position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.835,
-0.2956,
-0.9132
],
[
4.0007,
0.3338,
-1.7388
],
[
3.3643,
0.8993,
0.5342
],
[
4.6838,
0.6862,
1.2937
],
[
3.442,
3.7296,
4.7109
],
[
4.7675,
4.9577,
3.3377
],
[
4.6411,
2.793,
4.433
],
[
5.5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.274900000000001,
0,
0
],
[
0,
6.7704,
0
],
[
0,
0,
8.143
]
] | {
"object": {
"SMILES": "CN(C)CCN1C(=O)[C@H]2COC[C@H]2C1=O",
"gap": 5.172884298005
},
"node": null
} |
[
[
0.2174,
1.1767,
1.1938
],
[
-0.098,
0.7058,
-1.1836
],
[
0.8683,
-0.2002,
1.3261
],
[
0.561,
-0.6535,
-0.9478
],
[
-2.1496,
5.5377,
0.7816
],
[
-3.9501,
4.2624,
1.3181
],
[
-2.2193,
4.5063,
-0.3702
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4032,
0,
0
],
[
0,
7.867800000000001,
0
],
[
0,
0,
4.060700000000001
]
] | {
"object": {
"SMILES": "O=C1[C@H]2COC[C@H]2C(=O)N1N1CCOCC1",
"gap": 5.62187215133
},
"node": null
} |
[
[
7.5074,
-1.9303,
0.3404
],
[
5.8805,
6.7942,
-2.7115
],
[
7.0252,
-0.8033,
0.873
],
[
5.1221,
1.5852,
-0.8233
],
[
4.7132,
2.4582,
1.3834
],
[
5.3154,
2.8781,
-1.3054
],
[
4.9001,
3.7513,
0.91
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.584299999999999,
0,
0
],
[
0,
10.288599999999999,
0
],
[
0,
0,
7.5137
]
] | {
"object": {
"SMILES": "C=C[C@@H](CO)[C@H](O)c1ccc(C(=O)OC)cc1",
"gap": 5.52935344216
},
"node": null
} |
[
[
0.4579,
0.9026,
1.4877
],
[
1.6873,
1.4193,
1.4484
],
[
8.7327,
1.5554,
-4.2262
],
[
7.6348,
0.6909,
-4.177
],
[
8.9393,
2.46,
-3.1845
],
[
6.753,
0.7323,
-3.1011
],
[
8.0548,
2.4995,
-2.1076
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9112,
0,
0
],
[
0,
4.057,
0
],
[
0,
0,
7.4744
]
] | {
"object": {
"SMILES": "C=C[C@@H](CO)[C@H](O)/C=C/c1ccccc1",
"gap": 5.096692419865
},
"node": null
} |
[
[
-1.4169,
-0.9818,
-0.0266
],
[
-1.0637,
1.313,
0.0542
],
[
-0.0766,
-0.7634,
-0.8056
],
[
0.1571,
0.7563,
-0.7526
],
[
1.1148,
-1.3561,
-0.0695
],
[
1.4644,
0.9127,
0.0083
],
[
-1.6016,
0.1926,
0.8273
],
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2751,
0,
0
],
[
0,
4.662800000000001,
0
],
[
0,
0,
3.5003
]
] | {
"object": {
"SMILES": "O=C1OC(=O)[C@@H]2CNC[C@H]12",
"gap": 6.03004292708
},
"node": null
} |
[
[
1.091,
-1.4844,
-0.1534
],
[
1.4996,
1.0817,
-0.2189
],
[
-0.1162,
-0.7741,
-0.7994
],
[
0.1296,
0.7482,
-0.8466
],
[
-1.3776,
-0.9228,
0.0493
],
[
-1.0214,
1.3385,
-0.0346
],
[
-1.9213,
-1.9314,
0.3928
]... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
4.2001,
0,
0
],
[
0,
4.863300000000001,
0
],
[
0,
0,
2.8512
]
] | {
"object": {
"SMILES": "O=C1OC(=O)[C@@H]2CSC[C@H]12",
"gap": 5.684458336945
},
"node": null
} |
[
[
2.3466,
-2.973,
-1.6573
],
[
0.7153,
-1.1604,
-1.0209
],
[
1.6178,
-2.6922,
0.7675
],
[
9.1881,
2.889,
1.5439
],
[
9.4932,
1.5374,
1.7018
],
[
7.9258,
3.2784,
1.0943
],
[
6.2724,
-0.1501,
0.6726
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6076,
0,
0
],
[
0,
7.9792000000000005,
0
],
[
0,
0,
4.6265
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)/C=C/c1c(F)cccc1F",
"gap": 4.683079367105
},
"node": null
} |
[
[
0.8537,
1.3634,
-0.3935
],
[
1.6921,
0.3532,
0.4021
],
[
-4.2787,
-3.265,
-2.0751
],
[
-0.6408,
1.2545,
-0.0243
],
[
-3.9994,
-1.8642,
-2.0983
],
[
1.1604,
-1.0751,
0.2168
],
[
-3.3438,
-3.8211,
-1.257
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8123000000000005,
0,
0
],
[
0,
7.2151,
0
],
[
0,
0,
4.8567
]
] | {
"object": {
"SMILES": "O[C@@H]1CCCC/C1=C/c1ccco1",
"gap": 4.770155799265001
},
"node": null
} |
[
[
2.5161,
-1.7618,
-0.5742
],
[
3.3786,
-0.9294,
-2.7678
],
[
1.175,
2.8133,
-1.2851
],
[
-1.6773,
-0.9732,
-1.182
],
[
-1.837,
0.1756,
-4.0678
],
[
-0.2405,
-2.4156,
-3.5166
],
[
3.2563,
1.7206,
-0.4464
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.157500000000001,
0,
0
],
[
0,
6.8431,
0
],
[
0,
0,
5.588
]
] | {
"object": {
"SMILES": "C=C(C)[C@H](O[Si](C)(C)C)[C@@H](C)C=O",
"gap": 6.084465697180001
},
"node": null
} |
[
[
1.7114,
-0.9024,
-1.0779
],
[
2.3431,
1.3916,
-0.2865
],
[
5.4191,
-0.0994,
2.0421
],
[
2.3142,
-0.1138,
-0.1852
],
[
4.5812,
-0.7735,
0.9612
],
[
3.0292,
-0.6713,
1.0114
],
[
4.3075,
-2.2677,
1.1406
],
... | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.241700000000001,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
4.9848
]
] | {
"object": {
"SMILES": "C=C(C)[C@H]1OC(=O)[C@@H]1C",
"gap": 7.19469020722
},
"node": null
} |
[
[
1.329,
0.4928,
-0.1355
],
[
5.5486,
-3.8984,
5.7112
],
[
5.5446,
-0.2526,
2.5804
],
[
4.9538,
-2.4363,
1.7822
],
[
5.7347,
-0.7611,
3.8583
],
[
5.1371,
-2.9657,
3.0641
],
[
3.5939,
1.0912,
-1.3461
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6445,
0,
0
],
[
0,
6.648,
0
],
[
0,
0,
8.962900000000001
]
] | {
"object": {
"SMILES": "COc1ccc([C@H]2OC[C@]3(C)C[C@H]23)cc1",
"gap": 5.798746154155
},
"node": null
} |
[
[
3.0539,
0.9325,
-0.8536
],
[
5.7254,
-4.2746,
-0.2382
],
[
5.7237,
-2.9824,
0.1362
],
[
3.3074,
-4.5918,
0.6485
],
[
2.2207,
-2.1503,
1.0044
],
[
3.2516,
-3.0923,
0.3786
],
[
4.5747,
-5.19,
0.008
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3444,
0,
0
],
[
0,
8.0761,
0
],
[
0,
0,
3.8840000000000003
]
] | {
"object": {
"SMILES": "CO[C@H]1C[C@@H]2CC(=O)C=C[C@H]2O1",
"gap": 5.07764445033
},
"node": null
} |
[
[
2.0585,
0.2612,
-1.3078
],
[
5.789,
0.2448,
2.7565
],
[
5.9399,
2.1551,
1.0832
],
[
2.0664,
0.2128,
0.223
],
[
4.9355,
-7.2581,
3.1143
],
[
5.5663,
-6.1171,
2.6116
],
[
3.6035,
-7.5083,
2.7845
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6782,
0,
0
],
[
0,
11.2149,
0
],
[
0,
0,
5.493
]
] | {
"object": {
"SMILES": "CC[C@@H](/C=C/Cc1ccccc1)C(=O)C(C)C",
"gap": 5.81779412369
},
"node": null
} |
[
[
3.0711,
-2.1301,
-0.6236
],
[
2.7097,
3.8211,
2.1927
],
[
5.1945,
3.6721,
1.7541
],
[
3.5743,
3.8048,
-0.1825
],
[
0.8215,
-0.3416,
1.0014
],
[
-0.0374,
-0.4787,
-0.0153
],
[
2.6834,
-0.6416,
-0.684
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3231,
0,
0
],
[
0,
7.6566,
0
],
[
0,
0,
5.614599999999999
]
] | {
"object": {
"SMILES": "C[C@H]1N=C(O)C=C[C@@H]1OC(=O)C(C)(C)C",
"gap": 5.2626818686700005
},
"node": null
} |
[
[
3.3472,
1.2448,
0.5162
],
[
-0.7735,
1.8646,
-4.5868
],
[
2.3822,
-1.4458,
-3.4902
],
[
7.4213,
-2.4191,
-0.7797
],
[
6.6314,
-1.3548,
-2.9298
],
[
7.0351,
0.0741,
-0.8883
],
[
2.5207,
0.3624,
-0.0429
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.4408,
0,
0
],
[
0,
6.0543,
0
],
[
0,
0,
6.59
]
] | {
"object": {
"SMILES": "C=C/C(O)=N\\[C@H](C)[C@H](C=C)OC(=O)C(C)(C)C",
"gap": 5.439555871495
},
"node": null
} |
[
[
4.8555,
1.6323,
0.892
],
[
1.1197,
0.2607,
-2.2487
],
[
-1.1943,
6.7396,
-1.6018
],
[
-1.8768,
5.6077,
-2.0505
],
[
0.1755,
6.6648,
-1.3406
],
[
-1.1958,
4.4041,
-2.2329
],
[
0.8705,
5.4686,
-1.5213
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7186,
0,
0
],
[
0,
8.3408,
0
],
[
0,
0,
4.6537
]
] | {
"object": {
"SMILES": "CC(=O)C[C@](C)(O)C(=O)Oc1ccccc1",
"gap": 5.853168924255
},
"node": null
} |
[
[
1.7874,
-0.3671,
0.1941
],
[
1.0264,
-1.5163,
-0.0134
],
[
1.1735,
0.8798,
0.3138
],
[
-0.9969,
-0.1695,
0.0159
],
[
-1.5339,
-4.8199,
-0.6549
],
[
-0.3685,
-1.418,
-0.1005
],
[
-0.2178,
0.9624,
0.2219
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2605,
0,
0
],
[
0,
8.2315,
0
],
[
0,
0,
2.8952
]
] | {
"object": {
"SMILES": "O=C(O)[C@@H]1COC(c2cccc(Cl)c2)=N1",
"gap": 5.113019250895
},
"node": null
} |
[
[
5.1474,
0.3234,
0.6658
],
[
2.2594,
8.6578,
0.9281
],
[
1.9536,
7.3314,
0.6266
],
[
3.2373,
8.9641,
1.8743
],
[
3.6196,
6.591,
2.2334
],
[
1.2738,
3.2262,
-0.1022
],
[
2.6347,
6.296,
1.2793
],
[
3.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6628,
0,
0
],
[
0,
10.368,
0
],
[
0,
0,
4.8407
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H]1COC(c2cccc(Cl)c2)=N1",
"gap": 5.259960730165
},
"node": null
} |
[
[
2.1793,
-0.4503,
0.3191
],
[
1.8626,
1.0124,
-0.019
],
[
2.922,
1.718,
-0.8794
],
[
4.2784,
1.9189,
-0.1808
],
[
8.2827,
0.9668,
-1.0556
],
[
7.4428,
-1.1845,
-2.457
],
[
6.8212,
0.9992,
-1.542
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.008999999999999,
0,
0
],
[
0,
5.167,
0
],
[
0,
0,
6.1396999999999995
]
] | {
"object": {
"SMILES": "CCCC/N=C(/O)[C@@H]1CSC[C@@H]1C(=O)O",
"gap": 5.548401411695
},
"node": null
} |
[
[
-1.8568,
0.9626,
-0.1388
],
[
-0.4477,
1.566,
-0.3839
],
[
0.5749,
0.5065,
0.0566
],
[
1.4065,
-0.1361,
-1.068
],
[
-0.0631,
-0.8997,
0.3111
],
[
-0.2927,
2.8812,
0.389
],
[
1.0601,
-1.5629,
-0.5491
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
17,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
5.0326,
0,
0
],
[
0,
6.7687,
0
],
[
0,
0,
3.4738
]
] | {
"object": {
"SMILES": "O=C(O)[C@@H]1CS[C@@H]2[C@H]1C(=O)C2(Cl)Cl",
"gap": 4.857232231425
},
"node": null
} |
[
[
1.3614,
-4.8452,
7.1475
],
[
3.6506,
-4.5672,
8.3521
],
[
9.3651,
-3.2053,
2.6896
],
[
8.8477,
-1.9028,
2.3427
],
[
8.6243,
-4.0705,
3.4318
],
[
7.6137,
-1.495,
2.7465
],
[
2.8611,
-4.8124,
7.0909
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4185,
0,
0
],
[
0,
5.1129999999999995,
0
],
[
0,
0,
7.4833
]
] | {
"object": {
"SMILES": "C[C](C)[N][N]C1=Nc2ccccc2[N]C1=O",
"gap": 2.506168563105
},
"node": null
} |
[
[
7.6232,
-3.6337,
6.3877
],
[
7.7997,
1.6369,
2.695
],
[
6.6759,
-3.5171,
5.1874
],
[
5.8627,
2.463,
-4.2411
],
[
6.1198,
3.5725,
-3.4358
],
[
5.6855,
1.2081,
-3.6519
],
[
6.1984,
3.4259,
-2.0489
],
[
... | [
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
] | [
[
3.7890000000000006,
0,
0
],
[
0,
9.1931,
0
],
[
0,
0,
12.6433
]
] | {
"object": {
"SMILES": "CC/N=C(O)\\C=C\\[C@@H](C)NCc1ccccc1",
"gap": 5.37696968588
},
"node": null
} |
[
[
4.9458,
-3.5941,
-5.4102
],
[
7.6484,
-0.5572,
1.3965
],
[
6.3882,
-3.583,
-4.9253
],
[
2.8192,
-2.0961,
4.0351
],
[
2.7304,
-0.785,
3.2384
],
[
4.0701,
-2.8997,
3.6497
],
[
2.8017,
-1.0482,
1.7254
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.810499999999999,
0,
0
],
[
0,
4.9807,
0
],
[
0,
0,
11.6158
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/[C@@H](C)NC1CCCCC1",
"gap": 5.015058264715
},
"node": null
} |
[
[
3.5748,
-2.2105,
-4.4174
],
[
7.8579,
7.1197,
-6.5899
],
[
8.2386,
1.2157,
-1.2865
],
[
4.2054,
-1.0096,
-3.7046
],
[
8.4221,
7.2018,
-5.1792
],
[
4.9027,
-0.0379,
-4.6661
],
[
7.9758,
2.824,
-3.1964
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6767,
0,
0
],
[
0,
11.0433,
0
],
[
0,
0,
6.559
]
] | {
"object": {
"SMILES": "CCCCN[C@@H](C)/C=C/C(=O)OCC",
"gap": 5.05587534229
},
"node": null
} |
[
[
1.8406,
3.8266,
0.6931
],
[
6.8768,
-1.9653,
-0.8982
],
[
3.0332,
3.3336,
1.4995
],
[
3.1542,
-3.2715,
-7.1122
],
[
3.9031,
-2.1289,
-7.3951
],
[
2.9538,
-3.6532,
-5.7832
],
[
4.4486,
-1.3752,
-6.3537
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5284,
0,
0
],
[
0,
9.055399999999999,
0
],
[
0,
0,
10.6906
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/[C@@H](C)NCc1ccccc1",
"gap": 5.16472088249
},
"node": null
} |
[
[
3.1507,
4.4141,
0.9512
],
[
-1.1008,
0.375,
-0.6685
],
[
2.7735,
2.9316,
0.7645
],
[
1.8643,
7.2234,
-2.6452
],
[
0.7233,
7.164,
-1.844
],
[
2.3416,
6.0582,
-3.2487
],
[
0.0651,
5.9472,
-1.6575
],
[
... | [
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,
1,
1
] | [
[
6.7505,
0,
0
],
[
0,
8.6296,
0
],
[
0,
0,
5.9072
]
] | {
"object": {
"SMILES": "CC/C(O)=N\\[C@H]1[C@@H](c2ccccc2)NN[C@@H]1C",
"gap": 5.997389265020001
},
"node": null
} |
[
[
2.3831,
0.8432,
0.0059
],
[
2.5361,
-0.5037,
0.7035
],
[
0.9498,
1.3465,
0.1063
],
[
1.6499,
-1.5239,
-0.0034
],
[
0.2053,
-1.0274,
-0.2719
],
[
-1.3561,
0.9006,
-0.5513
],
[
1.6767,
-2.8149,
0.6692
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.848599999999999,
0,
0
],
[
0,
5.855,
0
],
[
0,
0,
3.275
]
] | {
"object": {
"SMILES": "N=C(N[N+](=O)[O-])N1CCC[C@@H](N)C1=O",
"gap": 5.069481034815
},
"node": null
} |
[
[
1.8473,
0.2558,
4.3829
],
[
1.7145,
-8.2941,
4.783
],
[
1.3805,
-0.5882,
3.2059
],
[
2.2388,
-6.4517,
3.118
],
[
4.0696,
-7.6196,
4.1455
],
[
3.1305,
-5.6597,
2.3984
],
[
4.9691,
-6.844,
3.4227
],
[
... | [
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
] | [
[
6.048,
0,
0
],
[
0,
10.2828,
0
],
[
0,
0,
5.1554
]
] | {
"object": {
"SMILES": "CCOC(=O)[CH][N][N][C](O)c1ccc(C)cc1",
"gap": 4.48987853325
},
"node": null
} |
[
[
2.0014,
1.0405,
-2.9521
],
[
2.5264,
1.7029,
-1.6869
],
[
2.785,
-2.5787,
1.6313
],
[
3.5208,
-2.6813,
3.9368
],
[
1.4682,
-2.7524,
2.0454
],
[
2.2054,
-2.844,
4.363
],
[
5.4135,
-0.2396,
-0.4065
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5374,
0,
0
],
[
0,
6.3772,
0
],
[
0,
0,
9.037500000000001
]
] | {
"object": {
"SMILES": "CCOC(=O)[CH][N][N][C](O)c1ccc(F)cc1",
"gap": 4.522532195309999
},
"node": null
} |
[
[
2.2726,
-0.5593,
-3.1801
],
[
1.9793,
-0.5936,
-1.6875
],
[
3.962,
4.6989,
0.8205
],
[
4.3381,
3.3286,
0.6874
],
[
4.9579,
5.3091,
1.5231
],
[
5.2017,
-0.6394,
0.1463
],
[
5.5465,
3.1911,
1.3217
],
[
... | [
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
] | [
[
6.388299999999999,
0,
0
],
[
0,
8.6092,
0
],
[
0,
0,
6.2683
]
] | {
"object": {
"SMILES": "CCOC(=O)[CH][N][N][C](O)c1ccco1",
"gap": 4.285793145375
},
"node": null
} |
[
[
5.9878,
-0.5846,
1.4613
],
[
5.1633,
-2.9571,
1.7377
],
[
8.4048,
-1.4122,
-4.2524
],
[
4.3327,
-1.5689,
-0.2339
],
[
7.5445,
-0.3945,
-2.0484
],
[
5.5184,
-1.8528,
0.7291
],
[
8.1224,
-1.6475,
-2.7658
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
15,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6419,
0,
0
],
[
0,
5.132099999999999,
0
],
[
0,
0,
7.1796999999999995
]
] | {
"object": {
"SMILES": "CC(C)C[C@@H](N)[P@](=O)(O)C[C@@H](C)C(=O)O",
"gap": 7.170199960675
},
"node": null
} |
[
[
-0.4548,
-1.4731,
0.0347
],
[
0.4997,
1.4063,
-0.1126
],
[
-1.3119,
-0.4376,
-0.005
],
[
-0.9907,
1.0492,
0.0179
],
[
-2.6716,
-0.6105,
-0.0334
],
[
-1.7278,
1.7531,
-0.978
],
[
1.3187,
-1.3941,
0.1203
],... | [
6,
6,
6,
6,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1
] | [
[
4.4327000000000005,
0,
0
],
[
0,
4.965400000000001,
0
],
[
0,
0,
2.8712
]
] | {
"object": {
"SMILES": "OC1=CSSC[C@H]1O",
"gap": 4.405523239595
},
"node": null
} |
[
[
1.7831,
0.5556,
1.1507
],
[
6.2883,
-1.1548,
-0.7779
],
[
2.4655,
1.8347,
1.6414
],
[
5.3969,
-2.3994,
-0.7677
],
[
1.8807,
-1.5444,
-0.1683
],
[
2.7108,
-0.3579,
0.3091
],
[
5.6453,
0.1255,
-0.2079
],
... | [
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,
1,
1
] | [
[
6.6456,
0,
0
],
[
0,
6.8377,
0
],
[
0,
0,
5.4354
]
] | {
"object": {
"SMILES": "NCC[C@@H](C=O)/N=C(/O)[C@H](N)CCN",
"gap": 5.711669721995
},
"node": null
} |
[
[
1.1331,
-1.5748,
-0.1279
],
[
3.5183,
-2.043,
-0.7481
],
[
4.1531,
-1.1145,
2.2862
],
[
4.1142,
0.4217,
2.2956
],
[
2.8644,
-1.6897,
1.6864
],
[
3.7818,
2.4,
0.588
],
[
1.7165,
4.6926,
-0.7893
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5615,
0,
0
],
[
0,
8.4917,
0
],
[
0,
0,
5.361000000000001
]
] | {
"object": {
"SMILES": "CC1(C)CCCC2=C1[C@H]1OC(=O)/C(=C\\O)[C@H]1C2",
"gap": 5.5157477496350005
},
"node": null
} |
[
[
0.5393,
-0.3662,
-0.898
],
[
1.0721,
-0.2645,
1.5383
],
[
4.3905,
1.2033,
1.6687
],
[
7.8719,
0.9097,
0.9549
],
[
7.2711,
0.4395,
2.3017
],
[
3.6146,
-0.654,
-1.4727
],
[
6.8207,
1.2045,
-0.1328
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8599,
0,
0
],
[
0,
4.331200000000001,
0
],
[
0,
0,
5.508900000000001
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1CC[C@@]2(CO)CCCC(=O)[C@]2(C)C1",
"gap": 6.01915837306
},
"node": null
} |
[
[
-2.1019,
1.244,
0.859
],
[
-0.0856,
1.0809,
-1.8313
],
[
0.3364,
-0.2826,
-1.1994
],
[
-1.4351,
2.294,
-0.0608
],
[
-1.6893,
0.249,
-0.2439
],
[
2.8185,
-0.151,
-1.8706
],
[
1.794,
-0.3856,
-0.7449
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2163,
0,
0
],
[
0,
5.3045,
0
],
[
0,
0,
5.6515
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@@H](O)[C@@H]1CN2C(=O)C[C@@H]2O1",
"gap": 6.90624952569
},
"node": null
} |
[
[
2.1667,
-0.5159,
-0.3086
],
[
2.1443,
0.8797,
-0.1054
],
[
0.9959,
-1.2635,
-0.306
],
[
0.9502,
1.5588,
0.1075
],
[
-2.1061,
-2.4549,
-0.1759
],
[
-1.9387,
-2.9884,
-1.5678
],
[
-2.3582,
0.0785,
0.2096
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5488,
0,
0
],
[
0,
7.5337000000000005,
0
],
[
0,
0,
3.7177
]
] | {
"object": {
"SMILES": "[O]N(O)[CH]Cc1c[nH]c2ccccc12",
"gap": 5.015058264715
},
"node": null
} |
[
[
0.8979,
-0.9508,
-0.121
],
[
2.2064,
0.0724,
1.7273
],
[
-0.9973,
1.2723,
-3.0021
],
[
3.5493,
0.8566,
-4.3789
],
[
1.1472,
-0.8428,
-5.5291
],
[
2.2075,
-1.2849,
-4.524
],
[
1.7352,
1.4791,
-1.8148
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5316,
0,
0
],
[
0,
4.4558,
0
],
[
0,
0,
8.5954
]
] | {
"object": {
"SMILES": "C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@]2(C)C[C@@H]1O",
"gap": 5.09941355837
},
"node": null
} |
[
[
1.6658,
-0.1514,
-0.5326
],
[
0.7168,
1.0329,
-0.3182
],
[
3.1295,
0.2309,
-0.2384
],
[
3.574,
0.1027,
1.2472
],
[
-2.4533,
-0.264,
1.1124
],
[
-0.9623,
0.1118,
1.0413
],
[
4.0316,
-0.495,
-1.1331
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6791,
0,
0
],
[
0,
3.1813000000000002,
0
],
[
0,
0,
3.8893000000000004
]
] | {
"object": {
"SMILES": "N[C@@H](CCOC(=O)C(=O)O)C(=O)O",
"gap": 4.36470616202
},
"node": null
} |
[
[
4.191,
-0.9029,
2.0425
],
[
6.0495,
-3.2373,
-3.8336
],
[
3.9952,
-2.1701,
-4.4772
],
[
6.1976,
-3.7551,
-5.1204
],
[
4.1269,
-2.6731,
-5.7704
],
[
3.4979,
-2.15,
-1.3486
],
[
4.951,
-2.442,
-3.4874
],
... | [
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
] | [
[
4.495699999999999,
0,
0
],
[
0,
4.8102,
0
],
[
0,
0,
10.525
]
] | {
"object": {
"SMILES": "CO[C@@H]1C[C@@H](c2ccc(Cl)cc2)NN1",
"gap": 5.40418107093
},
"node": null
} |
[
[
-3.2505,
4.1281,
0.0628
],
[
-6.7811,
0.8014,
0.4201
],
[
-4.5899,
3.9025,
0.1033
],
[
-6.3925,
2.1961,
0.3624
],
[
-2.2796,
3.0509,
-0.0089
],
[
-5.9023,
-0.2252,
0.2611
],
[
-1.3483,
-1.6395,
-0.2883
],... | [
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
] | [
[
10.1552,
0,
0
],
[
0,
9.016300000000001,
0
],
[
0,
0,
2.1474
]
] | {
"object": {
"SMILES": "O=C(O)/C=C/C1=NC2=CC=CC3=CC=CC(=N1)[C@@H]32",
"gap": 1.891191260975
},
"node": null
} |
[
[
4.2884,
-0.478,
-3.0835
],
[
3.2005,
3.1437,
-0.6735
],
[
3.2362,
-0.9813,
-2.0794
],
[
3.2642,
1.9636,
0.2956
],
[
2.09,
1.9597,
1.3019
],
[
2.6421,
0.2154,
-1.3279
],
[
2.2371,
-1.7894,
-2.762
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2072,
0,
0
],
[
0,
6.253,
0
],
[
0,
0,
6.2722999999999995
]
] | {
"object": {
"SMILES": "C[C@H](N)C(=O)O[C@@H](C)C(=O)O",
"gap": 6.30759905459
},
"node": null
} |
[
[
0.9791,
0.1438,
0.1048
],
[
-0.4036,
1.5075,
-1.474
],
[
0.7448,
3.9368,
-0.421
],
[
2.8808,
-1.449,
0.3718
],
[
0.5062,
1.4491,
-0.4777
],
[
2.3368,
-0.3239,
-0.5083
],
[
1.0862,
2.7074,
0.0412
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7965,
0,
0
],
[
0,
7.761800000000001,
0
],
[
0,
0,
4.3778
]
] | {
"object": {
"SMILES": "N[C@H](C=O)CC1=CC(=O)C(=O)C=C1O",
"gap": 3.306183283575
},
"node": null
} |
[
[
0.9734,
0.1735,
-0.1156
],
[
0.5953,
-1.0837,
-0.9107
],
[
2.4259,
0.1184,
0.3623
],
[
3.7433,
1.2052,
2.1589
],
[
-0.8157,
-1.0572,
-1.5255
],
[
-1.9139,
-0.9567,
-0.44
],
[
-1.073,
-0.0299,
-2.5538
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.14,
0,
0
],
[
0,
4.9834,
0
],
[
0,
0,
6.174799999999999
]
] | {
"object": {
"SMILES": "N[C@@H](CCCN(O)C=O)C(=O)O",
"gap": 7.094008082535
},
"node": null
} |
[
[
0.6536,
0.052,
0.1629
],
[
-0.2034,
-0.5299,
1.039
],
[
2.0197,
-0.4208,
0.1072
],
[
-1.5,
-0.1889,
1.2494
],
[
2.5428,
-1.3144,
0.7663
],
[
4.0973,
-0.2116,
-0.8805
],
[
2.7397,
0.2715,
-0.8279
],
[
... | [
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1
] | [
[
6.1958,
0,
0
],
[
0,
2.1965000000000003,
0
],
[
0,
0,
2.6727
]
] | {
"object": {
"SMILES": "N/C=C/C(=O)OO",
"gap": 5.53479571917
},
"node": null
} |
[
[
2.2861,
0.7775,
-2.1861
],
[
6.8396,
0.045,
-0.4669
],
[
7.1597,
-0.3774,
0.9774
],
[
5.7564,
1.1368,
-0.6395
],
[
3.7351,
1.2112,
-2.0732
],
[
6.0682,
-1.1282,
1.7755
],
[
5.6819,
-2.437,
1.0604
],
[
... | [
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
] | [
[
6.3413,
0,
0
],
[
0,
5.5099,
0
],
[
0,
0,
6.8797
]
] | {
"object": {
"SMILES": "CC(=O)N(O)CCC[C@H](N)C(=O)O",
"gap": 5.951129910435
},
"node": null
} |
[
[
0.8674,
0.0775,
0.0052
],
[
0.7666,
-0.9158,
-1.1225
],
[
1.176,
-2.1947,
-1.0834
],
[
1.0371,
-3.0834,
-2.2868
],
[
-0.152,
-2.6055,
-3.1259
],
[
-0.0531,
-1.0948,
-3.3829
],
[
1.9766,
-0.207,
0.8763
],
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9905,
0,
0
],
[
0,
5.2057,
0
],
[
0,
0,
5.704599999999999
]
] | {
"object": {
"SMILES": "O=C1OC(CO)=C(O)[C@H](O)[C@@H]1O",
"gap": 5.44227701
},
"node": null
} |
[
[
0.1273,
0.7187,
0.5626
],
[
5.8251,
4.9479,
1.9266
],
[
1.5989,
0.6737,
0.9927
],
[
5.6464,
3.6418,
1.1435
],
[
7.7167,
-0.7465,
-4.113
],
[
8.0902,
-0.0256,
-2.9757
],
[
6.4096,
-1.2197,
-4.2301
],
[
... | [
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
] | [
[
9.567400000000001,
0,
0
],
[
0,
7.4844,
0
],
[
0,
0,
8.113999999999999
]
] | {
"object": {
"SMILES": "CC[C@H]1NN[C@H](CC)C1NCc1ccccc1",
"gap": 5.796025015650001
},
"node": null
} |
[
[
2.6257,
1.7366,
-0.3934
],
[
7.8104,
-3.4039,
6.4599
],
[
2.324,
0.2798,
-0.0221
],
[
4.0455,
-2.8698,
4.5982
],
[
4.6268,
-0.5743,
4.2298
],
[
5.2747,
-3.0968,
5.2218
],
[
5.8551,
-0.7798,
4.8471
],
[
... | [
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,
1,
1
] | [
[
7.9978,
0,
0
],
[
0,
6.600099999999999,
0
],
[
0,
0,
8.7063
]
] | {
"object": {
"SMILES": "CC[C@H]1NN[C@H](c2ccc(OC)cc2)[C@@H]1N",
"gap": 5.472209533555
},
"node": null
} |
[
[
2.4959,
1.8076,
1.1857
],
[
0.072,
10.3981,
-2.5404
],
[
2.2236,
2.5591,
-0.115
],
[
1.5919,
6.4689,
-2.8991
],
[
-0.4589,
5.6625,
-1.902
],
[
1.1368,
7.7787,
-2.8078
],
[
-0.923,
6.9632,
-1.8009
],
[
... | [
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
] | [
[
5.2973,
0,
0
],
[
0,
10.5254,
0
],
[
0,
0,
6.0593
]
] | {
"object": {
"SMILES": "CCC(=O)/C(=N/O)C(=O)c1ccc(OC)cc1",
"gap": 4.525253333815
},
"node": null
} |
[
[
2.9913,
1.1662,
3.3878
],
[
0.9867,
0.2405,
2.1597
],
[
8.0565,
0.9285,
1.5984
],
[
8.6811,
1.267,
-0.7004
],
[
9.0621,
1.8056,
2.0099
],
[
9.6879,
2.148,
-0.3105
],
[
3.2001,
0.3911,
0.9566
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3607,
0,
0
],
[
0,
5.0367,
0
],
[
0,
0,
6.0918
]
] | {
"object": {
"SMILES": "CC(C)C[C@H]1NN[C@H](c2ccc(F)cc2)[C@@H]1N",
"gap": 5.28445097671
},
"node": null
} |
[
[
5.4829,
2.3171,
1.2847
],
[
4.5987,
3.5585,
-0.7493
],
[
0.0445,
4.4548,
-1.8118
],
[
0.8653,
2.417,
-2.8426
],
[
-0.4858,
4.867,
-3.0271
],
[
0.3421,
2.8198,
-4.0676
],
[
4.2343,
2.6913,
0.4783
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1849,
0,
0
],
[
0,
6.2162,
0
],
[
0,
0,
7.491899999999999
]
] | {
"object": {
"SMILES": "CC(C)C(=O)/C(=N/O)C(=O)c1ccc(F)cc1",
"gap": 4.568791549895
},
"node": null
} |
[
[
-2.5053,
-3.7951,
-0.8961
],
[
-3.4454,
-2.6423,
-0.8497
],
[
1.4776,
1.4525,
-3.886
],
[
-0.3504,
1.8666,
-2.3471
],
[
1.2921,
2.7044,
-4.4572
],
[
-0.5474,
3.125,
-2.909
],
[
-1.9695,
-2.4102,
-0.5431
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3915,
0,
0
],
[
0,
9.2605,
0
],
[
0,
0,
6.5924
]
] | {
"object": {
"SMILES": "O=C(/C(=N\\O)C(=O)C1CC1)c1ccc(F)cc1",
"gap": 4.865395646940001
},
"node": null
} |
[
[
-1.6629,
0.2683,
-0.3126
],
[
-1.0607,
0.4613,
-1.5577
],
[
-0.865,
0.0414,
0.8091
],
[
0.3284,
0.4307,
-1.6772
],
[
0.5247,
0.0044,
0.6835
],
[
6.6189,
2.3227,
-0.4927
],
[
7.2265,
1.0448,
-1.0085
],
[... | [
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
] | [
[
10.6726,
0,
0
],
[
0,
4.1658,
0
],
[
0,
0,
4.4368
]
] | {
"object": {
"SMILES": "N[C@@H]1[C@@H](c2ccccc2)NN[C@@H]1C1CC1",
"gap": 5.35520057784
},
"node": null
} |
[
[
1.3424,
0.2192,
-1.5807
],
[
2.2284,
0.1551,
-0.3311
],
[
6.7656,
3.3921,
1.2125
],
[
5.4151,
3.8795,
-0.7184
],
[
7.9029,
3.8474,
0.548
],
[
6.5419,
4.3431,
-1.4002
],
[
5.5044,
3.3979,
0.5965
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2454,
0,
0
],
[
0,
5.476500000000001,
0
],
[
0,
0,
4.9138
]
] | {
"object": {
"SMILES": "CC[C@H]1NN[C@H](c2ccc(F)cc2)[C@@H]1N",
"gap": 5.27356642269
},
"node": null
} |
[
[
3.3237,
-0.1455,
-0.4406
],
[
2.3638,
-0.1529,
0.7659
],
[
0.1982,
3.6103,
3.3771
],
[
1.7349,
5.4825,
3.261
],
[
-0.4008,
4.1643,
4.5051
],
[
1.1502,
6.0449,
4.3879
],
[
1.2683,
4.2613,
2.7462
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.581300000000001,
0,
0
],
[
0,
8.1012,
0
],
[
0,
0,
7.2543999999999995
]
] | {
"object": {
"SMILES": "CCC(=O)/C(=N/O)C(=O)c1ccc(F)cc1",
"gap": 4.821857430860001
},
"node": null
} |
[
[
0.6142,
-0.0619,
-1.7033
],
[
7.4449,
-2.4211,
-2.5612
],
[
6.5812,
-1.7907,
-1.6705
],
[
6.939,
-3.1948,
-3.6096
],
[
4.6753,
-2.7005,
-2.8717
],
[
2.124,
-0.1485,
-1.7274
],
[
5.1931,
-1.9277,
-1.8238
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3651,
0,
0
],
[
0,
4.7926,
0
],
[
0,
0,
4.9817
]
] | {
"object": {
"SMILES": "CC(=O)/C(=N/O)C(=O)c1cccc(F)c1",
"gap": 4.846347677405
},
"node": null
} |
[
[
0.5018,
-0.0536,
0.4878
],
[
2.0295,
-0.1417,
0.5619
],
[
2.6996,
1.2047,
0.8643
],
[
4.2297,
1.1235,
0.9428
],
[
4.8981,
2.4721,
1.2384
],
[
6.4271,
2.3871,
1.3207
],
[
7.0848,
3.7584,
1.5847
],
[
... | [
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
] | [
[
11.4559,
0,
0
],
[
0,
8.1568,
0
],
[
0,
0,
8.168199999999999
]
] | {
"object": {
"SMILES": "CCCCCCC[C](O)[N][N][CH]c1ccoc1",
"gap": 4.843626538900001
},
"node": null
} |
[
[
2.9355,
-3.4096,
2.8178
],
[
6.4702,
5.6491,
-2.0503
],
[
8.7526,
4.8506,
-1.3449
],
[
7.6614,
3.8825,
-3.4053
],
[
3.1599,
-0.8917,
2.5973
],
[
4.616,
-2.2882,
1.2921
],
[
3.7529,
0.2436,
2.0521
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2812,
0,
0
],
[
0,
10.4939,
0
],
[
0,
0,
7.586500000000001
]
] | {
"object": {
"SMILES": "Cc1ccc(C(=O)N/N=C/C(C)(C)C)cc1",
"gap": 5.26812414568
},
"node": null
} |
[
[
2.2982,
-2.0231,
-1.771
],
[
0.3229,
-1.003,
-0.5732
],
[
4.0856,
-0.8398,
0.532
],
[
2.5681,
-1.0562,
0.5833
],
[
7.1322,
2.3231,
3.4408
],
[
7.9507,
2.8087,
4.3858
],
[
4.7321,
-0.8855,
1.9242
],
[
... | [
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
] | [
[
9.1774,
0,
0
],
[
0,
6.7974,
0
],
[
0,
0,
9.2111
]
] | {
"object": {
"SMILES": "CC(C)CCC/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.65858912056
},
"node": null
} |
[
[
1.2932,
0.4151,
0.0811
],
[
0.4225,
-0.5184,
0.5035
],
[
3.1672,
1.3456,
-1.2509
],
[
2.5609,
-0.9296,
-1.6566
],
[
-3.0757,
-2.4931,
2.9774
],
[
-2.7248,
-0.1591,
3.6015
],
[
4.1565,
1.2007,
-2.2221
],
... | [
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
] | [
[
9.9654,
0,
0
],
[
0,
5.7631,
0
],
[
0,
0,
8.4952
]
] | {
"object": {
"SMILES": "O=C(/C=C/c1ccncc1)[N]C1=C[CH]NC=C1",
"gap": 4.01095815637
},
"node": null
} |
[
[
5.8736,
0.7619,
1.0354
],
[
4.4651,
-4.4748,
-0.0303
],
[
3.947,
-3.2496,
-0.2557
],
[
2.6919,
-5.9528,
-1.1938
],
[
2.427,
-7.2657,
-1.4377
],
[
4.5235,
-6.9492,
-0.1546
],
[
2.6856,
1.2278,
-0.5838
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1086,
0,
0
],
[
0,
10.2249,
0
],
[
0,
0,
4.0208
]
] | {
"object": {
"SMILES": "Cc1ncsc1C(=O)/C=C/c1ccsc1",
"gap": 4.13068825059
},
"node": null
} |
[
[
1.1804,
-1.6806,
-0.6155
],
[
-0.3888,
3.7006,
-4.4384
],
[
2.0546,
0.2398,
-1.9984
],
[
2.6766,
1.6803,
-3.9755
],
[
0.8602,
-0.7035,
-1.7566
],
[
0.7367,
2.7874,
-4.0712
],
[
2.0206,
2.6866,
-4.6558
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8963,
0,
0
],
[
0,
7.5251,
0
],
[
0,
0,
6.284
]
] | {
"object": {
"SMILES": "Cc1nn(C[C@H](C)C(=N)NO)cc1Cl",
"gap": 5.736159968540001
},
"node": null
} |
[
[
-0.3666,
1.4587,
-0.1768
],
[
-1.3528,
0.4868,
-0.2378
],
[
2.1593,
-3.0796,
0.3088
],
[
2.296,
-4.5541,
0.6938
],
[
1.3125,
-0.2691,
0.0494
],
[
0.0498,
-5.0082,
0.0059
],
[
0.9695,
1.0703,
-0.0361
],
... | [
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
] | [
[
5.7341,
0,
0
],
[
0,
8.8343,
0
],
[
0,
0,
2.5361000000000002
]
] | {
"object": {
"SMILES": "Oc1ccc(Cl)cc1C1=NCNCC1",
"gap": 4.40280210109
},
"node": null
} |
[
[
2.908,
-1.3441,
0.2696
],
[
2.8348,
2.2683,
-0.3042
],
[
3.3948,
3.2352,
-1.0794
],
[
4.6931,
5.4213,
-2.7305
],
[
4.8729,
6.1142,
-4.0901
],
[
4.167,
0.5391,
-1.4146
],
[
3.2298,
0.8974,
-0.4775
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1037,
0,
0
],
[
0,
9.0382,
0
],
[
0,
0,
7.1158
]
] | {
"object": {
"SMILES": "COC1=CC(=O)/C(=C2/CCN=C(S)N2)C=C1",
"gap": 3.5728548570650003
},
"node": null
} |
[
[
2.6015,
-1.4524,
-0.1373
],
[
2.6864,
2.1828,
0.1988
],
[
3.1154,
3.1563,
1.0783
],
[
3.9514,
5.3583,
2.8939
],
[
4.0836,
6.2151,
4.1502
],
[
3.5286,
0.4742,
1.704
],
[
2.8914,
0.8257,
0.5178
],
[
3... | [
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
] | [
[
4.3663,
0,
0
],
[
0,
9.2505,
0
],
[
0,
0,
7.931
]
] | {
"object": {
"SMILES": "COc1ccc(C2=N[C@H](N)NCC2)c(O)c1",
"gap": 4.58239724242
},
"node": null
} |
[
[
1.7419,
-0.675,
-1.1028
],
[
-1.0838,
5.8448,
4.5903
],
[
0.7363,
2.704,
4.986
],
[
1.3438,
1.7278,
4.2214
],
[
2.6237,
-0.4821,
2.7218
],
[
2.8742,
-1.6151,
1.729
],
[
0.1649,
3.91,
2.9585
],
[
2.7... | [
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
] | [
[
5.7970999999999995,
0,
0
],
[
0,
8.8549,
0
],
[
0,
0,
7.9248
]
] | {
"object": {
"SMILES": "COc1ccc(C2=N[C@H](C)NCC2)c(O)c1",
"gap": 4.6204931814900005
},
"node": null
} |
[
[
1.4787,
0.0281,
-0.9589
],
[
4.0992,
-0.8049,
1.4437
],
[
4.5704,
-1.8826,
2.1675
],
[
5.6777,
-4.0796,
3.8119
],
[
5.8617,
-5.2716,
4.7523
],
[
2.3852,
-2.2263,
0.4771
],
[
4.4418,
-6.6404,
3.399
],
[
... | [
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
] | [
[
6.271100000000001,
0,
0
],
[
0,
8.4977,
0
],
[
0,
0,
7.3184
]
] | {
"object": {
"SMILES": "COc1ccc(C2=NCNCC2)c(O)c1",
"gap": 4.623214319995001
},
"node": null
} |
[
[
8.2267,
1.6325,
2.9061
],
[
7.5341,
-0.9744,
-0.6214
],
[
8.9516,
-0.8845,
-0.0234
],
[
4.4848,
0.2956,
1.6243
],
[
8.0467,
0.4001,
2.0143
],
[
6.5021,
-0.9757,
0.5109
],
[
4.1943,
-1.0054,
1.3157
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.924799999999999,
0,
0
],
[
0,
4.7856000000000005,
0
],
[
0,
0,
4.9994
]
] | {
"object": {
"SMILES": "C[C@H]1[C@@H]2O[CH][C](Cl)C(=O)[C@H]2CC[C@H]1O",
"gap": 3.81503618401
},
"node": null
} |
[
[
8.3502,
1.3142,
3.0407
],
[
7.6072,
-0.9628,
-0.6996
],
[
9.0336,
-0.9064,
-0.1283
],
[
4.7621,
-2.4049,
2.2706
],
[
4.5965,
-0.0016,
1.7804
],
[
8.1676,
0.1692,
2.0382
],
[
4.4028,
-1.2991,
1.3732
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0088,
0,
0
],
[
0,
5.7757000000000005,
0
],
[
0,
0,
5.24
]
] | {
"object": {
"SMILES": "C[C@H]1[C@@H]2O[CH][C](C=O)C(=O)[C@H]2CC[C@H]1O",
"gap": 3.4123076852700005
},
"node": null
} |
[
[
1.2147,
2.6269,
-2.1739
],
[
1.5599,
4.1067,
-1.9444
],
[
-0.4697,
0.6537,
1.192
],
[
0.9576,
1.9209,
-0.8364
],
[
-0.0851,
-0.1297,
0.1541
],
[
0.4943,
4.8369,
-1.1199
],
[
0.6304,
0.4291,
-1.0007
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0301,
0,
0
],
[
0,
7.699199999999999,
0
],
[
0,
0,
5.0083
]
] | {
"object": {
"SMILES": "O=C1C(Cl)=CO[C@H]2[C@H](O)[C@H](O)CC[C@H]12",
"gap": 5.00145257219
},
"node": null
} |
[
[
3.3171,
1.1683,
-0.502
],
[
0.9571,
0.2786,
-0.2326
],
[
0.9777,
-6.5774,
0.5533
],
[
1.9864,
-7.6,
0.5221
],
[
1.3372,
-5.2707,
0.4166
],
[
3.3028,
-7.2948,
0.368
],
[
2.4443,
0.0393,
0.0692
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0469,
0,
0
],
[
0,
10.7705,
0
],
[
0,
0,
2.7527999999999997
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1NO/C(=C2/C=CC=CC2=O)N1",
"gap": 3.594623965105
},
"node": null
} |
[
[
1.7169,
-2.0442,
-0.8947
],
[
1.3995,
-1.6518,
1.5863
],
[
3.1028,
1.7907,
1.039
],
[
3.4081,
-0.6491,
0.3567
],
[
1.9108,
-1.0588,
0.2664
],
[
3.6886,
0.4388,
1.3654
],
[
4.3913,
0.2662,
2.5161
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0341000000000005,
0,
0
],
[
0,
5.5798000000000005,
0
],
[
0,
0,
7.9837
]
] | {
"object": {
"SMILES": "C/C(CC(C)C)=C1\\SC(=S)N=C1O",
"gap": 3.265366206
},
"node": null
} |
[
[
1.7019,
-3.8387,
-0.5812
],
[
5.2957,
-0.9186,
0.0395
],
[
3.0322,
-3.2011,
-0.9916
],
[
4.0324,
-3.1271,
0.1858
],
[
5.3118,
-2.4086,
-0.1791
],
[
6.418,
-3.0246,
-0.6703
],
[
6.6354,
-4.44,
-0.9721
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.2181,
0,
0
],
[
0,
5.8071,
0
],
[
0,
0,
3.2221
]
] | {
"object": {
"SMILES": "CCC/C(C)=C1/SC(=S)N=C1O",
"gap": 3.28169303703
},
"node": null
} |
[
[
1.1195,
-0.0487,
0.2282
],
[
1.276,
4.8299,
0.4057
],
[
4.7668,
-1.2066,
-0.2235
],
[
3.3781,
-1.231,
-0.068
],
[
5.485,
-0.0032,
-0.2568
],
[
3.8397,
4.6331,
0.1151
],
[
2.6167,
-0.0534,
0.0636
],
[
... | [
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
] | [
[
6.026,
0,
0
],
[
0,
8.8792,
0
],
[
0,
0,
1.9028999999999998
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/Nc2cccc(C)c2O1",
"gap": 4.658589120559999
},
"node": null
} |
[
[
2.8586,
-1.3004,
0.6457
],
[
-1.0589,
7.7101,
-3.1281
],
[
1.2602,
6.2797,
-2.3631
],
[
2.3892,
5.5391,
-1.9713
],
[
2.9992,
1.0638,
-0.2405
],
[
-0.2299,
4.4096,
-1.8191
],
[
2.1668,
-0.0618,
0.0976
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1527,
0,
0
],
[
0,
10.473199999999999,
0
],
[
0,
0,
5.6545
]
] | {
"object": {
"SMILES": "COc1ccc2c(c1)N/C(=C\\C(C)=O)O2",
"gap": 4.4980419487650005
},
"node": null
} |
[
[
0.8257,
-0.1132,
-0.2474
],
[
5.1529,
2.4602,
0.4913
],
[
9.3255,
-0.1131,
0.5709
],
[
3.0196,
1.0934,
0.0985
],
[
3.0478,
-1.3156,
-0.2358
],
[
7.8835,
-2.2153,
0.1299
],
[
2.3338,
-0.1079,
-0.1346
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.0312,
0,
0
],
[
0,
6.5875,
0
],
[
0,
0,
2.407
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/Nc2cc(C)cc(C)c2O1",
"gap": 4.625935458500001
},
"node": null
} |
[
[
0.8058,
-0.1233,
0.0959
],
[
2.2419,
2.4469,
0.0618
],
[
9.3454,
-0.0897,
0.2229
],
[
3.0253,
-1.307,
0.1567
],
[
4.4111,
1.1686,
0.1231
],
[
7.8737,
-2.2182,
0.241
],
[
2.3165,
-0.0929,
0.1192
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.0357,
0,
0
],
[
0,
6.6045,
0
],
[
0,
0,
1.9079000000000002
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/Nc2cc(C)c(C)cc2O1",
"gap": 4.60416635046
},
"node": null
} |
[
[
0.9935,
-0.2316,
0.0246
],
[
6.76,
4.6163,
0.3848
],
[
2.4654,
2.3557,
0.2951
],
[
3.2272,
-1.3752,
-0.2454
],
[
4.6276,
-1.4097,
-0.3241
],
[
7.8579,
2.3014,
0.0258
],
[
2.5017,
-0.1933,
-0.0494
],
[
... | [
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
] | [
[
8.5879,
0,
0
],
[
0,
7.9954,
0
],
[
0,
0,
2.0671
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/Nc2ccc(C)c(C)c2O1",
"gap": 4.61505090448
},
"node": null
} |
[
[
3.1397,
1.0155,
-0.8329
],
[
-3.1971,
-4.1756,
4.1183
],
[
-1.8356,
-6.1613,
4.7862
],
[
-2.1709,
-4.2445,
6.3958
],
[
0.5671,
-4.2742,
5.0169
],
[
1.7881,
-3.7242,
4.6076
],
[
2.9732,
-0.6084,
1.0981
],
... | [
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
] | [
[
8.1328,
0,
0
],
[
0,
8.432599999999999,
0
],
[
0,
0,
8.6066
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1\\Nc2cc(C(C)(C)C)ccc2O1",
"gap": 4.5633492728850005
},
"node": null
} |
[
[
0.6102,
0.3315,
-0.5565
],
[
4.6821,
-5.0137,
5.7858
],
[
2.0576,
-0.1571,
-0.7459
],
[
3.2142,
-0.4251,
1.4928
],
[
3.6504,
-1.1753,
2.5969
],
[
3.4031,
-5.8845,
3.7103
],
[
2.3009,
-2.3978,
0.4019
],
... | [
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
] | [
[
5.5094,
0,
0
],
[
0,
8.241999999999999,
0
],
[
0,
0,
8.3508
]
] | {
"object": {
"SMILES": "CCc1ccc2c(c1)N/C(=C/C(C)=O)O2",
"gap": 4.59872407345
},
"node": null
} |
[
[
0.8919,
-0.0004,
-0.2848
],
[
9.4011,
0.0183,
0.5275
],
[
3.0734,
1.2157,
0.1215
],
[
4.469,
1.2716,
0.2711
],
[
3.1273,
-1.1766,
-0.3114
],
[
7.9666,
-2.0694,
-0.0034
],
[
2.3989,
0.0202,
-0.1624
],
[
... | [
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
] | [
[
10.034500000000001,
0,
0
],
[
0,
5.3359000000000005,
0
],
[
0,
0,
2.4983000000000004
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1/Nc2cc(C)ccc2O1",
"gap": 4.59328179644
},
"node": null
} |
[
[
1.0055,
-0.2015,
-0.1325
],
[
0.012,
4.2014,
4.8756
],
[
1.3106,
4.5562,
5.2513
],
[
-0.23,
3.285,
3.8408
],
[
2.4313,
4.0081,
4.6059
],
[
3.0622,
0.8588,
1.0297
],
[
2.5205,
-0.0418,
0.0237
],
[
0.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3843,
0,
0
],
[
0,
6.1814,
0
],
[
0,
0,
6.9951
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1\\Nc2ccccc2O1",
"gap": 4.5851183809250005
},
"node": null
} |
[
[
1.033,
-0.3668,
0.4805
],
[
1.0262,
-1.3097,
-6.6544
],
[
2.1768,
-1.1355,
-5.8685
],
[
3.0164,
-0.466,
-1.1842
],
[
-0.4298,
-1.1365,
-4.6837
],
[
2.5335,
-0.3168,
0.1822
],
[
-0.2376,
-1.3076,
-6.0625
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7478,
0,
0
],
[
0,
1.9626,
0
],
[
0,
0,
9.2801
]
] | {
"object": {
"SMILES": "CC(=O)/C=C1\\Nc2cc(Cl)ccc2O1",
"gap": 4.5170899183
},
"node": null
} |
[
[
6.7081,
1.8653,
-0.7333
],
[
4.1453,
-2.8253,
0.0428
],
[
5.3572,
1.2827,
-0.3461
],
[
5.758,
-6.4639,
3.5294
],
[
5.5704,
-2.7705,
0.546
],
[
5.9223,
-1.7796,
1.6553
],
[
5.7967,
-0.3069,
1.3782
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9113,
0,
0
],
[
0,
10.366,
0
],
[
0,
0,
5.6001
]
] | {
"object": {
"SMILES": "CCOC(=O)/C(=N/NC1=N[CH]N[N]1)C(C)=O",
"gap": 4.60416635046
},
"node": null
} |
[
[
2.1395,
0.4585,
1.8248
],
[
5.0705,
1.3132,
-2.2515
],
[
3.4986,
0.9623,
1.3286
],
[
3.6251,
0.938,
-0.1987
],
[
11.1794,
3.2013,
0.4917
],
[
10.0917,
1.2087,
1.3092
],
[
8.7083,
3.1322,
0.4239
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.3599,
0,
0
],
[
0,
5.4396,
0
],
[
0,
0,
5.640499999999999
]
] | {
"object": {
"SMILES": "CCC[C@@H](C)/N=C(O)\\C=C\\c1ccc(F)cc1",
"gap": 4.449061455675
},
"node": null
} |
[
[
3.3176,
-1.281,
0.2018
],
[
4.0766,
3.5994,
-0.7257
],
[
3.2817,
1.3846,
0.6765
],
[
2.4215,
2.66,
0.5651
],
[
4.708,
1.6237,
0.22
],
[
3.9452,
-2.1676,
0.6308
],
[
1.3205,
2.8185,
1.193
],
[
2.8621... | [
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1
] | [
[
4.523700000000001,
0,
0
],
[
0,
6.5502,
0
],
[
0,
0,
3.1933
]
] | {
"object": {
"SMILES": "N#CS[C@@H]1C([NH])=N[CH]N=C1O",
"gap": 4.3973598240800005
},
"node": null
} |
[
[
1.1671,
-2.0144,
0.5656
],
[
5.9459,
-1.2412,
1.0508
],
[
5.6749,
6.0836,
1.2873
],
[
4.9423,
5.1622,
0.6404
],
[
7.0133,
5.7315,
1.7306
],
[
2.6423,
0.1504,
0.4563
],
[
2.4514,
-1.2434,
0.6224
],
[
... | [
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
] | [
[
7.1585,
0,
0
],
[
0,
10.153,
0
],
[
0,
0,
2.9325
]
] | {
"object": {
"SMILES": "Cc1cc(NC(=O)[C@H]2C=CC=NC2=O)n(C)n1",
"gap": 2.876243399785
},
"node": null
} |
[
[
0.8859,
-3.6112,
2.477
],
[
0.4805,
-3.315,
1.1732
],
[
0.4248,
-2.8552,
3.5542
],
[
-0.8482,
-1.9153,
-0.49
],
[
-2.296,
-2.3591,
-0.8415
],
[
-0.8636,
-1.4901,
2.0032
],
[
-4.4207,
-4.1678,
-3.831
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5777,
0,
0
],
[
0,
5.8823,
0
],
[
0,
0,
10.3767
]
] | {
"object": {
"SMILES": "O/C(CCc1cccc(F)c1)=N/C1CNNC1",
"gap": 5.325268054285001
},
"node": null
} |
[
[
-2.5599,
-0.6806,
0.2208
],
[
-3.0705,
-0.2197,
1.4345
],
[
-1.4595,
-0.0469,
-0.3621
],
[
-2.4817,
0.8777,
2.0671
],
[
0.336,
1.7848,
-0.3445
],
[
-0.004,
3.2305,
-0.8229
],
[
3.1001,
4.2043,
-3.3871
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6805,
0,
0
],
[
0,
8.4505,
0
],
[
0,
0,
8.1536
]
] | {
"object": {
"SMILES": "O/C(CCc1ccccc1F)=N/C1CNNC1",
"gap": 5.43683473299
},
"node": null
} |
[
[
3.911,
-1.4823,
-2.0623
],
[
4.7757,
-0.5567,
-1.2013
],
[
-0.5048,
3.8016,
-2.9868
],
[
0.2631,
2.4863,
-2.7804
],
[
-0.1813,
4.8216,
-1.8842
],
[
0.0211,
1.906,
-1.3767
],
[
-0.4342,
4.2312,
-0.4861
],
... | [
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
] | [
[
7.134,
0,
0
],
[
0,
7.9697,
0
],
[
0,
0,
7.0258
]
] | {
"object": {
"SMILES": "CCN1CCC(=O)N(CC2CCCCC2)C1=O",
"gap": 6.462703949375
},
"node": null
} |
[
[
3.3985,
5.6412,
-2.5322
],
[
3.5732,
6.7397,
-1.6854
],
[
2.8734,
4.4659,
-2.0131
],
[
-3.4151,
4.3767,
4.2397
],
[
-4.3492,
3.813,
3.1934
],
[
3.2007,
6.5967,
-0.3512
],
[
-0.4658,
3.9369,
2.5917
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.2115,
0,
0
],
[
0,
5.8812,
0
],
[
0,
0,
8.5183
]
] | {
"object": {
"SMILES": "O/C(=N/c1ccccn1)[C@@H]1C[C@@H](C2CC2)NN1",
"gap": 5.028663957240001
},
"node": null
} |
[
[
7.3303,
-8.1009,
-7.9658
],
[
7.6855,
-6.9609,
-10.052
],
[
6.3474,
-1.2396,
-5.9269
],
[
5.5199,
-6.8489,
-8.9496
],
[
5.0386,
-5.4494,
-9.3587
],
[
7.4391,
-0.6569,
-6.4783
],
[
6.028,
-2.5094,
-6.5337
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.938600000000001,
0,
0
],
[
0,
9.3891,
0
],
[
0,
0,
5.5136
]
] | {
"object": {
"SMILES": "CN(C)CCN1C(=O)N=C2C=CS[C@@H]2C1=O",
"gap": 3.485778424905001
},
"node": null
} |
[
[
6.6406,
-6.1296,
-0.8624
],
[
5.6229,
-5.693,
-1.9022
],
[
5.6798,
0.4533,
2.3116
],
[
4.4594,
0.7209,
3.0346
],
[
5.6813,
-0.4344,
1.2857
],
[
3.2797,
0.123,
2.7079
],
[
4.4431,
-2.1109,
-0.0255
],
[
... | [
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
] | [
[
6.4718,
0,
0
],
[
0,
8.3811,
0
],
[
0,
0,
6.678100000000001
]
] | {
"object": {
"SMILES": "CCO/N=C(/O)[C@H]1[CH]c2ccccc2[N]C1=O",
"gap": 2.838147460715
},
"node": null
} |
[
[
7.6502,
1.3516,
-1.3478
],
[
8.0427,
3.5895,
2.9914
],
[
1.8029,
0.9624,
2.0941
],
[
2.0524,
-0.136,
3.0154
],
[
2.691,
1.2696,
1.1325
],
[
3.2132,
-0.8383,
3.0063
],
[
7.8603,
2.5991,
0.8644
],
[
7... | [
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
] | [
[
8.155800000000001,
0,
0
],
[
0,
5.9781,
0
],
[
0,
0,
5.8445
]
] | {
"object": {
"SMILES": "COC[C@H](C)N1C(=O)N=C2C=CC=C[C@H]2C1=O",
"gap": 4.049054095440001
},
"node": null
} |
[
[
0.1473,
-2.1993,
2.4223
],
[
0.3117,
-1.5766,
1.2419
],
[
5.024,
2.0489,
-3.8618
],
[
6.2259,
1.1436,
-3.8634
],
[
1.2751,
-2.9341,
3.0062
],
[
3.27,
-1.3849,
-1.9728
],
[
4.9174,
0.6542,
-3.2763
],
[
... | [
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
] | [
[
7.8433,
0,
0
],
[
0,
6.509600000000001,
0
],
[
0,
0,
8.689499999999999
]
] | {
"object": {
"SMILES": "O=C1N=CC=C[C@@H]1/C(O)=N\\C/C(O)=N\\C1CC1",
"gap": 2.446303515995001
},
"node": null
} |
[
[
7.0619,
-4.5009,
-0.2779
],
[
6.8437,
-3.0242,
-0.6207
],
[
7.88,
4.7099,
0.8366
],
[
7.2963,
3.7136,
0.1477
],
[
8.5286,
4.4099,
2.1179
],
[
6.1989,
-0.4798,
0.7031
],
[
7.3173,
2.3141,
0.6913
],
[
... | [
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
] | [
[
4.958500000000001,
0,
0
],
[
0,
10.8625,
0
],
[
0,
0,
4.4184
]
] | {
"object": {
"SMILES": "CC/N=C(/O)C/N=C(/O)[C@H]1C=CC=NC1=O",
"gap": 2.8708011227750005
},
"node": null
} |
[
[
0.4088,
-1.7976,
0.7413
],
[
1.7852,
-1.7758,
0.1033
],
[
7.6538,
2.2423,
-0.6726
],
[
7.8602,
1.0931,
0.0807
],
[
6.6456,
2.2408,
-1.6416
],
[
6.1055,
0.0683,
-1.186
],
[
7.1569,
-3.19,
1.774
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9766,
0,
0
],
[
0,
7.222199999999999,
0
],
[
0,
0,
4.5335
]
] | {
"object": {
"SMILES": "CCON[CH]C1=C[N]N=C1c1cccnc1",
"gap": 4.17422646667
},
"node": null
} |
[
[
2.2706,
-0.7029,
-1.2609
],
[
4.1553,
-0.1745,
0.2131
],
[
3.4856,
4.492,
-1.9599
],
[
4.6051,
4.2157,
-1.1747
],
[
2.2154,
4.1477,
-1.4936
],
[
4.4507,
3.6011,
0.0689
],
[
2.0633,
3.5322,
-0.2513
],
[
... | [
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
] | [
[
5.3598,
0,
0
],
[
0,
6.7047,
0
],
[
0,
0,
7.4474
]
] | {
"object": {
"SMILES": "CN(C)C(=O)[C@@H]1CNN[C@@H]1c1ccccc1",
"gap": 5.94840877193
},
"node": null
} |
[
[
1.3015,
-2.6278,
-2.5465
],
[
9.1844,
2.8534,
-1.1677
],
[
7.861,
2.5324,
-1.3662
],
[
9.9085,
1.6101,
-1.1969
],
[
3.2525,
-2.6249,
-4.0892
],
[
2.8022,
-2.3433,
-2.7238
],
[
7.8486,
1.1062,
-1.5057
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.283100000000001,
0,
0
],
[
0,
7.5133,
0
],
[
0,
0,
4.1572
]
] | {
"object": {
"SMILES": "C[C@@H](C#N)SC1=NN[C](C2=N[CH]C=C2)O1",
"gap": 4.171505328165001
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.