
[
3.6245000000000003,
0,
0
],
[
0,
10.096499999999999,
0
],
[
0,
0,
7.318
]
] | {
"object": {
"SMILES": "COCC(=O)Nc1ccc(C(=O)O)cc1",
"gap": 4.98512574116
},
"node": null
} |
[
[
0.7676,
-0.0758,
-0.0983
],
[
2.8892,
1.3118,
0.0759
],
[
4.2667,
1.4346,
0.181
],
[
5.7413,
-4.5203,
0.0961
],
[
4.885,
-5.7889,
0.0715
],
[
3.0813,
-1.0841,
0.0099
],
[
7.1795,
-0.6016,
0.3172
],
[
... | [
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
] | [
[
7.959199999999999,
0,
0
],
[
0,
9.086,
0
],
[
0,
0,
2.0629
]
] | {
"object": {
"SMILES": "Cc1ccc2c(c1)=C([N]CCO)N[CH]N=2",
"gap": 4.873559062455
},
"node": null
} |
[
[
0.0938,
4.1384,
0.8706
],
[
-5.3983,
2.5246,
-2.8378
],
[
-6.1037,
2.4726,
-1.4479
],
[
0.1288,
4.3055,
-0.5168
],
[
-0.384,
2.9448,
1.428
],
[
-4.413,
1.3285,
-2.8599
],
[
-5.6729,
1.133,
-0.8223
],
[
... | [
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
] | [
[
7.6946,
0,
0
],
[
0,
7.8584000000000005,
0
],
[
0,
0,
6.1671
]
] | {
"object": {
"SMILES": "O/C(=N/C1CCCC1)[C@@H]1Cc2ccccc2O1",
"gap": 5.7143908605
},
"node": null
} |
[
[
-2.0853,
-0.7564,
-3.9933
],
[
-2.6244,
4.3025,
3.8792
],
[
-1.1408,
4.009,
3.4936
],
[
-3.303,
-1.4273,
-3.8497
],
[
-1.5466,
-0.0261,
-2.9257
],
[
-3.3566,
2.9485,
3.7739
],
[
-1.094,
2.5124,
3.1074
],
... | [
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
] | [
[
4.583,
0,
0
],
[
0,
7.017,
0
],
[
0,
0,
9.8184
]
] | {
"object": {
"SMILES": "O/C(=N/C1CCCC1)[C@H]1Cc2ccccc2O1",
"gap": 5.79602501565
},
"node": null
} |
[
[
7.3252,
5.1075,
-8.1755
],
[
1.9902,
6.3111,
-0.4258
],
[
0.7351,
6.1013,
-1.3271
],
[
2.5396,
4.896,
-0.1407
],
[
0.6845,
4.5801,
-1.6377
],
[
6.7888,
4.036,
-5.3299
],
[
6.2759,
3.6448,
-4.0704
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2924,
0,
0
],
[
0,
3.9626999999999994,
0
],
[
0,
0,
9.9214
]
] | {
"object": {
"SMILES": "CC(=O)c1ccc(C(=O)NC2CCCC2)s1",
"gap": 4.63137773551
},
"node": null
} |
[
[
0.164,
-1.3685,
-0.3769
],
[
1.5567,
2.0563,
1.5361
],
[
7.9651,
-4.0467,
0.2342
],
[
7.8988,
-3.4583,
1.6757
],
[
7.5067,
-2.9059,
-0.7112
],
[
7.6683,
-1.9484,
1.4857
],
[
2.5448,
-1.7913,
-1.1523
],
... | [
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
] | [
[
9.445,
0,
0
],
[
0,
7.7293,
0
],
[
0,
0,
4.1251
]
] | {
"object": {
"SMILES": "COc1cc(/C(O)=N\\C2CCCC2)ccc1C",
"gap": 5.464046118040001
},
"node": null
} |
[
[
4.9111,
3.658,
-3.2857
],
[
7.5658,
-2.7288,
3.0624
],
[
6.1179,
-2.551,
3.6146
],
[
7.4233,
-3.5794,
1.7737
],
[
5.1964,
-3.3243,
2.6419
],
[
5.6673,
0.5353,
-1.0465
],
[
3.8237,
0.967,
-2.2898
],
[
... | [
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
] | [
[
5.3294,
0,
0
],
[
0,
9.2415,
0
],
[
0,
0,
8.905000000000001
]
] | {
"object": {
"SMILES": "CC(=O)c1c[nH]c(C(=O)NC2CCCC2)c1",
"gap": 5.464046118040001
},
"node": null
} |
[
[
3.1008,
0.8358,
3.6251
],
[
2.4578,
1.0288,
-0.2478
],
[
5.5036,
0.6178,
0.933
],
[
2.7156,
0.3954,
2.2082
],
[
7.5184,
6.4565,
-1.339
],
[
7.685,
5.6145,
-2.4392
],
[
6.4386,
6.2498,
-0.4827
],
[
6... | [
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
] | [
[
7.148399999999999,
0,
0
],
[
0,
7.8171,
0
],
[
0,
0,
7.913500000000001
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\[N][C](O)c1ccccc1O",
"gap": 4.770155799265
},
"node": null
} |
[
[
2.0858,
-0.5918,
-1.4196
],
[
-0.0105,
-2.7148,
0.8658
],
[
1.5204,
-0.1476,
-0.0661
],
[
1.5013,
-2.5137,
1.0158
],
[
7.0582,
-4.9848,
1.7783
],
[
6.0915,
-3.9891,
1.664
],
[
8.3875,
-4.6791,
2.0709
],
... | [
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
] | [
[
11.4862,
0,
0
],
[
0,
6.9025,
0
],
[
0,
0,
4.8963
]
] | {
"object": {
"SMILES": "CCC(/C=N/Nc1cccc([N+](=O)[O-])c1)CC",
"gap": 3.4966629789250003
},
"node": null
} |
[
[
2.2097,
1.3548,
1.6373
],
[
0.4401,
-1.5629,
2.1857
],
[
1.3425,
-3.0217,
0.3119
],
[
2.3011,
0.2396,
0.5789
],
[
7.8314,
-3.9244,
2.4395
],
[
6.4567,
-3.7633,
2.2877
],
[
8.7172,
-2.9182,
2.0571
],
[
... | [
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
] | [
[
10.5311,
0,
0
],
[
0,
7.1532,
0
],
[
0,
0,
3.5541
]
] | {
"object": {
"SMILES": "CC/C(=N/Nc1cccc([N+](=O)[O-])c1)C(C)C",
"gap": 3.502105255935
},
"node": null
} |
[
[
0.6035,
1.4643,
-0.6502
],
[
1.3659,
0.1323,
-0.6413
],
[
-0.522,
1.4655,
0.3937
],
[
-1.0003,
-6.5796,
2.2835
],
[
0.4244,
-1.0751,
-0.8592
],
[
-1.4828,
0.28,
0.1754
],
[
-0.5304,
-5.5272,
1.5023
],
[... | [
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
] | [
[
6.2164,
0,
0
],
[
0,
9.9754,
0
],
[
0,
0,
6.8476
]
] | {
"object": {
"SMILES": "O=[N+]([O-])c1cccc(NN=C2CCCCC2)c1",
"gap": 3.496662978925
},
"node": null
} |
[
[
4.2065,
-3.4409,
-7.5302
],
[
6.4028,
-5.0846,
-2.4918
],
[
5.4911,
-3.0851,
-6.7724
],
[
5.3789,
-3.1892,
-5.2427
],
[
-0.6146,
-3.5472,
-2.1999
],
[
5.1726,
-4.6312,
-4.7227
],
[
0.5571,
-3.6937,
-2.9376
... | [
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
] | [
[
8.765,
0,
0
],
[
0,
4.0355,
0
],
[
0,
0,
10.4895
]
] | {
"object": {
"SMILES": "CCCC/C(C)=N\\Nc1cccc([N+](=O)[O-])c1",
"gap": 3.51571094846
},
"node": null
} |
[
[
-1.5573,
0.8682,
-1.0332
],
[
-5.9314,
-5.7076,
-1.2214
],
[
-2.2189,
-0.1801,
-0.3957
],
[
-1.8762,
2.1965,
-0.7549
],
[
-5.6204,
-4.7412,
-0.2184
],
[
-5.4178,
-5.2257,
-2.3897
],
[
-3.5756,
1.4164,
0.815... | [
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
] | [
[
5.699999999999999,
0,
0
],
[
0,
11.3638,
0
],
[
0,
0,
5.5082
]
] | {
"object": {
"SMILES": "O=[N+]([O-])c1cccc(N/N=C/c2ccco2)c1",
"gap": 2.9388295854000006
},
"node": null
} |
[
[
5.3062,
-2.4058,
2.006
],
[
6.5284,
0.4229,
-1.6943
],
[
5.2869,
-1.9718,
0.5376
],
[
-0.6013,
-0.2716,
-2.2662
],
[
5.2298,
-0.4358,
0.3725
],
[
0.5692,
-0.4259,
-1.528
],
[
-0.5602,
0.1544,
-3.5926
],
... | [
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
] | [
[
8.826500000000001,
0,
0
],
[
0,
4.7841000000000005,
0
],
[
0,
0,
8.7024
]
] | {
"object": {
"SMILES": "CCC/C(C)=N\\Nc1cccc([N+](=O)[O-])c1",
"gap": 3.529316640985
},
"node": null
} |
[
[
2.309,
-1.6679,
-1.03
],
[
2.0789,
-1.1049,
0.1559
],
[
5.6702,
-7.01,
3.1756
],
[
6.9105,
-6.5005,
3.5698
],
[
4.6923,
-6.1624,
2.6389
],
[
7.208,
-5.1388,
3.4395
],
[
3.1333,
-0.5626,
1.0929
],
[
... | [
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
] | [
[
7.1101,
0,
0
],
[
0,
8.579799999999999,
0
],
[
0,
0,
5.6375
]
] | {
"object": {
"SMILES": "C=CC/N=C(/O)[C@H]1Cc2ccccc2O1",
"gap": 5.79602501565
},
"node": null
} |
[
[
8.0428,
0.8529,
-0.7534
],
[
8.3619,
0.5151,
-2.0026
],
[
0.4617,
1.5679,
-4.5377
],
[
0.9878,
2.8444,
-4.3191
],
[
1.2818,
0.4375,
-4.426
],
[
2.3337,
3.0268,
-3.9823
],
[
7.6683,
-0.5581,
-2.8035
],
[... | [
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
] | [
[
9.7609,
0,
0
],
[
0,
5.4049,
0
],
[
0,
0,
5.9268
]
] | {
"object": {
"SMILES": "C=CC/N=C(/O)[C@@H]1Cc2ccccc2O1",
"gap": 5.67629492143
},
"node": null
} |
[
[
5.4781,
-3.5402,
-0.1015
],
[
5.3803,
-3.0928,
3.9725
],
[
4.2729,
-3.2458,
0.3854
],
[
3.4033,
-2.0577,
7.9005
],
[
2.9434,
-0.737,
8.0496
],
[
4.0123,
-2.4677,
6.7223
],
[
3.0888,
0.1879,
7.0215
],
[
... | [
6,
6,
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
] | [
[
4.0569,
0,
0
],
[
0,
5.7049,
0
],
[
0,
0,
9.5547
]
] | {
"object": {
"SMILES": "C=CC/N=C(/O)c1sc2ccccc2c1C",
"gap": 4.92526069405
},
"node": null
} |
[
[
-1.3308,
0.6011,
-0.4833
],
[
-1.2524,
-0.6474,
0.0319
],
[
-0.6296,
1.6124,
0.3725
],
[
6.9904,
-1.6964,
-2.7134
],
[
-0.0923,
-1.3964,
-0.54
],
[
0.8013,
0.9078,
0.6086
],
[
7.5354,
-1.3356,
-3.9483
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9059,
0,
0
],
[
0,
4.9787,
0
],
[
0,
0,
8.0456
]
] | {
"object": {
"SMILES": "Clc1cccc(N/N=C/C2C[CH][CH]CC2)c1",
"gap": 4.26674517584
},
"node": null
} |
[
[
-1.1587,
-0.8588,
0.3969
],
[
-0.1877,
-1.533,
-0.261
],
[
-1.5659,
0.3937,
-0.3187
],
[
4.1412,
6.1893,
0.3656
],
[
1.1698,
-1.1465,
0.2418
],
[
-0.1368,
1.0775,
-0.6111
],
[
4.2782,
6.6435,
1.6783
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0139,
0,
0
],
[
0,
9.1455,
0
],
[
0,
0,
6.055499999999999
]
] | {
"object": {
"SMILES": "Clc1cccc(N/N=C\\C2C[CH][CH]CC2)c1",
"gap": 4.34293705398
},
"node": null
} |
[
[
-0.7738,
-1.3609,
-0.0629
],
[
0.3778,
-1.1441,
0.9406
],
[
0.5427,
5.867,
-2.6131
],
[
1.7674,
6.5311,
-2.505
],
[
-1.2747,
0.0661,
-0.3571
],
[
1.0804,
0.1404,
0.4472
],
[
0.3344,
4.6164,
-2.0402
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3293,
0,
0
],
[
0,
9.5236,
0
],
[
0,
0,
5.1012
]
] | {
"object": {
"SMILES": "Clc1cccc(NN=C2CCCC2)c1",
"gap": 4.94702980209
},
"node": null
} |
[
[
-1.9719,
0.8761,
1.2533
],
[
-0.6517,
1.6125,
1.523
],
[
-1.9816,
-0.0647,
0.0419
],
[
0.5462,
0.7064,
1.8612
],
[
4.6408,
-1.9867,
-4.2811
],
[
3.9334,
-2.8964,
-5.0693
],
[
-0.984,
-1.2432,
0.1207
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6468,
0,
0
],
[
0,
6.6714,
0
],
[
0,
0,
8.5189
]
] | {
"object": {
"SMILES": "Clc1cccc(NN=C2CCCCCC2)c1",
"gap": 4.9960102951800005
},
"node": null
} |
[
[
7.2752,
0.3871,
0.952
],
[
1.9641,
3.3863,
-4.2095
],
[
6.4907,
0.5613,
-0.1115
],
[
3.6126,
7.7737,
-4.3642
],
[
2.9915,
6.5355,
-4.4812
],
[
4.6312,
8.0021,
-3.4176
],
[
5.0492,
0.9902,
-0.0402
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.316000000000001,
0,
0
],
[
0,
8.9087,
0
],
[
0,
0,
7.2446
]
] | {
"object": {
"SMILES": "C=CCNC(=O)c1oc2c(F)cccc2c1C",
"gap": 4.884443616475
},
"node": null
} |
[
[
7.7735,
0.5111,
-0.4138
],
[
1.6302,
4.5664,
2.6488
],
[
6.8298,
0.9718,
0.4072
],
[
3.9969,
8.8106,
0.3148
],
[
4.593,
7.6034,
-0.042
],
[
5.3865,
1.1577,
0.0205
],
[
2.3594,
7.6746,
1.7479
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.163,
0,
0
],
[
0,
9.781799999999999,
0
],
[
0,
0,
5.0933
]
] | {
"object": {
"SMILES": "C=CCNC(=O)c1oc2ccc(F)cc2c1C",
"gap": 4.879001339465001
},
"node": null
} |
[
[
-1.3208,
-0.44,
0.9935
],
[
-0.7003,
-1.655,
0.8822
],
[
-0.3469,
0.3999,
1.712
],
[
0.7497,
-1.7216,
1.1174
],
[
-0.4823,
6.5545,
-2.8648
],
[
-1.8048,
6.2312,
-0.8575
],
[
0.1946,
5.3663,
-2.6019
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4620999999999995,
0,
0
],
[
0,
10.816099999999999,
0
],
[
0,
0,
6.399900000000001
]
] | {
"object": {
"SMILES": "F[C]1[CH][CH][CH][CH][C]1/C=N/Nc1ccc(F)cc1",
"gap": 2.593244995265
},
"node": null
} |
[
[
-2.2619,
-2.4762,
1.103
],
[
-3.0142,
-1.2534,
0.5508
],
[
-1.2538,
-3.1905,
0.1875
],
[
-2.1858,
-0.0036,
0.1801
],
[
-0.0156,
-2.4,
-0.2862
],
[
-1.0574,
0.3661,
1.19
],
[
0.7047,
-1.5342,
0.789
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9796,
0,
0
],
[
0,
10.1064,
0
],
[
0,
0,
4.380000000000001
]
] | {
"object": {
"SMILES": "Fc1ccc(NN=C2CCCCCCC2)cc1",
"gap": 4.927981832555001
},
"node": null
} |
[
[
1.0997,
0.2332,
-1.4719
],
[
2.7513,
-3.9656,
-3.2011
],
[
2.9423,
-3.0675,
-2.1124
],
[
3.2338,
-1.1328,
4.2972
],
[
3.6291,
-3.5136,
4.0727
],
[
2.9537,
-1.0447,
2.9354
],
[
3.3473,
-3.4251,
2.7113
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8345000000000002,
0,
0
],
[
0,
5.7123,
0
],
[
0,
0,
10.9179
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccc(F)cc1)c1cccs1",
"gap": 3.872180092615
},
"node": null
} |
[
[
0.5317,
-1.2064,
1.1235
],
[
2.2022,
0.6184,
0.5602
],
[
2.4053,
-1.6365,
-0.5429
],
[
6.7274,
1.9801,
-5.5102
],
[
6.9599,
4.1354,
-4.4289
],
[
3.6543,
0.9764,
0.1715
],
[
3.8638,
-1.3248,
-0.927
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0675,
0,
0
],
[
0,
7.8697,
0
],
[
0,
0,
8.619299999999999
]
] | {
"object": {
"SMILES": "CC1CCC(=NNc2ccc(F)cc2)CC1",
"gap": 4.91437614003
},
"node": null
} |
[
[
1.2993,
1.1732,
2.8599
],
[
8.5528,
-1.7857,
-0.3494
],
[
9.0412,
-0.2444,
-2.181
],
[
7.26,
-1.2826,
-0.2768
],
[
7.7535,
0.2669,
-2.1046
],
[
3.6027,
1.3852,
-1.472
],
[
2.7176,
-0.7354,
-0.4827
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.2987,
0,
0
],
[
0,
5.0441,
0
],
[
0,
0,
6.6042000000000005
]
] | {
"object": {
"SMILES": "[CH2][C][N][C](C=S)C[N]Nc1ccc(F)cc1",
"gap": 0.8000147204700006
},
"node": null
} |
[
[
1.8269,
2.1598,
1.4281
],
[
2.5539,
-4.2248,
5.9031
],
[
7.1844,
-2.1196,
2.0398
],
[
2.5533,
2.1228,
2.762
],
[
4.3782,
-5.5984,
4.7721
],
[
5.4872,
-5.7279,
3.9966
],
[
4.2721,
-3.2343,
4.3466
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9361999999999995,
0,
0
],
[
0,
9.7405,
0
],
[
0,
0,
6.315799999999999
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\N/C(C)=C1\\C=C(C)C=CC1=O",
"gap": 3.317067837595
},
"node": null
} |
[
[
7.1176,
3.0013,
0.1587
],
[
4.9466,
-2.4636,
2.5813
],
[
4.4022,
-5.3244,
3.2842
],
[
5.7318,
2.8418,
0.765
],
[
3.1814,
-4.4561,
-0.0482
],
[
2.9983,
-6.7321,
1.0537
],
[
3.7362,
-2.0143,
-0.439
],
[
... | [
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
] | [
[
5.0908999999999995,
0,
0
],
[
0,
11.8327,
0
],
[
0,
0,
6.4016
]
] | {
"object": {
"SMILES": "CCO[C](O)[N][N][CH]c1cc(C#N)n(C)c1C",
"gap": 4.7293387216900005
},
"node": null
} |
[
[
2.6368,
-4.1635,
-1.4651
],
[
7.1914,
-1.3299,
2.4571
],
[
1.9882,
-3.5754,
-0.2264
],
[
5.6444,
0.1051,
6.4006
],
[
5.0305,
-0.9003,
7.1495
],
[
5.8815,
-0.0894,
5.04
],
[
4.6576,
-2.0957,
6.5347
],
[
... | [
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
] | [
[
6.5945,
0,
0
],
[
0,
5.9506000000000006,
0
],
[
0,
0,
10.299900000000001
]
] | {
"object": {
"SMILES": "CCO[C](O)[N]/N=C(/C)c1ccccc1F",
"gap": 5.123903804915
},
"node": null
} |
[
[
5.767,
-0.8529,
-2.1105
],
[
4.6295,
-5.423,
4.3629
],
[
6.2297,
-4.7168,
1.9651
],
[
2.3171,
-0.9597,
4.1908
],
[
6.5918,
0.1535,
-1.3269
],
[
3.5404,
-3.1569,
4.1723
],
[
5.0217,
-2.5064,
1.9496
],
[
... | [
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
] | [
[
6.0504,
0,
0
],
[
0,
9.601099999999999,
0
],
[
0,
0,
8.3636
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\[N][CH]c1cc(C)c(C)cc1C",
"gap": 4.356542746505
},
"node": null
} |
[
[
4.7706,
2.504,
-0.2277
],
[
3.9949,
1.8969,
0.9288
],
[
8.2163,
-2.9449,
-3.9164
],
[
6.7511,
-2.9737,
-4.3749
],
[
8.4226,
-3.8096,
-2.6619
],
[
5.7963,
-2.5709,
-3.2405
],
[
7.848,
-2.0998,
-0.8346
],
... | [
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,
1,
1,
1,
1
] | [
[
8.1396,
0,
0
],
[
0,
8.079,
0
],
[
0,
0,
6.8747
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\N=C1\\CC[C@@H]2CCCC[C@@H]2C1",
"gap": 5.815072985185001
},
"node": null
} |
[
[
-4.9607,
-2.4083,
1.8027
],
[
-3.8944,
-1.4382,
1.324
],
[
-6.5264,
3.5712,
-4.3803
],
[
-5.4727,
2.643,
-5.0028
],
[
-7.875,
2.8517,
-4.2163
],
[
-5.3304,
1.3349,
-4.209
],
[
-7.5204,
1.7495,
-1.9243
],
... | [
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,
1,
1,
1,
1
] | [
[
6.133699999999999,
0,
0
],
[
0,
7.8385,
0
],
[
0,
0,
8.7236
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\N=C1\\CC[C@H]2CCCC[C@H]2C1",
"gap": 5.8041884311650005
},
"node": null
} |
[
[
-5.5902,
-2.6515,
-3.8116
],
[
-4.9121,
-2.9236,
-2.48
],
[
-8.3694,
4.9533,
-0.2391
],
[
-7.1612,
4.986,
0.7091
],
[
-7.9417,
4.6689,
-1.6888
],
[
-6.33,
3.6964,
0.6078
],
[
-7.9559,
2.1016,
-1.6601
],
... | [
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,
1,
1,
1,
1
] | [
[
7.3824,
0,
0
],
[
0,
9.9016,
0
],
[
0,
0,
6.385199999999999
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\[N][C]1CC[C@H]2CCCC[C@H]2C1",
"gap": 5.809630708175
},
"node": null
} |
[
[
2.5506,
-1.5575,
3.3731
],
[
5.9646,
3.2047,
-3.7417
],
[
5.18,
3.8925,
1.3132
],
[
5.8195,
6.4864,
-0.1681
],
[
4.0548,
-1.3429,
3.2974
],
[
5.2549,
1.592,
-1.061
],
[
5.797,
3.7366,
-2.3501
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7335,
0,
0
],
[
0,
9.7592,
0
],
[
0,
0,
8.6955
]
] | {
"object": {
"SMILES": "CCO[C](O)[N][N][CH]c1c(C)nn(C)c1C",
"gap": 4.775598076275
},
"node": null
} |
[
[
1.2888,
-2.2185,
1.6027
],
[
6.5112,
1.957,
-6.5146
],
[
1.7514,
0.8117,
-5.2012
],
[
2.7503,
-2.2178,
2.004
],
[
5.9863,
0.9234,
-4.2757
],
[
3.6718,
0.3647,
-3.6334
],
[
5.5873,
-0.0682,
-2.0984
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8592,
0,
0
],
[
0,
6.2193000000000005,
0
],
[
0,
0,
10.357
]
] | {
"object": {
"SMILES": "CCO/C(O)=N\\NC=C1C=C(C)C(=O)C(C)=C1",
"gap": 3.4667304553700005
},
"node": null
} |
[
[
5.573,
-2.2993,
-2.0452
],
[
0.4409,
0.4992,
6.4752
],
[
4.9987,
-2.9603,
5.1807
],
[
5.3323,
0.7546,
3.8815
],
[
4.5664,
-2.9684,
-1.1288
],
[
1.8812,
-1.5519,
6.8822
],
[
2.9707,
-2.3644,
6.5634
],
[
... | [
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
] | [
[
6.8469,
0,
0
],
[
0,
5.6508,
0
],
[
0,
0,
10.731
]
] | {
"object": {
"SMILES": "CCO[C](O)[N][N][C](C)c1cc(C)ccc1C",
"gap": 5.635477843855
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.