position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.2489,
0.1554,
-0.3706
],
[
4.122,
-1.6346,
2.4736
],
[
3.6252,
-0.8169,
1.49
],
[
3.2762,
-4.9446,
1.3621
],
[
3.2604,
-3.5634,
1.1724
],
[
3.9408,
-3.034,
2.3242
],
[
2.9415,
-1.326,
0.3393
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1882,
0,
0
],
[
0,
6.8757,
0
],
[
0,
0,
4.5564
]
] | {
"object": {
"SMILES": "COc1ccc2n[nH]cc2c1Cl",
"gap": 4.563349272885
},
"node": null
} |
[
[
1.2542,
-0.1827,
0.3082
],
[
5.6183,
-2.9619,
0.2479
],
[
4.691,
3.1632,
-0.1316
],
[
3.4138,
3.6587,
-0.0909
],
[
3.6882,
-0.8989,
0.2156
],
[
2.7292,
0.1118,
0.1999
],
[
4.5904,
1.7366,
-0.0248
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6876999999999995,
0,
0
],
[
0,
8.2305,
0
],
[
0,
0,
1.787
]
] | {
"object": {
"SMILES": "COc1cc(C)c2[nH]ccc2c1Br",
"gap": 4.879001339465
},
"node": null
} |
[
[
3.0601,
0.8669,
0.2493
],
[
5.4788,
-4.9772,
-0.8118
],
[
6.767,
-4.5249,
-0.604
],
[
3.2945,
-3.623,
-0.2948
],
[
4.6374,
-3.8977,
-0.3991
],
[
2.865,
-2.3673,
0.2083
],
[
5.5909,
-2.8834,
0.0252
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9934,
0,
0
],
[
0,
7.7082,
0
],
[
0,
0,
2.3183
]
] | {
"object": {
"SMILES": "COc1[nH]c2nccc-2cc1[N+](=O)[O-]",
"gap": 3.6490467352049993
},
"node": null
} |
[
[
3.1305,
-1.2399,
0.225
],
[
2.4945,
2.3517,
0.0847
],
[
4.4698,
1.0849,
-0.6506
],
[
5.0683,
5.9399,
-1.4933
],
[
3.1981,
1.1265,
-0.0859
],
[
3.0659,
3.5359,
-0.3101
],
[
5.0155,
2.3202,
-1.0407
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
5.4576,
0,
0
],
[
0,
9.0433,
0
],
[
0,
0,
2.6852
]
] | {
"object": {
"SMILES": "COc1cc(F)c2c(C#N)n[nH]c2c1",
"gap": 4.927981832555
},
"node": null
} |
[
[
2.1586,
0.7972,
-0.7071
],
[
5.3035,
-4.612,
-1.4736
],
[
6.5212,
-3.9578,
-1.6158
],
[
3.068,
-3.5164,
-0.6368
],
[
4.4001,
-3.6137,
-1.0143
],
[
2.5348,
-2.2828,
-0.2035
],
[
5.2375,
-2.4248,
-0.9383
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7242,
0,
0
],
[
0,
7.3897,
0
],
[
0,
0,
2.8837
]
] | {
"object": {
"SMILES": "COc1[nH]c2nccc-2cc1N",
"gap": 3.94020855524
},
"node": null
} |
[
[
1.1282,
-0.2453,
-0.0795
],
[
2.8258,
-4.9737,
-0.2955
],
[
4.5784,
0.9777,
0.1445
],
[
3.2202,
1.1786,
0.0988
],
[
5.894,
-1.3112,
0.0449
],
[
4.7905,
-0.4369,
0.0558
],
[
5.6672,
-2.6776,
-0.0597
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9171,
0,
0
],
[
0,
8.158,
0
],
[
0,
0,
1.9528
]
] | {
"object": {
"SMILES": "COc1nc2c(ccn2C)cc1N",
"gap": 4.677637090095
},
"node": null
} |
[
[
3.129,
-1.3693,
0.2123
],
[
6.575,
-1.6696,
3.1744
],
[
5.3725,
2.9597,
2.9356
],
[
6.1635,
1.9501,
3.4527
],
[
2.7225,
2.4547,
0.5216
],
[
2.5683,
0.0163,
-0.0389
],
[
3.1692,
1.1536,
0.6842
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.677200000000001,
0,
0
],
[
0,
6.5459,
0
],
[
0,
0,
4.9955
]
] | {
"object": {
"SMILES": "COc1ccc2[nH]cc(C(C)=O)c2n1",
"gap": 4.884443616475
},
"node": null
} |
[
[
2.922,
-0.9469,
0.3083
],
[
4.3473,
3.4843,
-3.9917
],
[
2.812,
2.5076,
-0.8523
],
[
4.2138,
1.1373,
-2.8356
],
[
4.0058,
2.5126,
-3.0009
],
[
3.2842,
3.1921,
-1.9701
],
[
3.8441,
4.6881,
-3.5588
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6302000000000003,
0,
0
],
[
0,
9.2651,
0
],
[
0,
0,
6.5271
]
] | {
"object": {
"SMILES": "COC1=N[CH]c2cc(C(=O)O)[nH]c2[CH]1",
"gap": 4.144293943115
},
"node": null
} |
[
[
1.0507,
-0.0625,
-0.0441
],
[
2.5279,
-3.1744,
0.6217
],
[
5.5811,
2.3777,
0.1075
],
[
6.818,
1.816,
-0.0691
],
[
3.2118,
1.2481,
0.0694
],
[
2.5582,
0.031,
-0.0874
],
[
4.6136,
1.32,
-0.0018
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.190300000000001,
0,
0
],
[
0,
7.453799999999999,
0
],
[
0,
0,
2.4079
]
] | {
"object": {
"SMILES": "COc1c(C)cc2cc[nH]c2c1Cl",
"gap": 5.194653406044999
},
"node": null
} |
[
[
2.6079,
0.4694,
0.7072
],
[
3.8439,
-3.8059,
-2.8249
],
[
4.7287,
-3.7157,
-3.8905
],
[
2.822,
-1.7711,
-1.5188
],
[
3.58,
-2.4597,
-2.4503
],
[
2.8449,
-0.3587,
-1.4903
],
[
3.628,
0.336,
-2.4053
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2956000000000003,
0,
0
],
[
0,
6.7712,
0
],
[
0,
0,
5.7366
]
] | {
"object": {
"SMILES": "COc1cc2ccnc-2[nH]c1Cl",
"gap": 3.967419940290001
},
"node": null
} |
[
[
3.1043,
0.7291,
-0.3662
],
[
4.5842,
-1.6025,
-0.9583
],
[
2.6355,
-2.8829,
-0.2216
],
[
4.0241,
-6.1811,
-0.7783
],
[
6.3635,
-5.9464,
-1.6705
],
[
5.0956,
-5.4104,
-1.1827
],
[
3.2656,
-1.6585,
-0.4543
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.495900000000001,
0,
0
],
[
0,
8.7094,
0
],
[
0,
0,
2.2045
]
] | {
"object": {
"SMILES": "COc1cc(F)c2c(C=O)c[nH]c2c1",
"gap": 4.43545576315
},
"node": null
} |
[
[
1.4418,
-0.7551,
-0.6006
],
[
5.1199,
-2.1679,
4.4417
],
[
4.6559,
-3.4481,
4.3076
],
[
3.8001,
0.4012,
1.93
],
[
2.8808,
-1.8417,
1.5699
],
[
2.9705,
-0.4978,
1.2151
],
[
4.4954,
-1.3939,
3.4073
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1876,
0,
0
],
[
0,
5.779999999999999,
0
],
[
0,
0,
6.552700000000001
]
] | {
"object": {
"SMILES": "COc1cc(F)c2cc[nH]c2c1",
"gap": 5.31166236176
},
"node": null
} |
[
[
3.4056,
0.2819,
-0.2079
],
[
4.3816,
1.6501,
-3.5746
],
[
3.4957,
-4.6603,
-3.1888
],
[
4.5607,
-4.9743,
-4.0202
],
[
2.9796,
-2.2783,
-2.204
],
[
3.6276,
-3.2661,
-2.9304
],
[
3.4747,
-0.9597,
-2.2126
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9743999999999997,
0,
0
],
[
0,
8.4927,
0
],
[
0,
0,
5.026300000000001
]
] | {
"object": {
"SMILES": "COc1cc2ccnc-2[nH]c1OC",
"gap": 4.07626548049
},
"node": null
} |
[
[
2.3151,
1.0604,
0.2881
],
[
3.1841,
-1.9438,
-1.5897
],
[
4.2687,
0.1558,
-3.0772
],
[
4.8682,
-3.1522,
-4.5568
],
[
4.4341,
-1.1506,
-3.545
],
[
3.872,
-2.1992,
-2.768
],
[
5.0577,
-1.7963,
-4.6714
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4830000000000005,
0,
0
],
[
0,
5.9517999999999995,
0
],
[
0,
0,
7.8469999999999995
]
] | {
"object": {
"SMILES": "COC1=N[CH]c2c([N+](=O)[O-])c[nH]c2[CH]1",
"gap": 3.8694589541100006
},
"node": null
} |
[
[
1.1008,
-0.1928,
-0.4938
],
[
3.914,
-0.9162,
1.7565
],
[
4.6065,
-1.9735,
2.3316
],
[
2.7134,
-4.8175,
0.9078
],
[
3.282,
-3.4792,
1.3233
],
[
2.8221,
-1.1532,
0.8973
],
[
1.5895,
-4.3418,
0.0048
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1794,
0,
0
],
[
0,
6.9241,
0
],
[
0,
0,
4.3870000000000005
]
] | {
"object": {
"SMILES": "COc1ccnc2c1N=C(O)C2",
"gap": 5.167442020995001
},
"node": null
} |
[
[
0.6793,
-0.1694,
0.0168
],
[
7.2285,
-1.043,
0.0303
],
[
2.9568,
-1.2473,
0.032
],
[
4.3695,
-1.248,
0.0325
],
[
3.6864,
3.2816,
-0.0344
],
[
1.1997,
3.1961,
-0.0324
],
[
2.1859,
-0.0906,
0.0156
],
[
... | [
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
] | [
[
8.0186,
0,
0
],
[
0,
6.6181,
0
],
[
0,
0,
1.8025
]
] | {
"object": {
"SMILES": "COc1ccc(C)c2c(C=O)c[nH]c12",
"gap": 4.52253219531
},
"node": null
} |
[
[
4.268,
0.2999,
1.1255
],
[
4.0492,
1.5002,
-3.8982
],
[
4.0456,
2.9847,
-2.0085
],
[
4.0076,
2.7985,
-3.3872
],
[
4.127,
0.4464,
-2.999
],
[
4.1619,
0.7084,
-1.6124
],
[
4.1841,
-1.3429,
-3.6707
],
[
... | [
6,
6,
6,
6,
6,
6,
35,
17,
7,
16,
1,
1,
1,
1,
1
] | [
[
1.7798999999999996,
0,
0
],
[
0,
5.5159,
0
],
[
0,
0,
6.8753
]
] | {
"object": {
"SMILES": "CSc1ncc(Cl)cc1Br",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
0.9673,
0.3398,
-0.1666
],
[
3.5484,
-3.6925,
0.256
],
[
3.2507,
1.4358,
-0.1484
],
[
5.2232,
0.0891,
0.0438
],
[
5.4862,
2.5726,
-0.1304
],
[
2.4707,
0.2879,
-0.0978
],
[
4.6497,
1.3594,
-0.0783
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1913,
0,
0
],
[
0,
8.1786,
0
],
[
0,
0,
2.1746
]
] | {
"object": {
"SMILES": "CSc1ncc(C=O)cc1C",
"gap": 4.4082443781
},
"node": null
} |
[
[
0.7782,
0.0582,
0.1023
],
[
7.0231,
2.1647,
-0.0744
],
[
3.0101,
1.2108,
0.0428
],
[
4.4268,
-1.1029,
-0.007
],
[
2.4002,
-2.5203,
0.044
],
[
2.2884,
0.024,
0.0584
],
[
3.0291,
-1.1844,
0.0323
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2879000000000005,
0,
0
],
[
0,
6.6475,
0
],
[
0,
0,
1.9689
]
] | {
"object": {
"SMILES": "CSc1cc(C)c(C=O)cn1",
"gap": 4.318446807435
},
"node": null
} |
[
[
1.4908,
0.5496,
-0.8701
],
[
4.5484,
1.9899,
3.0333
],
[
3.0351,
3.3286,
1.7875
],
[
3.9767,
3.258,
2.8218
],
[
4.1678,
0.9129,
2.2497
],
[
3.2057,
1.1014,
1.2332
],
[
4.3724,
4.5198,
3.6822
],
[
4.... | [
6,
6,
6,
6,
6,
6,
5,
17,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5899,
0,
0
],
[
0,
6.1891,
0
],
[
0,
0,
5.7489
]
] | {
"object": {
"SMILES": "CSc1ncc(B(O)O)cc1Cl",
"gap": 4.96879891013
},
"node": null
} |
[
[
0.9514,
0.2024,
0.4289
],
[
3.3526,
-3.7845,
-0.7697
],
[
3.2412,
1.2705,
0.2267
],
[
5.1201,
-0.0473,
-0.3724
],
[
2.431,
0.1429,
0.1546
],
[
4.6231,
1.2175,
-0.0392
],
[
3.0776,
-1.0683,
-0.197
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.376799999999999,
0,
0
],
[
0,
8.2609,
0
],
[
0,
0,
3.221
]
] | {
"object": {
"SMILES": "CSc1ncc(B(O)O)cc1C",
"gap": 5.113019250895
},
"node": null
} |
[
[
0.823,
0.5001,
0.1964
],
[
7.1282,
2.3309,
-0.3973
],
[
3.0995,
1.5431,
0.0223
],
[
4.3544,
-0.794,
-0.4994
],
[
2.3084,
0.4023,
-0.0368
],
[
2.9667,
-0.8212,
-0.3326
],
[
4.4884,
1.4554,
-0.1824
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.521199999999999,
0,
0
],
[
0,
6.282299999999999,
0
],
[
0,
0,
2.8748
]
] | {
"object": {
"SMILES": "CSc1cc(C)c(C(=O)O)cn1",
"gap": 4.802809461325001
},
"node": null
} |
[
[
0.7968,
0.5665,
0.2448
],
[
2.6322,
-3.4137,
-1.7286
],
[
3.2085,
1.3292,
0.2212
],
[
4.9176,
-0.126,
-0.6381
],
[
2.2565,
0.352,
-0.0565
],
[
4.5518,
1.0885,
-0.0718
],
[
2.7334,
-0.8518,
-0.6321
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
35,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7707999999999995,
0,
0
],
[
0,
6.672,
0
],
[
0,
0,
3.6088
]
] | {
"object": {
"SMILES": "CSc1ncc(Br)cc1C",
"gap": 5.113019250895
},
"node": null
} |
[
[
0.7726,
0.1127,
-0.4038
],
[
6.8498,
2.4975,
0.4699
],
[
2.9249,
1.3565,
-0.095
],
[
4.3956,
-0.8827,
0.2435
],
[
2.2647,
0.1337,
-0.1508
],
[
3.0211,
-1.0544,
0.0328
],
[
4.3131,
1.3886,
0.1207
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1391,
0,
0
],
[
0,
6.9323999999999995,
0
],
[
0,
0,
2.9422
]
] | {
"object": {
"SMILES": "CSc1cc(C)c(B(O)O)cn1",
"gap": 5.08308672734
},
"node": null
} |
[
[
1.1465,
-0.272,
0.7984
],
[
4.4397,
-3.7532,
1.145
],
[
4.5215,
1.2388,
-0.1644
],
[
5.3136,
0.1151,
-0.0059
],
[
2.6145,
-0.0456,
0.4982
],
[
3.134,
1.2012,
0.09
],
[
4.6837,
-1.0673,
0.4127
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8844,
0,
0
],
[
0,
9.0257,
0
],
[
0,
0,
2.8630999999999998
]
] | {
"object": {
"SMILES": "CSc1ccc(B(O)O)c(C)n1",
"gap": 5.009615987705001
},
"node": null
} |
[
[
1.2743,
-0.2529,
0.4384
],
[
4.8312,
-3.1922,
1.9051
],
[
4.6103,
1.4358,
-0.3818
],
[
5.4736,
0.4615,
0.0958
],
[
2.7421,
0.0462,
0.2947
],
[
3.234,
1.2238,
-0.2801
],
[
4.9108,
-0.6955,
0.6599
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
35,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.778,
0,
0
],
[
0,
6.5785,
0
],
[
0,
0,
3.6327
]
] | {
"object": {
"SMILES": "CSc1ccc(Br)c(C)n1",
"gap": 5.08308672734
},
"node": null
} |
[
[
2.8696,
-0.2128,
-1.5788
],
[
3.1411,
-2.9718,
-0.2749
],
[
4.6603,
-2.3735,
1.4721
],
[
2.3474,
-5.3406,
-0.4228
],
[
3.1537,
-4.2803,
0.2265
],
[
3.9038,
-1.9847,
0.3482
],
[
3.9537,
-4.5198,
1.348
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
3.6261,
0,
0
],
[
0,
7.1702,
0
],
[
0,
0,
4.3919
]
] | {
"object": {
"SMILES": "CSc1cnc(F)c(C=O)c1",
"gap": 4.0272849874
},
"node": null
} |
[
[
2.657,
-0.4479,
-1.7232
],
[
2.5308,
2.7457,
-0.0266
],
[
4.7861,
1.9607,
-0.1448
],
[
3.4213,
1.6651,
-0.0617
],
[
2.9824,
4.0711,
-0.0873
],
[
4.3773,
4.1806,
-0.1958
],
[
1.9974,
5.3191,
-0.0522
],
[... | [
6,
6,
6,
6,
6,
6,
5,
9,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0851,
0,
0
],
[
0,
8.0927,
0
],
[
0,
0,
2.8269
]
] | {
"object": {
"SMILES": "CSc1cnc(F)c(B(O)O)c1",
"gap": 5.036827372755001
},
"node": null
} |
[
[
4.3541,
0.3765,
1.6494
],
[
2.8976,
-4.1097,
0.1723
],
[
3.8221,
-4.3143,
-0.8459
],
[
2.6499,
-2.8151,
0.6289
],
[
4.4599,
-3.2042,
-1.3828
],
[
3.3093,
-1.7194,
0.0593
],
[
4.2462,
-1.8746,
-0.9977
],
... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4044,
0,
0
],
[
0,
6.612,
0
],
[
0,
0,
4.9428
]
] | {
"object": {
"SMILES": "CSc1cccc(F)c1B(O)O",
"gap": 5.32798919279
},
"node": null
} |
[
[
0.8605,
0.4336,
0.5078
],
[
4.7623,
2.2108,
3.2213
],
[
4.3021,
3.5212,
3.2022
],
[
4.2323,
1.2709,
2.3308
],
[
2.8283,
5.3145,
2.2612
],
[
3.3168,
3.914,
2.2822
],
[
3.2509,
1.6257,
1.3954
],
[
2.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.095899999999999,
0,
0
],
[
0,
6.5011,
0
],
[
0,
0,
4.0912
]
] | {
"object": {
"SMILES": "CSc1cccc(C=O)c1F",
"gap": 4.370148439029999
},
"node": null
} |
[
[
1.2274,
-0.4627,
0.3474
],
[
4.929,
2.3428,
2.3338
],
[
4.254,
3.543,
2.1264
],
[
4.5172,
1.1906,
1.6646
],
[
3.1633,
3.6466,
1.2428
],
[
3.434,
1.2289,
0.7768
],
[
2.8015,
2.4633,
0.5946
],
[
2.405... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1467,
0,
0
],
[
0,
7.5877,
0
],
[
0,
0,
3.3049
]
] | {
"object": {
"SMILES": "CSc1cccc(B(O)O)c1F",
"gap": 5.107576973885001
},
"node": null
} |
[
[
1.8244,
1.4496,
1.4491
],
[
3.7307,
-2.9228,
3.1182
],
[
3.2711,
-2.1212,
2.0723
],
[
5.3488,
-0.332,
5.4333
],
[
4.6323,
-0.9365,
4.2397
],
[
4.3911,
-2.3089,
4.1699
],
[
3.4808,
-0.7364,
2.0717
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4012,
0,
0
],
[
0,
6.0792,
0
],
[
0,
0,
6.1758
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c(CO)c1F",
"gap": 5.39329651691
},
"node": null
} |
[
[
3.6245,
0.7687,
1.5196
],
[
4.0939,
2.3026,
-3.2903
],
[
3.6886,
1.3529,
-2.354
],
[
3.5076,
5.5405,
-1.3913
],
[
3.5494,
4.0874,
-1.6977
],
[
4.0217,
3.6422,
-2.9429
],
[
3.1974,
1.7241,
-1.094
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
2.0921,
0,
0
],
[
0,
6.1793000000000005,
0
],
[
0,
0,
6.509
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c(C=O)c1F",
"gap": 4.302119976405
},
"node": null
} |
[
[
4.7088,
0.5471,
1.0896
],
[
4.0586,
1.9649,
-3.7432
],
[
3.918,
1.02,
-2.7294
],
[
4.0141,
3.3052,
-3.4028
],
[
3.7088,
1.4084,
-1.4008
],
[
3.8279,
3.7771,
-2.0957
],
[
3.6556,
2.7805,
-1.1172
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
2.2924,
0,
0
],
[
0,
6.3514,
0
],
[
0,
0,
6.645899999999999
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c(C(=O)O)c1F",
"gap": 4.677637090095001
},
"node": null
} |
[
[
0.9895,
-0.2273,
0.1413
],
[
4.6543,
0.8877,
3.427
],
[
4.1829,
0.1441,
2.3479
],
[
4.2375,
2.2044,
3.5509
],
[
3.3236,
0.7147,
1.3999
],
[
3.3793,
2.8598,
2.6583
],
[
2.9662,
2.0535,
1.5908
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7329,
0,
0
],
[
0,
6.02,
0
],
[
0,
0,
5.3131
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c(B(O)O)c1F",
"gap": 5.0613176193000005
},
"node": null
} |
[
[
0.9303,
0.1131,
-0.3154
],
[
4.0619,
0.6433,
-2.4301
],
[
4.6233,
0.2979,
-3.6552
],
[
3.3683,
-0.3028,
-1.6608
],
[
4.4519,
-1.0199,
-4.0765
],
[
3.2927,
-1.5983,
-2.2108
],
[
5.1238,
-1.5233,
-5.6182
],... | [
6,
6,
6,
6,
6,
6,
17,
17,
7,
16,
1,
1,
1,
1,
1
] | [
[
4.6766,
0,
0
],
[
0,
4.5499,
0
],
[
0,
0,
6.2573
]
] | {
"object": {
"SMILES": "CSc1ccc(Cl)nc1Cl",
"gap": 5.08308672734
},
"node": null
} |
[
[
1.6796,
0.9731,
0.1303
],
[
3.3454,
0.6412,
-2.4331
],
[
3.7117,
-1.7679,
-2.1775
],
[
4.9155,
-1.0208,
-5.4977
],
[
3.2649,
-0.5508,
-1.6661
],
[
4.3353,
-0.5912,
-4.2673
],
[
3.8662,
0.6033,
-3.7093
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2335,
0,
0
],
[
0,
5.595,
0
],
[
0,
0,
7.4686
]
] | {
"object": {
"SMILES": "CSc1cc(F)c2cn[nH]c2c1",
"gap": 4.86539564694
},
"node": null
} |
[
[
3.8437,
0.9486,
0.6476
],
[
4.3464,
0.3853,
-2.311
],
[
3.7583,
-1.9639,
-2.3022
],
[
4.7988,
-1.0283,
-5.8766
],
[
3.9098,
-0.7467,
-1.6147
],
[
4.4881,
-0.9037,
-4.3992
],
[
4.624,
0.2748,
-3.6709
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6153999999999997,
0,
0
],
[
0,
4.839700000000001,
0
],
[
0,
0,
8.141300000000001
]
] | {
"object": {
"SMILES": "CSc1cc(F)c(CO)c(F)c1",
"gap": 5.521190026645
},
"node": null
} |
[
[
1.3783,
-0.5908,
-0.4522
],
[
4.0977,
-0.9475,
2.6565
],
[
2.6579,
-2.5362,
1.5211
],
[
4.6474,
-4.3627,
4.2365
],
[
3.1328,
-1.2261,
1.6722
],
[
4.1131,
-3.3113,
3.3446
],
[
4.5543,
-1.9797,
3.4525
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
4.9539,
0,
0
],
[
0,
5.7714,
0
],
[
0,
0,
6.0597
]
] | {
"object": {
"SMILES": "CSc1cc(F)c(C=O)c(F)c1",
"gap": 4.596002934945
},
"node": null
} |
[
[
2.9995,
1.2196,
1.1039
],
[
3.8799,
-1.6055,
1.8577
],
[
2.7179,
-2.7921,
0.1066
],
[
3.0485,
-1.5793,
0.7341
],
[
4.368,
-2.8192,
2.3304
],
[
3.2282,
-3.9668,
0.6179
],
[
4.0706,
-4.0629,
1.7401
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
3.3728000000000002,
0,
0
],
[
0,
8.647300000000001,
0
],
[
0,
0,
4.1765
]
] | {
"object": {
"SMILES": "CSc1cc(F)c(C(=O)O)c(F)c1",
"gap": 4.949750940595
},
"node": null
} |
[
[
4.4549,
-0.0379,
-1.192
],
[
3.0396,
2.2009,
1.2032
],
[
3.889,
0.2402,
2.3328
],
[
3.3164,
0.8295,
1.2005
],
[
3.3553,
2.9388,
2.3351
],
[
4.1762,
1.0455,
3.4258
],
[
3.935,
2.4232,
3.5012
],
[
4.2... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7180999999999997,
0,
0
],
[
0,
5.7862,
0
],
[
0,
0,
7.9965
]
] | {
"object": {
"SMILES": "CSc1cc(F)c(B(O)O)c(F)c1",
"gap": 5.07764445033
},
"node": null
} |
[
[
0.8819,
0.1952,
0.2715
],
[
5.8453,
-2.836,
-2.3192
],
[
3.1593,
1.234,
-0.1412
],
[
4.5245,
1.1332,
-0.4089
],
[
2.956,
-1.158,
-0.2509
],
[
2.3558,
0.0909,
-0.0475
],
[
5.0898,
-0.1225,
-0.578
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.318099999999999,
0,
0
],
[
0,
6.036,
0
],
[
0,
0,
4.449999999999999
]
] | {
"object": {
"SMILES": "CSc1cc(C)ccc1F",
"gap": 5.43683473299
},
"node": null
} |
[
[
0.8379,
0.0004,
0.3743
],
[
5.6004,
-3.3335,
-1.7906
],
[
3.1226,
1.0599,
0.0493
],
[
4.4995,
0.953,
-0.144
],
[
2.9713,
-1.3303,
0.0936
],
[
2.3318,
-0.0848,
0.1698
],
[
5.1651,
-0.2828,
-0.2178
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.270300000000001,
0,
0
],
[
0,
6.4102,
0
],
[
0,
0,
3.7988
]
] | {
"object": {
"SMILES": "CSc1cc(C)ccc1B(O)O",
"gap": 5.431392455979999
},
"node": null
} |
[
[
3.1927,
-0.5147,
1.9028
],
[
4.5115,
2.0376,
-0.4999
],
[
3.3604,
3.9952,
-0.059
],
[
4.548,
3.4725,
-0.5253
],
[
3.3403,
1.5023,
-0.0246
],
[
5.758,
4.3397,
-1.0349
],
[
6.0414,
5.5756,
-0.5208
],
[
... | [
6,
6,
6,
6,
6,
5,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3833,
0,
0
],
[
0,
7.346,
0
],
[
0,
0,
4.9354
]
] | {
"object": {
"SMILES": "CSc1cc(B(O)O)cs1",
"gap": 5.32254691578
},
"node": null
} |
[
[
1.5958,
0.1175,
-0.1545
],
[
2.1736,
4.6972,
-1.6739
],
[
4.5,
1.8424,
2.2535
],
[
4.7753,
4.1366,
1.5068
],
[
3.1873,
2.6804,
0.3959
],
[
5.1091,
3.0907,
2.3652
],
[
3.5319,
1.6348,
1.2625
],
[
3.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2074,
0,
0
],
[
0,
6.4033999999999995,
0
],
[
0,
0,
6.923399999999999
]
] | {
"object": {
"SMILES": "CSc1cc(SC)cc(C(F)(F)F)c1",
"gap": 5.093971281360001
},
"node": null
} |
[
[
2.9886,
-0.7498,
-1.4742
],
[
4.145,
4.5098,
-1.1877
],
[
2.4084,
3.1436,
-0.1723
],
[
4.0377,
2.1125,
-1.6344
],
[
3.0237,
4.3792,
-0.3662
],
[
4.6228,
3.3618,
-1.8033
],
[
2.9131,
1.9982,
-0.8066
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
16,
1,
1,
1,
1,
1,
1
] | [
[
4.5482000000000005,
0,
0
],
[
0,
8.4192,
0
],
[
0,
0,
4.2809
]
] | {
"object": {
"SMILES": "CSc1cc(F)cc(C(F)(F)F)c1",
"gap": 5.25179731465
},
"node": null
} |
[
[
0.9984,
0.0474,
-0.1811
],
[
4.1452,
-1.2348,
-3.5923
],
[
3.7442,
-0.515,
-2.4446
],
[
3.4374,
-4.6723,
-2.0807
],
[
3.6282,
-3.3112,
-2.4667
],
[
4.0829,
-2.6141,
-3.5938
],
[
3.2704,
-1.147,
-1.2993
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.05,
0,
0
],
[
0,
6.2431,
0
],
[
0,
0,
5.3709999999999996
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c2cn[nH]c12",
"gap": 5.05043306528
},
"node": null
} |
[
[
2.5605,
-0.8361,
-1.8429
],
[
4.4678,
-4.1131,
1.9319
],
[
3.3555,
-4.2832,
1.1099
],
[
4.4302,
-1.7431,
1.4929
],
[
6.2423,
-2.6625,
3.0082
],
[
5.0148,
-2.8397,
2.1336
],
[
2.7899,
-3.1725,
0.4965
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4531,
0,
0
],
[
0,
5.284800000000001,
0
],
[
0,
0,
6.9909
]
] | {
"object": {
"SMILES": "CSc1cc(CO)ccc1F",
"gap": 5.390575378405
},
"node": null
} |
[
[
4.7361,
0.3983,
0.8619
],
[
4.03,
0.2702,
-4.4224
],
[
3.7699,
-0.9995,
-3.9128
],
[
4.0624,
1.3701,
-3.5659
],
[
3.5573,
-1.1543,
-2.5479
],
[
3.826,
1.1882,
-2.2032
],
[
3.5854,
-0.0778,
-1.6513
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
17,
9,
9,
16,
1,
1,
1,
1,
1
] | [
[
2.3946,
0,
0
],
[
0,
5.3611,
0
],
[
0,
0,
7.4192
]
] | {
"object": {
"SMILES": "CSc1c(F)ccc(Cl)c1F",
"gap": 5.287172115215
},
"node": null
} |
[
[
2.227,
-1.2789,
-0.7462
],
[
3.6682,
2.9595,
-3.6876
],
[
3.9377,
1.6151,
-3.906
],
[
3.1917,
2.4805,
-1.3568
],
[
3.0079,
4.8302,
-2.1653
],
[
3.2993,
3.3998,
-2.4072
],
[
3.845,
0.7251,
-2.8378
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9826,
0,
0
],
[
0,
7.6931,
0
],
[
0,
0,
4.9533
]
] | {
"object": {
"SMILES": "CSc1cc(C=O)ccc1F",
"gap": 4.495320810260001
},
"node": null
} |
[
[
1.0456,
0.0735,
0.4046
],
[
3.7165,
-3.9282,
-1.9048
],
[
3.1738,
-3.8705,
-0.623
],
[
3.6673,
-1.5288,
-2.0443
],
[
3.9843,
-2.7614,
-2.6413
],
[
2.8948,
-2.6283,
-0.0676
],
[
3.1173,
-1.431,
-0.7593
],
... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2322,
0,
0
],
[
0,
5.945600000000001,
0
],
[
0,
0,
6.1278
]
] | {
"object": {
"SMILES": "CSc1cc(B(O)O)ccc1F",
"gap": 5.281729838205
},
"node": null
} |
[
[
4.5701,
0.8234,
0.5874
],
[
3.2779,
-3.7242,
-1.3307
],
[
4.3988,
-2.2251,
-2.8425
],
[
3.9909,
-3.5311,
-2.5242
],
[
3.0051,
-2.6502,
-0.4931
],
[
4.0873,
-1.1704,
-1.9964
],
[
3.4004,
-1.337,
-0.7861
],... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7409,
0,
0
],
[
0,
7.4473,
0
],
[
0,
0,
5.507899999999999
]
] | {
"object": {
"SMILES": "CSc1c(F)cc(B(O)O)cc1F",
"gap": 4.966077771625001
},
"node": null
} |
[
[
3.7406,
-0.8014,
-1.2559
],
[
4.9598,
3.0164,
0.9932
],
[
2.3358,
2.6249,
0.1667
],
[
4.1288,
4.1475,
0.9031
],
[
2.8177,
3.8827,
0.4977
],
[
4.494,
1.7455,
0.6952
],
[
3.1825,
1.5129,
0.26
],
[
4.6... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.246,
0,
0
],
[
0,
8.4564,
0
],
[
0,
0,
3.5907
]
] | {
"object": {
"SMILES": "CSc1cc(F)c(B(O)O)cc1F",
"gap": 4.92526069405
},
"node": null
} |
[
[
1.3383,
-0.387,
0.695
],
[
4.8826,
2.3413,
2.7731
],
[
4.461,
1.2985,
1.9455
],
[
1.7062,
2.9969,
-0.0739
],
[
2.7691,
2.742,
0.941
],
[
4.24,
3.5659,
2.6979
],
[
3.4165,
1.4823,
1.0361
],
[
3.1903,... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
5.1008000000000004,
0,
0
],
[
0,
6.2592,
0
],
[
0,
0,
4.3459
]
] | {
"object": {
"SMILES": "CSc1ccc(F)c(F)c1C=O",
"gap": 4.34293705398
},
"node": null
} |
[
[
2.1573,
-0.6547,
1.164
],
[
4.5563,
3.4435,
0.9096
],
[
3.4902,
4.103,
0.3635
],
[
4.5147,
2.015,
0.7618
],
[
3.368,
1.6325,
0.0846
],
[
5.6322,
1.0436,
1.3229
],
[
5.7611,
-0.2523,
0.9275
],
[
6.53... | [
6,
6,
6,
6,
6,
5,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.196899999999999,
0,
0
],
[
0,
6.825,
0
],
[
0,
0,
2.978
]
] | {
"object": {
"SMILES": "CSc1sccc1B(O)O",
"gap": 5.347037162325
},
"node": null
} |
[
[
3.6544,
-0.2344,
1.9798
],
[
4.8562,
3.1339,
-1.168
],
[
4.4313,
1.8611,
-0.7908
],
[
2.9886,
4.0928,
-0.0144
],
[
4.147,
4.2815,
-0.7848
],
[
2.542,
2.8247,
0.3652
],
[
3.2771,
1.6831,
-0.0188
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
9,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4602,
0,
0
],
[
0,
8.0774,
0
],
[
0,
0,
5.6913
]
] | {
"object": {
"SMILES": "CSc1ccc(B(O)O)cc1C(F)(F)F",
"gap": 4.879001339465001
},
"node": null
} |
[
[
3.6409,
-0.3677,
-1.9146
],
[
3.3534,
-4.0531,
1.0712
],
[
4.2991,
-3.7984,
2.0641
],
[
4.3378,
-1.572,
1.5837
],
[
2.8867,
-2.9791,
0.3166
],
[
3.3867,
-1.6891,
0.5527
],
[
1.5494,
-3.3255,
-1.009
],
[... | [
6,
6,
6,
6,
6,
6,
35,
7,
16,
1,
1,
1,
1,
1,
1
] | [
[
3.2384999999999993,
0,
0
],
[
0,
5.589099999999999,
0
],
[
0,
0,
5.1469000000000005
]
] | {
"object": {
"SMILES": "CSc1cnccc1Br",
"gap": 5.12118266641
},
"node": null
} |
[
[
4.314,
0.2712,
-1.0058
],
[
4.5307,
0.2024,
4.3174
],
[
4.1905,
1.3644,
3.6296
],
[
4.3942,
-1.04,
3.7065
],
[
3.7009,
1.2707,
2.3274
],
[
3.9124,
-1.1147,
2.399
],
[
3.5433,
0.0344,
1.6666
],
[
3.2... | [
6,
6,
6,
6,
6,
6,
6,
35,
17,
16,
1,
1,
1,
1,
1,
1
] | [
[
2.2592,
0,
0
],
[
0,
5.639200000000001,
0
],
[
0,
0,
7.3785
]
] | {
"object": {
"SMILES": "CSc1c(Cl)cccc1Br",
"gap": 5.096692419865
},
"node": null
} |
[
[
0.9676,
0.2226,
-0.267
],
[
5.0138,
-1.1298,
-3.523
],
[
4.4466,
-2.3936,
-3.6782
],
[
4.4092,
-0.1848,
-2.6999
],
[
3.2776,
-2.6771,
-2.9927
],
[
2.6765,
-1.7294,
-2.1666
],
[
3.2149,
-0.4477,
-1.9914
],... | [
6,
6,
6,
6,
6,
6,
6,
35,
9,
9,
16,
1,
1,
1,
1,
1
] | [
[
5.6874,
0,
0
],
[
0,
5.406000000000001,
0
],
[
0,
0,
4.7101999999999995
]
] | {
"object": {
"SMILES": "CSc1c(Br)ccc(F)c1F",
"gap": 5.455882702525001
},
"node": null
} |
[
[
5.1109,
-0.7243,
1.3371
],
[
6.0177,
-2.9177,
-0.5762
],
[
7.7586,
1.691,
-1.8098
],
[
9.2861,
0.7516,
-3.4104
],
[
8.5338,
1.8339,
-2.958
],
[
7.7307,
0.458,
-1.1544
],
[
8.5594,
-0.5379,
-1.6866
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7167,
0,
0
],
[
0,
6.7277000000000005,
0
],
[
0,
0,
6.4308
]
] | {
"object": {
"SMILES": "CON(C)C(=O)c1cc(Cl)cnc1F",
"gap": 5.21370137558
},
"node": null
} |
[
[
0.8872,
-0.0002,
-0.3215
],
[
2.4082,
-2.6643,
-0.4533
],
[
8.0272,
-4.3931,
0.3614
],
[
4.4712,
1.0051,
0.4667
],
[
5.1584,
-0.2068,
0.4352
],
[
6.3933,
-2.7319,
0.3072
],
[
2.3798,
-0.1027,
-0.0694
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2949,
0,
0
],
[
0,
9.1516,
0
],
[
0,
0,
2.6201
]
] | {
"object": {
"SMILES": "COCOc1ccc(B(O)O)c(C)c1C",
"gap": 5.657246951895
},
"node": null
} |
[
[
2.8817,
-1.1082,
-0.4505
],
[
0.8979,
5.4065,
0.3894
],
[
4.2584,
3.5733,
-0.7258
],
[
4.6832,
2.3453,
-1.1979
],
[
3.1352,
3.6305,
0.1222
],
[
2.482,
2.4372,
0.5068
],
[
2.9987,
1.2672,
-0.1225
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.186599999999999,
0,
0
],
[
0,
8.3862,
0
],
[
0,
0,
5.0441
]
] | {
"object": {
"SMILES": "COc1nccc(SC)c1B(O)O",
"gap": 4.797367184315
},
"node": null
} |
[
[
2.4786,
-0.0368,
-0.4841
],
[
2.9607,
5.7945,
2.1455
],
[
3.0102,
2.3664,
0.9043
],
[
5.0283,
2.4177,
2.7451
],
[
4.7784,
1.2345,
2.0734
],
[
3.7346,
1.1979,
1.1176
],
[
3.357,
3.5083,
1.648
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3242,
0,
0
],
[
0,
7.6221,
0
],
[
0,
0,
4.792199999999999
]
] | {
"object": {
"SMILES": "COc1cc(OC)c(Cl)cn1",
"gap": 5.74704452256
},
"node": null
} |
[
[
1.4649,
0.0625,
0.5488
],
[
7.19,
1.2371,
-2.2406
],
[
4.4088,
1.4499,
-1.1033
],
[
2.7547,
3.591,
-0.8142
],
[
4.3351,
5.1688,
-1.8646
],
[
3.9936,
3.8023,
-1.4261
],
[
4.8554,
2.6773,
-1.5768
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5059000000000005,
0,
0
],
[
0,
7.117,
0
],
[
0,
0,
4.2424
]
] | {
"object": {
"SMILES": "COc1cc(SC)c(C=O)cn1",
"gap": 4.89260703199
},
"node": null
} |
[
[
1.3793,
1.1674,
-0.3564
],
[
7.431,
1.7904,
-7.1317
],
[
7.9782,
1.3438,
-5.9275
],
[
6.0446,
1.8831,
-7.2668
],
[
7.1452,
0.9919,
-4.8661
],
[
5.2109,
1.5274,
-6.2072
],
[
4.067,
-0.6555,
-2.027
],
[
... | [
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
] | [
[
8.363,
0,
0
],
[
0,
5.1913,
0
],
[
0,
0,
8.716700000000001
]
] | {
"object": {
"SMILES": "COc1cc(C=O)c(-c2ccccc2)cn1",
"gap": 4.149736220125
},
"node": null
} |
[
[
3.0716,
1.0578,
0.0335
],
[
2.372,
-2.5256,
0.1024
],
[
5.0801,
-2.3986,
-0.198
],
[
2.3297,
-5.0502,
0.0957
],
[
3.0662,
-3.724,
0.0198
],
[
4.4618,
-3.6391,
-0.1431
],
[
3.0856,
-1.3158,
0.0333
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
35,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2358,
0,
0
],
[
0,
7.562200000000001,
0
],
[
0,
0,
2.2893
]
] | {
"object": {
"SMILES": "COc1cc(CO)c(Br)cn1",
"gap": 5.504863195615
},
"node": null
} |
[
[
1.372,
0.1021,
-0.38
],
[
7.5289,
0.4169,
1.6664
],
[
4.6156,
0.9776,
1.0438
],
[
3.2221,
3.2973,
1.1746
],
[
4.5307,
3.3291,
1.6643
],
[
5.2409,
2.0959,
1.5784
],
[
3.2898,
1.1077,
0.5921
],
[
5.09... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.882899999999999,
0,
0
],
[
0,
6.508699999999999,
0
],
[
0,
0,
4.1824
]
] | {
"object": {
"SMILES": "COc1cc(SC)c(B(O)O)cn1",
"gap": 5.689900613955
},
"node": null
} |
[
[
1.7402,
1.2316,
-0.5424
],
[
6.8068,
-0.9459,
4.1378
],
[
6.2223,
-2.0434,
3.283
],
[
3.8443,
-0.3418,
1.9939
],
[
4.5935,
1.3538,
3.5005
],
[
3.233,
1.972,
1.7586
],
[
5.3103,
-1.03,
3.9339
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3658,
0,
0
],
[
0,
5.8426,
0
],
[
0,
0,
6.4777
]
] | {
"object": {
"SMILES": "COc1cncc(C2CC2)c1",
"gap": 5.692621752460001
},
"node": null
} |
[
[
0.8594,
0.9589,
0.5148
],
[
1.773,
-2.9226,
-0.7675
],
[
3.2744,
1.5499,
0.009
],
[
3.8464,
-0.9875,
-0.8123
],
[
2.2466,
0.616,
0.0448
],
[
2.552,
-0.6969,
-0.3827
],
[
4.5306,
1.1379,
-0.442
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4037,
0,
0
],
[
0,
6.0329,
0
],
[
0,
0,
3.2055
]
] | {
"object": {
"SMILES": "COc1cnc(F)cc1C",
"gap": 5.521190026645
},
"node": null
} |
[
[
1.0158,
-0.1269,
0.0979
],
[
6.6961,
2.2372,
-0.4947
],
[
3.2455,
1.0878,
-0.1452
],
[
5.2697,
-0.2047,
-0.2462
],
[
2.5153,
-0.0866,
-0.027
],
[
4.6457,
1.0438,
-0.2578
],
[
3.2747,
-1.2694,
-0.0299
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6081,
0,
0
],
[
0,
5.7195,
0
],
[
0,
0,
2.4217
]
] | {
"object": {
"SMILES": "COc1cnc(F)c(C)c1",
"gap": 5.4939786415950005
},
"node": null
} |
[
[
1.2559,
-0.4208,
-1.76
],
[
5.7523,
0.7233,
-0.5956
],
[
5.6294,
2.0548,
-0.9931
],
[
4.7318,
-0.1888,
-0.8544
],
[
5.4284,
6.062,
-2.4094
],
[
6.1312,
4.1547,
-3.6841
],
[
6.7842,
6.7079,
-2.6915
],
[
... | [
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,
1,
1,
1,
1
] | [
[
7.464200000000001,
0,
0
],
[
0,
9.1714,
0
],
[
0,
0,
4.8508000000000004
]
] | {
"object": {
"SMILES": "COc1cccc(CN2CCOCC2)c1F",
"gap": 5.937524217910001
},
"node": null
} |
[
[
0.8668,
-1.0619,
-0.4148
],
[
1.7155,
2.9551,
0.4281
],
[
3.8257,
1.0696,
0.6768
],
[
4.8003,
0.0749,
0.7687
],
[
2.2485,
-0.6388,
0.0036
],
[
2.5315,
0.7148,
0.2894
],
[
4.4084,
-1.2206,
0.4642
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6934000000000005,
0,
0
],
[
0,
5.6661,
0
],
[
0,
0,
2.7969
]
] | {
"object": {
"SMILES": "COc1ccc(F)nc1C",
"gap": 5.404181070929999
},
"node": null
} |
[
[
1.7951,
-2.1478,
-1.1644
],
[
2.8931,
1.0058,
1.5359
],
[
3.5026,
-3.9119,
2.2779
],
[
2.894,
-3.3546,
1.1502
],
[
5.2728,
-0.8517,
3.7741
],
[
4.4293,
-1.7347,
2.8707
],
[
4.2593,
-3.1005,
3.1066
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4371,
0,
0
],
[
0,
6.9846,
0
],
[
0,
0,
6.5139
]
] | {
"object": {
"SMILES": "COc1ccc(F)c(CO)c1OC",
"gap": 5.589218489269999
},
"node": null
} |
[
[
0.8756,
0.0662,
0.0109
],
[
7.3152,
-1.1031,
-0.1537
],
[
3.106,
1.2604,
0.3067
],
[
4.4952,
1.2146,
0.3192
],
[
2.3839,
0.0917,
0.0379
],
[
5.1654,
0.0124,
0.0657
],
[
4.336,
-1.0918,
-0.1909
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.894299999999999,
0,
0
],
[
0,
4.4944,
0
],
[
0,
0,
2.1473
]
] | {
"object": {
"SMILES": "COc1ccc(C)nc1F",
"gap": 5.537516857675
},
"node": null
} |
[
[
1.376,
0.1317,
0.46
],
[
3.0957,
-3.7153,
0.0728
],
[
2.4902,
-2.4612,
0.1868
],
[
5.5414,
-0.165,
0.5449
],
[
4.6904,
-1.4119,
0.3813
],
[
4.4791,
-3.831,
0.1093
],
[
3.285,
-1.323,
0.3386
],
[
5.2... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
9,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6882,
0,
0
],
[
0,
6.7379999999999995,
0
],
[
0,
0,
2.0220000000000002
]
] | {
"object": {
"SMILES": "COc1ccc(Br)c(F)c1CO",
"gap": 5.687179475450001
},
"node": null
} |
[
[
2.7025,
1.1027,
-0.8
],
[
3.1947,
-1.6903,
1.5373
],
[
4.2827,
-0.9489,
3.5446
],
[
3.722,
-1.9872,
2.7941
],
[
3.2324,
-0.3782,
1.0539
],
[
3.8213,
0.5757,
1.9044
],
[
3.8969,
1.8717,
1.5127
],
[
4... | [
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.5707,
0,
0
],
[
0,
5.7280999999999995,
0
],
[
0,
0,
6.2956
]
] | {
"object": {
"SMILES": "COc1cc(O)cnc1F",
"gap": 5.352479439335
},
"node": null
} |
[
[
2.5031,
1.0702,
-0.9082
],
[
3.6851,
-1.027,
1.8721
],
[
4.476,
0.3298,
3.6978
],
[
4.231,
-0.9265,
3.1482
],
[
3.3881,
0.1388,
1.1584
],
[
3.6787,
1.3518,
1.8154
],
[
4.6093,
-2.3738,
4.0609
],
[
3... | [
6,
6,
6,
6,
6,
6,
17,
9,
7,
8,
1,
1,
1,
1,
1
] | [
[
3.1649,
0,
0
],
[
0,
4.8977,
0
],
[
0,
0,
6.507499999999999
]
] | {
"object": {
"SMILES": "COc1cc(Cl)cnc1F",
"gap": 5.488536364585
},
"node": null
} |
[
[
1.0628,
-0.2775,
-0.0625
],
[
4.3248,
3.3542,
1.2164
],
[
2.3509,
2.1594,
0.4691
],
[
2.311,
4.6523,
0.535
],
[
3.013,
3.3618,
0.7452
],
[
4.9376,
2.122,
1.3977
],
[
3.0112,
0.948,
0.6666
],
[
4.350... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3845,
0,
0
],
[
0,
7.257,
0
],
[
0,
0,
3.0326999999999997
]
] | {
"object": {
"SMILES": "COc1cc(C=O)cc(F)c1B(O)O",
"gap": 4.59872407345
},
"node": null
} |
[
[
0.8763,
0.0496,
0.0084
],
[
4.595,
-3.5227,
-0.2258
],
[
3.0827,
1.2724,
0.1326
],
[
3.1013,
-1.1365,
-0.0509
],
[
6.7081,
0.072,
0.1007
],
[
2.3859,
0.0679,
0.0296
],
[
5.2279,
0.0799,
0.0778
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9538,
0,
0
],
[
0,
6.702400000000001,
0
],
[
0,
0,
2.0113000000000003
]
] | {
"object": {
"SMILES": "COc1cc(C)cc(F)c1C=O",
"gap": 4.938866386575
},
"node": null
} |
[
[
1.0758,
-0.245,
0.2327
],
[
4.9657,
-3.6162,
0.2458
],
[
3.2119,
1.1012,
0.0982
],
[
3.3713,
-1.2968,
0.2016
],
[
2.5809,
-0.1382,
0.1769
],
[
4.5998,
1.1394,
0.0465
],
[
4.7632,
-1.2084,
0.1462
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.25,
0,
0
],
[
0,
6.7164,
0
],
[
0,
0,
1.8025000000000002
]
] | {
"object": {
"SMILES": "COc1cc(C)cc(F)c1B(O)O",
"gap": 5.67085264442
},
"node": null
} |
[
[
2.6263,
0.5041,
-1.2626
],
[
3.0372,
3.944,
1.3106
],
[
3.5667,
-0.7661,
1.8137
],
[
4.5624,
0.8123,
3.283
],
[
4.3506,
-0.5308,
2.9639
],
[
3.0372,
0.2797,
1.0763
],
[
3.3161,
1.5969,
1.5293
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4122000000000003,
0,
0
],
[
0,
7.517200000000001,
0
],
[
0,
0,
7.4942
]
] | {
"object": {
"SMILES": "COc1cc(B(O)O)cnc1OC",
"gap": 5.521190026645
},
"node": null
} |
[
[
3.4271,
1.1942,
-0.3089
],
[
2.5836,
-2.3556,
-0.2094
],
[
4.5277,
-3.7093,
-0.5776
],
[
3.1704,
-3.6258,
-0.2494
],
[
3.336,
-1.2204,
-0.5155
],
[
4.6812,
-1.4562,
-0.864
],
[
2.4398,
-4.8911,
0.0803
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.6629000000000005,
0,
0
],
[
0,
7.847099999999999,
0
],
[
0,
0,
1.7449
]
] | {
"object": {
"SMILES": "COc1cc(C(=O)O)cnc1F",
"gap": 5.1701631595
},
"node": null
} |
[
[
2.2353,
-1.3846,
0.038
],
[
1.8885,
4.4498,
-1.1739
],
[
4.5156,
1.3603,
2.3231
],
[
3.7788,
0.421,
1.5979
],
[
3.5648,
3.132,
1.0089
],
[
4.4248,
2.7308,
2.0525
],
[
2.9366,
0.8427,
0.5685
],
[
2.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5591,
0,
0
],
[
0,
6.993,
0
],
[
0,
0,
5.4102
]
] | {
"object": {
"SMILES": "COc1ccc(B(O)O)cc1SC",
"gap": 5.18104771352
},
"node": null
} |
[
[
2.5469,
-1.0948,
0.1007
],
[
3.3935,
3.7126,
-0.0419
],
[
4.6246,
3.5997,
0.6014
],
[
2.6358,
2.5788,
-0.3128
],
[
5.084,
2.337,
0.9634
],
[
4.3228,
1.2009,
0.6866
],
[
3.0752,
1.2879,
0.0438
],
[
0... | [
6,
6,
6,
6,
6,
6,
6,
35,
17,
9,
8,
1,
1,
1,
1,
1
] | [
[
5.6718,
0,
0
],
[
0,
6.3489,
0
],
[
0,
0,
2.9616
]
] | {
"object": {
"SMILES": "COc1c(Br)ccc(Cl)c1F",
"gap": 5.700785167975
},
"node": null
} |
[
[
2.9576,
-0.9531,
0.7658
],
[
3.6756,
2.7332,
-1.9578
],
[
4.5398,
2.0601,
-2.8116
],
[
2.8984,
2.0252,
-1.0206
],
[
3.0426,
0.6307,
-1.0305
],
[
3.942,
0.0581,
-1.946
],
[
1.8956,
2.7649,
-0.0221
],
[
... | [
6,
6,
6,
6,
6,
6,
5,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2006000000000006,
0,
0
],
[
0,
6.2123,
0
],
[
0,
0,
4.9862
]
] | {
"object": {
"SMILES": "COc1c(B(O)O)ccnc1F",
"gap": 5.507584334120001
},
"node": null
} |
[
[
3.3314,
0.0467,
-1.3345
],
[
3.2735,
-4.7496,
0.2564
],
[
2.1425,
-4.1133,
0.7677
],
[
-0.5868,
-2.8212,
1.0466
],
[
3.9215,
-2.6485,
-0.7906
],
[
-1.5854,
-0.9812,
2.2258
],
[
0.6411,
-0.8901,
1.7301
],
... | [
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
] | [
[
9.1087,
0,
0
],
[
0,
6.8344000000000005,
0
],
[
0,
0,
5.0261
]
] | {
"object": {
"SMILES": "COc1cc(F)ccc1-c1cncc(C=O)c1",
"gap": 4.28307200687
},
"node": null
} |
[
[
0.7583,
-0.0096,
0.0234
],
[
4.893,
-3.3049,
-1.0555
],
[
3.0277,
1.1593,
0.1605
],
[
4.4186,
1.1043,
0.2127
],
[
2.2645,
-0.0111,
0.0759
],
[
5.1283,
-0.1088,
0.1763
],
[
2.9651,
-1.2153,
0.0587
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1421,
0,
0
],
[
0,
6.3442,
0
],
[
0,
0,
2.7553
]
] | {
"object": {
"SMILES": "COc1c(B(O)O)ccc(C)c1F",
"gap": 5.85589006276
},
"node": null
} |
[
[
0.8562,
0.0446,
0.1273
],
[
5.2562,
2.5587,
0.081
],
[
7.3733,
-0.8144,
-0.653
],
[
3.1,
1.2364,
0.1205
],
[
3.0906,
-1.1455,
0.0161
],
[
2.3676,
0.0442,
0.084
],
[
4.4923,
1.2583,
0.0706
],
[
4.502... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8651,
0,
0
],
[
0,
7.3562,
0
],
[
0,
0,
2.5583
]
] | {
"object": {
"SMILES": "COc1c(C)cc(C)cc1B(O)O",
"gap": 5.41506562495
},
"node": null
} |
[
[
3.2212,
-0.4868,
-1.1319
],
[
2.292,
-3.1039,
4.7689
],
[
0.307,
-3.452,
3.2853
],
[
2.5532,
-2.9318,
2.2651
],
[
2.6995,
-0.8578,
3.6992
],
[
0.7075,
-1.2089,
2.2117
],
[
1.8287,
-3.6691,
3.4115
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3749,
0,
0
],
[
0,
5.322800000000001,
0
],
[
0,
0,
7.8155
]
] | {
"object": {
"SMILES": "COC(=O)[C@]12C[C@@H]3C[C@H](C1)N[C@@H](C3)C2",
"gap": 6.18786896037
},
"node": null
} |
[
[
0.7838,
-0.6167,
0.2265
],
[
5.1018,
5.3318,
2.2463
],
[
2.7855,
0.9404,
0.0872
],
[
4.8506,
2.4511,
-0.0614
],
[
2.2635,
-0.333,
0.2061
],
[
4.1816,
1.1037,
0.0849
],
[
4.4028,
3.4837,
0.9626
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8239,
0,
0
],
[
0,
8.7375,
0
],
[
0,
0,
4.2322999999999995
]
] | {
"object": {
"SMILES": "COC(=O)Cc1cc(C)c(O)nn1",
"gap": 5.069481034815
},
"node": null
} |
[
[
2.9855,
1.2878,
-0.3099
],
[
3.3543,
-4.254,
3.0176
],
[
3.9697,
-3.1203,
3.5221
],
[
2.5766,
-3.0826,
1.0323
],
[
2.6598,
-4.2571,
1.7763
],
[
3.18,
-1.9221,
1.5404
],
[
3.876,
-1.9408,
2.7685
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.8851999999999998,
0,
0
],
[
0,
8.1916,
0
],
[
0,
0,
5.741099999999999
]
] | {
"object": {
"SMILES": "COc1n[nH]c2ccc(N)cc12",
"gap": 4.4762728407250005
},
"node": null
} |
[
[
3.8254,
-1.7134,
-0.0748
],
[
0.3432,
1.954,
4.7331
],
[
1.0553,
1.3264,
3.7157
],
[
-0.1619,
1.229,
5.8267
],
[
1.2644,
-0.0591,
3.7987
],
[
0.0392,
-0.142,
5.9186
],
[
0.7571,
-0.7924,
4.8987
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7835,
0,
0
],
[
0,
5.8917,
0
],
[
0,
0,
8.7423
]
] | {
"object": {
"SMILES": "COC(=O)c1n[nH]c2c([N+](=O)[O-])cccc12",
"gap": 4.11980369657
},
"node": null
} |
[
[
2.1592,
-1.3653,
0.0343
],
[
4.3989,
-0.4144,
3.5305
],
[
4.6298,
0.9017,
3.8905
],
[
3.6588,
-0.7751,
2.379
],
[
2.1724,
3.1327,
0.0793
],
[
4.0865,
1.8834,
3.0418
],
[
2.9887,
2.8218,
1.3054
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0507,
0,
0
],
[
0,
6.8774,
0
],
[
0,
0,
5.6613
]
] | {
"object": {
"SMILES": "COc1cccc2[nH]nc(CO)c12",
"gap": 5.080365588835
},
"node": null
} |
[
[
0.8107,
0.0856,
-0.1694
],
[
5.1305,
0.5113,
-2.9127
],
[
3.1049,
-3.6995,
-0.9897
],
[
4.1039,
-3.4722,
-1.9327
],
[
2.4727,
-2.6086,
-0.3908
],
[
4.4675,
-2.1702,
-2.2864
],
[
2.1135,
-0.1704,
-0.07
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8933,
0,
0
],
[
0,
6.3112,
0
],
[
0,
0,
5.0275
]
] | {
"object": {
"SMILES": "C=C(Br)c1ccccc1OC",
"gap": 5.29533553073
},
"node": null
} |
[
[
0.8162,
-0.7531,
-0.0572
],
[
0.5959,
4.6061,
-1.6758
],
[
5.1359,
-0.1861,
-0.1216
],
[
4.2707,
0.8784,
0.1246
],
[
4.6079,
-1.4531,
-0.3227
],
[
2.0239,
1.922,
0.4325
],
[
2.3178,
-0.5749,
-0.0473
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5586,
0,
0
],
[
0,
9.39,
0
],
[
0,
0,
3.6065000000000005
]
] | {
"object": {
"SMILES": "COC(=O)Cc1cccc([N+](=O)[O-])c1C",
"gap": 4.933424109564999
},
"node": null
} |
[
[
2.4565,
1.3507,
-0.2119
],
[
4.5967,
-5.6743,
-3.1181
],
[
4.3575,
-5.0527,
-5.452
],
[
4.479,
-4.3375,
-2.7568
],
[
4.2402,
-3.7193,
-5.0781
],
[
4.7504,
-0.8993,
-4.1202
],
[
3.9159,
0.8005,
-2.5752
],
... | [
6,
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
] | [
[
3.8358999999999996,
0,
0
],
[
0,
10.842600000000001,
0
],
[
0,
0,
7.203
]
] | {
"object": {
"SMILES": "COc1cc(C#N)cc(-c2ccc(C#N)cc2)c1",
"gap": 4.748386691225001
},
"node": null
} |
[
[
2.4857,
1.715,
0.517
],
[
6.2499,
-3.027,
-4.5536
],
[
5.2276,
-2.1087,
-6.5538
],
[
5.74,
-1.9667,
-3.8142
],
[
4.722,
-1.0544,
-5.8028
],
[
4.3675,
1.4681,
-4.1646
],
[
3.3895,
2.311,
-2.0981
],
[
... | [
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
] | [
[
5.3577,
0,
0
],
[
0,
9.947,
0
],
[
0,
0,
9.0752
]
] | {
"object": {
"SMILES": "COc1cc(C=O)cc(-c2ccc(C#N)cc2)c1",
"gap": 4.50076308727
},
"node": null
} |
[
[
1.639,
-0.0552,
-0.2121
],
[
0.4354,
6.149,
0.9168
],
[
2.0842,
7.3379,
-0.3963
],
[
1.2335,
5.0098,
0.8906
],
[
2.881,
6.202,
-0.4196
],
[
4.7263,
3.913,
0.2873
],
[
5.5131,
2.7703,
0.2638
],
[
2.7... | [
6,
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
] | [
[
8.0031,
0,
0
],
[
0,
10.717600000000001,
0
],
[
0,
0,
2.5496
]
] | {
"object": {
"SMILES": "COc1cc(-c2ccc(C=O)cc2)ccc1C=O",
"gap": 4.171505328164999
},
"node": null
} |
[
[
2.932,
-0.8089,
1.2916
],
[
4.85,
-4.297,
-7.4259
],
[
4.6685,
-3.2052,
-8.2742
],
[
4.4029,
-4.2309,
-6.107
],
[
4.0278,
-2.0591,
-7.8056
],
[
2.4461,
-3.6548,
-2.1844
],
[
3.7212,
-1.9629,
-3.3497
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9004000000000003,
0,
0
],
[
0,
5.1479,
0
],
[
0,
0,
11.1225
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H]1CC(=O)N(c2ccccc2O)C1",
"gap": 5.597381904784999
},
"node": null
} |
[
[
3.1145,
0.7219,
-0.1563
],
[
3.4582,
-3.648,
1.7566
],
[
4.6385,
-3.375,
2.4482
],
[
2.7613,
-2.6315,
1.1106
],
[
5.1375,
-2.0634,
2.5126
],
[
3.2326,
-1.3126,
1.1416
],
[
4.4075,
-1.0636,
1.8582
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.439400000000001,
0,
0
],
[
0,
6.1712,
0
],
[
0,
0,
6.8415
]
] | {
"object": {
"SMILES": "COc1cccc(/C(O)=N\\N)c1F",
"gap": 4.606887488965
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.