position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.1749,
1.0476,
0.1589
],
[
2.6287,
0.5411,
0.1641
],
[
5.9753,
-3.9938,
-3.7783
],
[
4.6871,
-4.6766,
-3.317
],
[
5.9202,
-3.8056,
-5.2994
],
[
2.6489,
-1.9155,
-0.4808
],
[
3.2667,
-0.3039,
-2.1438
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3818,
0,
0
],
[
0,
7.5123999999999995,
0
],
[
0,
0,
8.6145
]
] | {
"object": {
"SMILES": "CCc1ccc([C@@H]2CCCC(O)=N2)cc1",
"gap": 6.179705544855
},
"node": null
} |
[
[
0.9391,
0.3406,
1.0307
],
[
2.6307,
-0.8668,
-0.4408
],
[
3.9351,
-1.0244,
-0.9002
],
[
3.4081,
0.9183,
0.9244
],
[
6.8255,
1.0682,
-1.5232
],
[
8.2732,
-0.119,
-3.032
],
[
2.3347,
0.1271,
0.499
],
[
... | [
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
] | [
[
9.0892,
0,
0
],
[
0,
4.3141,
0
],
[
0,
0,
5.8879
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H]2CNCC(O)=N2)nc1",
"gap": 5.37696968588
},
"node": null
} |
[
[
1.9702,
-0.6346,
2.5007
],
[
5.3159,
2.7485,
0.0703
],
[
6.8142,
3.4683,
-1.6664
],
[
3.9461,
-0.492,
-0.8928
],
[
2.8464,
-0.4353,
1.3008
],
[
5.6704,
1.2701,
-0.1948
],
[
4.4823,
0.3635,
0.0237
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.909800000000001,
0,
0
],
[
0,
5.7616000000000005,
0
],
[
0,
0,
7.0736
]
] | {
"object": {
"SMILES": "Cc1nc([C@@H]2CNCC(O)=N2)cs1",
"gap": 5.483094087575001
},
"node": null
} |
[
[
0.5839,
1.2188,
-0.2362
],
[
1.1417,
-1.0037,
0.4913
],
[
-2.2985,
0.9817,
-2.4598
],
[
-2.1999,
3.4108,
-2.5066
],
[
-0.9135,
0.8516,
-0.3054
],
[
-1.6116,
1.5701,
-1.436
],
[
-0.2279,
-1.3818,
-0.0596
]... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.824,
0,
0
],
[
0,
7.6791,
0
],
[
0,
0,
5.2166
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cscn2)CNC1",
"gap": 5.43683473299
},
"node": null
} |
[
[
-1.1965,
-0.2812,
-0.7176
],
[
-0.9625,
-1.004,
0.4512
],
[
-0.4168,
0.8428,
-0.986
],
[
0.0524,
-0.5636,
1.3019
],
[
1.2376,
3.449,
0.8804
],
[
1.6469,
5.285,
-0.619
],
[
0.5758,
1.2037,
-0.0694
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.962,
0,
0
],
[
0,
7.843999999999999,
0
],
[
0,
0,
5.1851
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccccn2)CNC1",
"gap": 5.401459932425
},
"node": null
} |
[
[
0.4345,
-0.9409,
-0.8372
],
[
1.2183,
0.1948,
-0.6176
],
[
-1.007,
-0.3097,
0.9914
],
[
-1.2392,
-3.4822,
0.9155
],
[
-1.5514,
-5.3365,
-0.5838
],
[
-0.681,
-1.2058,
-0.0373
],
[
0.8872,
1.0684,
0.4073
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.016,
0,
0
],
[
0,
8.219899999999999,
0
],
[
0,
0,
5.1121
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccc(F)c(F)c2)CNC1",
"gap": 5.815072985185
},
"node": null
} |
[
[
2.2955,
1.4281,
-0.5179
],
[
4.4552,
-2.7029,
-2.4357
],
[
4.5738,
-1.3506,
-2.7358
],
[
3.6305,
-3.305,
2.3126
],
[
3.6158,
-3.1058,
-1.3916
],
[
2.6014,
-2.2523,
1.9004
],
[
3.8546,
-0.4012,
-2.0029
],
... | [
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
] | [
[
4.1553,
0,
0
],
[
0,
8.6292,
0
],
[
0,
0,
6.8554
]
] | {
"object": {
"SMILES": "COc1ccccc1[C@@H]1CCCC(O)=N1",
"gap": 5.9266396638900005
},
"node": null
} |
[
[
1.6739,
0.9688,
0.7213
],
[
7.0808,
1.7394,
-4.3527
],
[
6.2312,
0.6745,
-5.0469
],
[
6.9508,
3.0584,
-5.1242
],
[
3.5926,
1.8949,
-2.9379
],
[
3.7925,
-0.4579,
-3.3463
],
[
2.9552,
1.6368,
-1.7184
],
[... | [
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
] | [
[
7.2173,
0,
0
],
[
0,
6.848599999999999,
0
],
[
0,
0,
7.6531
]
] | {
"object": {
"SMILES": "COc1ccc([C@@H]2CCCC(O)=N2)cc1",
"gap": 5.787861600135
},
"node": null
} |
[
[
1.5169,
0.5185,
-0.8579
],
[
1.6958,
-3.3378,
2.009
],
[
1.1259,
-2.5078,
0.8582
],
[
2.0914,
-4.7202,
1.4776
],
[
5.3651,
-0.5439,
0.8312
],
[
4.4381,
-1.5399,
0.5214
],
[
3.7691,
1.1109,
0.0653
],
[
... | [
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
] | [
[
6.1126000000000005,
0,
0
],
[
0,
8.5851,
0
],
[
0,
0,
4.6769
]
] | {
"object": {
"SMILES": "Cc1cc(F)ccc1[C@@H]1CCCC(O)=N1",
"gap": 6.07902342017
},
"node": null
} |
[
[
1.4836,
-0.3951,
0.7234
],
[
-2.3177,
-3.2176,
1.9318
],
[
0.6715,
-1.4936,
0.427
],
[
1.0181,
0.9066,
0.5458
],
[
-2.751,
-2.5546,
0.6238
],
[
-1.7988,
-4.6283,
1.6269
],
[
-1.0977,
0.0001,
-0.2446
],
... | [
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
] | [
[
6.0483,
0,
0
],
[
0,
8.7304,
0
],
[
0,
0,
4.012700000000001
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cccc(F)c2)CCC1",
"gap": 6.2041957914
},
"node": null
} |
[
[
0.471,
1.4457,
0.0744
],
[
1.2904,
0.2911,
-0.5033
],
[
-1.0157,
1.189,
-0.2024
],
[
0.7101,
-1.2754,
2.6869
],
[
2.8641,
-1.4461,
1.6298
],
[
1.3043,
-1.4504,
3.9392
],
[
3.4759,
-1.6204,
2.8691
],
[
... | [
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
] | [
[
7.7537,
0,
0
],
[
0,
4.2653,
0
],
[
0,
0,
6.8057
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccc(F)cc2)CCC1",
"gap": 6.07902342017
},
"node": null
} |
[
[
-0.336,
0.6302,
-0.9574
],
[
-0.6706,
-0.9026,
0.8854
],
[
1.5928,
-0.3879,
0.1405
],
[
-3.3028,
-1.2182,
-0.8776
],
[
-4.9795,
0.0554,
-2.039
],
[
-1.1995,
-0.0535,
-0.0967
],
[
1.0352,
0.4483,
-0.8193
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6944,
0,
0
],
[
0,
4.4565,
0
],
[
0,
0,
5.0233
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cc(F)cc(F)c2)CNC1",
"gap": 5.89398600183
},
"node": null
} |
[
[
1.8973,
0.0669,
-1.218
],
[
4.1192,
3.0476,
0.8011
],
[
3.6348,
1.923,
2.862
],
[
3.4003,
2.0846,
0.0857
],
[
2.9152,
0.958,
2.1703
],
[
6.5018,
3.5185,
3.2844
],
[
5.9894,
3.4803,
5.6238
],
[
4.255... | [
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
] | [
[
6.002800000000001,
0,
0
],
[
0,
5.7055,
0
],
[
0,
0,
8.864
]
] | {
"object": {
"SMILES": "COc1ccc([C@@H]2CNCC(O)=N2)cc1",
"gap": 5.793303877145
},
"node": null
} |
[
[
1.0849,
-1.214,
-0.518
],
[
3.4816,
-4.0683,
1.483
],
[
4.665,
-3.6482,
2.0838
],
[
2.6557,
-3.1713,
0.7989
],
[
4.2203,
-1.3992,
1.3319
],
[
7.417,
-1.6233,
1.4768
],
[
9.1895,
-2.3143,
2.9452
],
[
... | [
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
] | [
[
9.597100000000001,
0,
0
],
[
0,
4.8168,
0
],
[
0,
0,
6.112
]
] | {
"object": {
"SMILES": "COc1cccc([C@@H]2CNCC(O)=N2)c1",
"gap": 5.874938032295001
},
"node": null
} |
[
[
2.9167,
1.4229,
0.1963
],
[
3.9137,
-1.767,
-3.5777
],
[
4.2557,
-0.438,
-3.3512
],
[
3.1601,
-2.457,
-2.6233
],
[
3.8493,
0.2039,
-2.1775
],
[
2.7765,
-2.9698,
0.8463
],
[
2.6641,
-5.2974,
0.3033
],
[
... | [
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
] | [
[
4.0398,
0,
0
],
[
0,
8.8215,
0
],
[
0,
0,
6.1991000000000005
]
] | {
"object": {
"SMILES": "COc1ccccc1[C@@H]1CNCC(O)=N1",
"gap": 5.94296649492
},
"node": null
} |
[
[
1.1656,
-0.6202,
0.1245
],
[
3.5684,
-1.3691,
0.3095
],
[
2.8388,
0.0707,
-1.5991
],
[
3.6559,
3.3512,
1.0507
],
[
3.1069,
2.0552,
2.986
],
[
3.3772,
2.2549,
0.2311
],
[
2.8281,
0.9644,
2.1673
],
[
... | [
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
] | [
[
5.8608,
0,
0
],
[
0,
7.6717,
0
],
[
0,
0,
9.5826
]
] | {
"object": {
"SMILES": "CC(C)(C)c1ccc([C@@H]2CNCC(O)=N2)cc1",
"gap": 6.14433074429
},
"node": null
} |
[
[
0.9561,
0.4969,
0.1992
],
[
5.2439,
0.0848,
-0.305
],
[
4.4235,
-1.0417,
-0.348
],
[
3.2746,
1.4458,
0.0839
],
[
2.0067,
-2.7471,
1.2842
],
[
2.0747,
-5.0342,
0.5484
],
[
2.451,
0.3144,
0.0419
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9176,
0,
0
],
[
0,
8.701699999999999,
0
],
[
0,
0,
3.4116999999999997
]
] | {
"object": {
"SMILES": "Cc1cc(F)ccc1[C@@H]1CNCC(O)=N1",
"gap": 5.899428278840001
},
"node": null
} |
[
[
1.0112,
1.0268,
0.5029
],
[
2.2148,
0.2048,
0.0071
],
[
2.2924,
-2.0154,
1.2351
],
[
3.7718,
-0.2701,
1.9565
],
[
2.7785,
-2.8518,
2.24
],
[
4.2586,
-1.1023,
2.9631
],
[
5.7572,
-3.8372,
3.7483
],
[
... | [
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
] | [
[
6.2681000000000004,
0,
0
],
[
0,
9.0296,
0
],
[
0,
0,
6.658
]
] | {
"object": {
"SMILES": "CCc1ccc([C@@H]2CNCC(O)=N2)cc1",
"gap": 5.994668126515
},
"node": null
} |
[
[
1.2265,
0.1945,
-0.6206
],
[
0.4514,
-0.9459,
-0.8454
],
[
0.9021,
1.0908,
0.3982
],
[
-1.0041,
-0.3086,
0.9719
],
[
-1.2132,
-3.4834,
0.91
],
[
-1.5431,
-5.3395,
-0.5834
],
[
-0.6698,
-1.2076,
-0.0499
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5,
0,
0
],
[
0,
8.0412,
0
],
[
0,
0,
5.095000000000001
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cccc(F)c2)CNC1",
"gap": 5.86677461678
},
"node": null
} |
[
[
-0.4539,
0.9668,
-0.8836
],
[
0.8669,
0.3502,
1.0343
],
[
-1.2726,
-0.1457,
-0.6838
],
[
0.0591,
-0.7652,
1.2509
],
[
1.1533,
3.5358,
0.8738
],
[
1.6024,
5.3252,
-0.6683
],
[
0.6222,
1.231,
-0.0287
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9837,
0,
0
],
[
0,
8.0863,
0
],
[
0,
0,
5.0884
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccc(F)cc2)CNC1",
"gap": 5.82867867771
},
"node": null
} |
[
[
0.5577,
1.1856,
-0.3085
],
[
1.1189,
-1.0874,
0.2501
],
[
-0.9145,
0.8925,
-0.0158
],
[
-0.3681,
-1.3615,
0.059
],
[
-2.038,
1.9007,
-1.3835
],
[
1.4205,
0.3175,
0.4985
],
[
-1.2816,
-0.4833,
-0.0321
],
... | [
6,
6,
6,
6,
35,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6872999999999996,
0,
0
],
[
0,
5.4654,
0
],
[
0,
0,
2.8703
]
] | {
"object": {
"SMILES": "OC1=N[C@H](Br)CNC1",
"gap": 5.766092492095
},
"node": null
} |
[
[
1.098,
0.0046,
0.5204
],
[
4.5907,
1.3419,
-0.2491
],
[
3.2296,
1.2959,
0.0516
],
[
5.3173,
0.1638,
-0.4251
],
[
3.311,
-1.1048,
-0.0093
],
[
5.7093,
-2.9983,
0.9684
],
[
7.8327,
-3.8726,
0.2618
],
[
... | [
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
] | [
[
8.981,
0,
0
],
[
0,
7.2072,
0
],
[
0,
0,
3.1950000000000003
]
] | {
"object": {
"SMILES": "Cc1cccc([C@@H]2CNCC(O)=N2)c1",
"gap": 6.03004292708
},
"node": null
} |
[
[
0.9689,
0.9616,
0.4482
],
[
1.2215,
-0.3738,
0.4319
],
[
-1.0518,
2.9232,
-1.551
],
[
-0.94,
5.2057,
-0.8195
],
[
-0.8835,
-0.1463,
-0.1178
],
[
-0.4155,
1.1178,
0.0879
],
[
-1.1658,
2.4128,
-0.0963
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6939,
0,
0
],
[
0,
7.460999999999999,
0
],
[
0,
0,
3.7062999999999997
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccoc2)CNC1",
"gap": 6.23684945346
},
"node": null
} |
[
[
1.028,
1.0445,
0.5027
],
[
1.5181,
-0.23,
0.5172
],
[
-1.0536,
2.9068,
-1.5357
],
[
-0.9843,
5.2016,
-0.8264
],
[
-0.8596,
-0.1229,
-0.1841
],
[
-0.3455,
1.1159,
0.0977
],
[
-1.1141,
2.4113,
-0.0731
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.140499999999999,
0,
0
],
[
0,
7.8007,
0
],
[
0,
0,
3.6189999999999998
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccsc2)CNC1",
"gap": 5.733438830035
},
"node": null
} |
[
[
-1.3805,
-0.1644,
0.5409
],
[
-0.4135,
-1.1785,
0.2556
],
[
-0.817,
1.0489,
0.8138
],
[
2.9615,
-0.9244,
-1.1252
],
[
3.6471,
-3.1245,
-1.8062
],
[
2.1528,
-1.5004,
0.0608
],
[
0.8772,
-0.7287,
0.312
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1937999999999995,
0,
0
],
[
0,
7.3159,
0
],
[
0,
0,
3.9192
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cccs2)CNC1",
"gap": 5.73071769153
},
"node": null
} |
[
[
-1.2993,
0.0475,
0.4767
],
[
-0.5198,
-1.1317,
0.2229
],
[
-0.4182,
1.0808,
0.5384
],
[
2.8038,
-0.8861,
-1.3519
],
[
3.6047,
-3.0838,
-1.9042
],
[
2.0756,
-1.4338,
-0.1032
],
[
0.7781,
-0.7259,
0.1506
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.019299999999999,
0,
0
],
[
0,
7.471,
0
],
[
0,
0,
3.71
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccco2)CNC1",
"gap": 6.005552680535
},
"node": null
} |
[
[
1.4306,
-0.4048,
1.2876
],
[
0.9088,
0.2007,
-0.0431
],
[
0.8241,
-1.7685,
0.8619
],
[
-1.2419,
-2.8352,
-1.4915
],
[
0.0009,
-3.9994,
-3.1877
],
[
-0.0579,
-1.0089,
-0.1717
],
[
-0.2936,
-1.626,
-1.557
]... | [
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
] | [
[
4.7600999999999996,
0,
0
],
[
0,
6.147499999999999,
0
],
[
0,
0,
6.4229
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CCC2)CNC1",
"gap": 6.43277142582
},
"node": null
} |
[
[
-0.6751,
1.2175,
0.084
],
[
0.4971,
0.2689,
0.1678
],
[
-1.0878,
-2.4781,
-1.1815
],
[
-0.6146,
-2.5337,
-3.5355
],
[
-0.908,
-0.2698,
0.0446
],
[
-1.3785,
-0.968,
-1.2274
],
[
-0.4761,
-1.0218,
-3.4043
]... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6084,
0,
0
],
[
0,
4.909800000000001,
0
],
[
0,
0,
6.2911
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)CNC1",
"gap": 6.413723456285
},
"node": null
} |
[
[
2.3336,
0.9118,
-2.4029
],
[
1.3386,
5.3546,
-1.0261
],
[
4.94,
-0.993,
-0.3724
],
[
4.9785,
-0.2692,
0.8178
],
[
4.0807,
-0.5902,
-1.3943
],
[
4.1563,
0.8468,
0.9706
],
[
3.2041,
3.7964,
-0.2033
],
[
... | [
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
] | [
[
5.01,
0,
0
],
[
0,
8.0942,
0
],
[
0,
0,
6.6080000000000005
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@@H]1C[C@@H](C)N=C(O)N1",
"gap": 5.793303877145
},
"node": null
} |
[
[
0.9615,
0.3686,
0.4497
],
[
5.8603,
4.6303,
-0.3561
],
[
7.0788,
-0.1889,
0.5019
],
[
7.6228,
1.0141,
0.9387
],
[
5.9669,
-0.1733,
-0.3464
],
[
7.0633,
2.2297,
0.5338
],
[
2.8441,
1.3582,
-0.9345
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2602,
0,
0
],
[
0,
8.216,
0
],
[
0,
0,
4.7125
]
] | {
"object": {
"SMILES": "COc1ccccc1[C@@H]1C[C@@H](C)N=C(O)N1",
"gap": 5.657246951895
},
"node": null
} |
[
[
-1.671,
-0.1002,
0.5213
],
[
-1.0592,
-1.3105,
0.1909
],
[
-0.9687,
1.0997,
0.3899
],
[
0.2564,
-1.3211,
-0.276
],
[
2.5551,
4.9223,
2.9091
],
[
3.2261,
5.9323,
2.0091
],
[
1.0833,
2.9136,
-1.6868
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0007,
0,
0
],
[
0,
9.1037,
0
],
[
0,
0,
7.2317
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)N[C@@H](c2ccccc2F)C1",
"gap": 5.7688136306
},
"node": null
} |
[
[
3.0255,
0.1048,
1.5885
],
[
6.6845,
0.5166,
0.5965
],
[
6.644,
1.63,
-0.2408
],
[
5.5049,
0.0477,
1.1739
],
[
5.4249,
2.2592,
-0.4901
],
[
0.5875,
2.1322,
-3.738
],
[
-0.4898,
3.1105,
-3.3341
],
[
2... | [
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
] | [
[
9.1265,
0,
0
],
[
0,
6.3222000000000005,
0
],
[
0,
0,
6.6531
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@H]1CC(O)=N[C@H](C2CC2)N1",
"gap": 5.89942827884
},
"node": null
} |
[
[
1.0911,
-0.263,
-0.2521
],
[
6.673,
-3.2446,
0.5567
],
[
7.3677,
-2.4428,
-0.3506
],
[
5.6382,
-2.6959,
1.313
],
[
7.0226,
-1.0995,
-0.4889
],
[
4.1479,
0.5987,
2.5398
],
[
2.5203,
-0.0675,
0.2542
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.796799999999999,
0,
0
],
[
0,
7.2537,
0
],
[
0,
0,
4.704000000000001
]
] | {
"object": {
"SMILES": "C[C@H]1N=C(O)C[C@H](c2ccccc2F)N1",
"gap": 5.608266458805
},
"node": null
} |
[
[
5.3734,
1.7608,
-1.3885
],
[
0.1903,
3.6816,
-2.3448
],
[
4.3413,
-1.2289,
0.7251
],
[
3.036,
-0.9161,
1.0944
],
[
5.059,
-0.3335,
-0.0659
],
[
2.4772,
0.2863,
0.6651
],
[
2.9418,
3.6906,
0.405
],
[
... | [
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
] | [
[
6.8041,
0,
0
],
[
0,
8.2213,
0
],
[
0,
0,
4.8461
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@H]1CC(O)=N[C@H](C)N1",
"gap": 5.77425590761
},
"node": null
} |
[
[
1.3452,
0.0734,
0.7536
],
[
5.9986,
1.2396,
-0.1709
],
[
6.7482,
2.2761,
0.29
],
[
2.7714,
-1.3363,
-0.8056
],
[
5.3022,
3.1431,
-1.1025
],
[
2.6364,
-0.0043,
-0.0579
],
[
5.0403,
1.8041,
-1.0856
],
[
... | [
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
] | [
[
7.1067,
0,
0
],
[
0,
7.1279,
0
],
[
0,
0,
4.2162
]
] | {
"object": {
"SMILES": "C[C@H]1CC(O)=N[C@H](c2ccoc2)N1",
"gap": 6.2368494534600005
},
"node": null
} |
[
[
1.1594,
0.2458,
0.6977
],
[
2.5708,
-1.2622,
-0.7847
],
[
5.9573,
1.1294,
-0.2753
],
[
5.0163,
3.194,
-0.9212
],
[
6.778,
3.0991,
0.495
],
[
2.4701,
0.0904,
-0.0689
],
[
4.9702,
1.7989,
-1.0041
],
[
... | [
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
] | [
[
7.1967,
0,
0
],
[
0,
7.0083,
0
],
[
0,
0,
4.1749
]
] | {
"object": {
"SMILES": "C[C@H]1CC(O)=N[C@H](c2cncnc2)N1",
"gap": 5.39329651691
},
"node": null
} |
[
[
0.1078,
-1.2469,
1.5404
],
[
0.1333,
0.1964,
1.1
],
[
-2.6136,
-4.8863,
-1.3809
],
[
-3.2759,
-4.5552,
-2.6972
],
[
-0.238,
-0.3162,
-2.2354
],
[
0.4904,
-0.8951,
0.1211
],
[
-2.4808,
-3.5023,
-1.9758
],
... | [
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
] | [
[
5.9014,
0,
0
],
[
0,
6.376399999999999,
0
],
[
0,
0,
6.7068
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)N[C@@H](C2CC2)C1",
"gap": 6.791961708480001
},
"node": null
} |
[
[
0.9986,
-1.9689,
-0.6921
],
[
6.3699,
4.3276,
2.0513
],
[
7.7264,
4.6165,
1.4544
],
[
5.8756,
1.3781,
-2.2412
],
[
2.595,
1.2873,
-1.1771
],
[
1.9134,
-0.788,
-0.8091
],
[
6.8896,
3.4973,
0.8989
],
[
... | [
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,
1,
1
] | [
[
8.6435,
0,
0
],
[
0,
8.2146,
0
],
[
0,
0,
6.7839
]
] | {
"object": {
"SMILES": "Cc1ncc([C@H]2CC(O)=N[C@H](C3CC3)N2)s1",
"gap": 5.515747749635
},
"node": null
} |
[
[
-0.6914,
1.224,
0.5945
],
[
0.3788,
0.1615,
0.5155
],
[
-3.8047,
-2.765,
-1.3118
],
[
-2.7319,
-1.2525,
-3.8257
],
[
-3.5243,
0.3564,
-5.0994
],
[
-1.0655,
-0.2418,
0.6077
],
[
-4.0008,
-1.2517,
-1.5253
]... | [
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
] | [
[
6.0615,
0,
0
],
[
0,
6.721699999999999,
0
],
[
0,
0,
7.507
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)N[C@@H](c2cncs2)C1",
"gap": 5.45860384103
},
"node": null
} |
[
[
2.5437,
-2.6581,
0.6027
],
[
6.0267,
5.0236,
1.5906
],
[
7.4019,
5.2223,
0.9989
],
[
5.9619,
1.003,
-1.7615
],
[
2.6379,
1.0196,
-0.7728
],
[
2.7893,
-1.2631,
0.1129
],
[
6.6525,
3.9466,
0.7321
],
[
... | [
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,
1,
1
] | [
[
6.780700000000001,
0,
0
],
[
0,
9.2149,
0
],
[
0,
0,
5.771800000000001
]
] | {
"object": {
"SMILES": "Cc1nc([C@H]2CC(O)=N[C@H](C3CC3)N2)cs1",
"gap": 5.420507901960001
},
"node": null
} |
[
[
-1.1798,
1.4444,
0.7678
],
[
-0.0888,
0.4175,
0.9642
],
[
-3.7383,
-2.7719,
-1.4768
],
[
-4.2755,
-0.0327,
-3.9698
],
[
-2.1185,
-0.7466,
-4.8208
],
[
-1.5129,
-0.0305,
0.7989
],
[
-3.9975,
-1.2772,
-1.7492... | [
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
] | [
[
5.8495,
0,
0
],
[
0,
6.9262999999999995,
0
],
[
0,
0,
7.383299999999999
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)N[C@@H](c2cscn2)C1",
"gap": 5.102134696875001
},
"node": null
} |
[
[
-1.3106,
1.4203,
0.8001
],
[
-0.2794,
0.4032,
1.2245
],
[
-3.6958,
-2.8618,
-1.4403
],
[
-2.9573,
0.0568,
-3.8817
],
[
-2.0915,
-2.1373,
-3.8722
],
[
-1.565,
-0.6646,
-5.5139
],
[
-1.6725,
-0.0424,
0.869
... | [
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
] | [
[
5.2683,
0,
0
],
[
0,
7.073500000000001,
0
],
[
0,
0,
8.705400000000001
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)N[C@@H](c2cncnc2)C1",
"gap": 5.134788358934999
},
"node": null
} |
[
[
-1.7257,
0.6114,
0.0842
],
[
-0.9905,
0.6065,
-1.101
],
[
-1.0704,
0.4335,
1.306
],
[
0.3939,
0.4238,
-1.0622
],
[
0.3111,
0.2517,
1.3408
],
[
5.2366,
-2.8363,
-0.6198
],
[
6.4463,
-2.3088,
0.1133
],
[
... | [
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
] | [
[
10.114799999999999,
0,
0
],
[
0,
6.0524000000000004,
0
],
[
0,
0,
5.1736
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccccc2)N[C@@H](C2CC2)C1",
"gap": 6.277666531035
},
"node": null
} |
[
[
0.9554,
0.1057,
-0.1621
],
[
7.9735,
-2.0266,
-1.2333
],
[
3.9506,
0.2489,
2.7291
],
[
5.539,
-2.8404,
1.3647
],
[
2.4101,
-0.0441,
0.2891
],
[
6.8761,
-2.0665,
-0.2134
],
[
3.7525,
-1.1285,
2.0688
],
[... | [
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
] | [
[
8.3141,
0,
0
],
[
0,
6.2283,
0
],
[
0,
0,
5.8612
]
] | {
"object": {
"SMILES": "Cc1ncc([C@H]2CC(O)=N[C@H](C)N2)s1",
"gap": 5.41506562495
},
"node": null
} |
[
[
1.044,
0.1221,
-0.3534
],
[
3.9348,
0.1749,
2.6418
],
[
5.6288,
-2.8203,
1.1919
],
[
6.9814,
-1.9412,
-0.2939
],
[
2.4861,
-0.0284,
0.1362
],
[
3.7855,
-1.1726,
1.911
],
[
5.0188,
-1.5937,
1.134
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4043,
0,
0
],
[
0,
6.1963,
0
],
[
0,
0,
4.6223
]
] | {
"object": {
"SMILES": "C[C@H]1N=C(O)C[C@H](c2cncs2)N1",
"gap": 5.41506562495
},
"node": null
} |
[
[
0.9588,
-0.109,
-0.2378
],
[
7.228,
-0.841,
-1.9179
],
[
4.2419,
0.2553,
2.3597
],
[
5.5511,
-2.9491,
0.9365
],
[
2.4407,
-0.1693,
0.1359
],
[
6.4781,
-1.4715,
-0.7842
],
[
3.9528,
-1.1622,
1.8307
],
[
... | [
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
] | [
[
7.939900000000001,
0,
0
],
[
0,
6.3543,
0
],
[
0,
0,
6.2024
]
] | {
"object": {
"SMILES": "Cc1nc([C@H]2CC(O)=N[C@H](C)N2)cs1",
"gap": 5.178326575014999
},
"node": null
} |
[
[
0.9896,
-0.0394,
-0.1752
],
[
4.0968,
0.233,
2.6443
],
[
5.5466,
-2.8724,
1.1313
],
[
6.5555,
-1.3085,
-0.4253
],
[
2.4449,
-0.0935,
0.2917
],
[
3.8657,
-1.1571,
2.0217
],
[
5.0245,
-1.6059,
1.1465
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8159,
0,
0
],
[
0,
6.3294,
0
],
[
0,
0,
4.7776
]
] | {
"object": {
"SMILES": "C[C@H]1N=C(O)C[C@H](c2cscn2)N1",
"gap": 5.110298112390001
},
"node": null
} |
[
[
1.125,
-0.0064,
-0.3708
],
[
4.0998,
0.3127,
2.5645
],
[
5.6405,
-2.8106,
1.1629
],
[
5.8093,
-0.6934,
0.1359
],
[
7.1948,
-2.4012,
-0.4278
],
[
2.5682,
-0.057,
0.1338
],
[
5.1469,
-1.5044,
1.069
],
[
... | [
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
] | [
[
7.5668999999999995,
0,
0
],
[
0,
6.197900000000001,
0
],
[
0,
0,
4.6473
]
] | {
"object": {
"SMILES": "C[C@H]1N=C(O)C[C@H](c2cncnc2)N1",
"gap": 5.19737454455
},
"node": null
} |
[
[
0.8303,
-1.2952,
0.3323
],
[
-0.556,
-1.4218,
0.2396
],
[
1.4277,
-0.0425,
0.1791
],
[
-1.3419,
-0.295,
-0.0084
],
[
1.1614,
3.0236,
-1.6841
],
[
1.5523,
4.7075,
0.6115
],
[
0.6693,
1.1072,
-0.0719
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9679,
0,
0
],
[
0,
7.8458000000000006,
0
],
[
0,
0,
4.8286
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](c2ccccc2F)C1",
"gap": 5.54023799618
},
"node": null
} |
[
[
-1.0544,
1.025,
0.2681
],
[
0.93,
-1.0293,
-0.0889
],
[
0.4151,
1.3528,
0.0437
],
[
-1.3282,
-0.4403,
-0.0052
],
[
0.6192,
1.865,
-2.0521
],
[
1.2298,
0.3143,
0.4363
],
[
-0.4665,
-1.3555,
-0.1494
],
[
... | [
6,
6,
6,
6,
35,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4162,
0,
0
],
[
0,
4.0586,
0
],
[
0,
0,
3.3720999999999997
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](Br)C1",
"gap": 6.076302281665001
},
"node": null
} |
[
[
-0.8569,
-0.0583,
-0.4186
],
[
-0.1877,
-1.2266,
-0.1977
],
[
0.072,
3.5685,
0.7085
],
[
0.8631,
0.7118,
0.9421
],
[
-1.9211,
4.0633,
-1.302
],
[
-0.2576,
1.0698,
0.238
],
[
-0.8478,
2.4598,
0.156
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.465199999999999,
0,
0
],
[
0,
8.213799999999999,
0
],
[
0,
0,
4.1653
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](c2ccsc2)C1",
"gap": 5.7824193231250005
},
"node": null
} |
[
[
-0.8957,
-0.103,
-0.4417
],
[
-0.144,
-1.1528,
-0.02
],
[
-0.0265,
3.5236,
0.7778
],
[
0.6283,
0.6057,
1.0289
],
[
-1.7625,
4.1137,
-1.4356
],
[
-0.3938,
1.0589,
0.2464
],
[
-0.9271,
2.4584,
0.1147
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1327,
0,
0
],
[
0,
8.1576,
0
],
[
0,
0,
4.3665
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](c2ccoc2)C1",
"gap": 6.462703949375
},
"node": null
} |
[
[
0.8319,
1.1998,
-0.6746
],
[
1.5291,
0.0262,
0.0294
],
[
-0.5913,
1.4061,
-0.1358
],
[
0.6868,
-1.2577,
-0.0627
],
[
-1.4177,
0.1097,
-0.2118
],
[
-2.2092,
-1.1205,
2.6225
],
[
-0.4072,
-3.3541,
2.5493
],... | [
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
] | [
[
6.9326,
0,
0
],
[
0,
6.1873000000000005,
0
],
[
0,
0,
5.3779
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](C2CCCCC2)C1",
"gap": 6.821894232035
},
"node": null
} |
[
[
-0.7022,
-1.1893,
0.7388
],
[
0.8536,
-1.121,
0.7101
],
[
-1.1908,
-0.1072,
-0.2615
],
[
1.2021,
-0.2217,
-0.4932
],
[
1.1764,
2.5471,
-2.0194
],
[
0.3733,
0.3752,
-3.7388
],
[
0.0362,
0.7896,
-0.5241
],
... | [
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
] | [
[
5.5527999999999995,
0,
0
],
[
0,
5.6973,
0
],
[
0,
0,
6.5314
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](C2CCCC2)C1",
"gap": 6.72665438436
},
"node": null
} |
[
[
0.6466,
1.3607,
-0.0857
],
[
1.3219,
0.1088,
-0.6504
],
[
-0.8746,
1.2096,
-0.2152
],
[
0.8663,
-2.0531,
2.5449
],
[
1.639,
-2.1499,
3.6655
],
[
2.7521,
-0.9008,
1.8323
],
[
1.4999,
-1.3321,
1.4758
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5784,
0,
0
],
[
0,
4.8978,
0
],
[
0,
0,
6.3141
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccsc2)CCC1",
"gap": 6.049090896615
},
"node": null
} |
[
[
1.9349,
0.545,
-2.1831
],
[
2.9874,
-0.2256,
1.4045
],
[
4.7507,
-4.5855,
0.2513
],
[
2.2902,
0.2963,
0.3166
],
[
4.0886,
-1.0611,
1.2062
],
[
5.2169,
-3.6946,
-0.901
],
[
5.911,
-4.77,
1.237
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.34,
0,
0
],
[
0,
7.0038,
0
],
[
0,
0,
5.941
]
] | {
"object": {
"SMILES": "Cc1cccc([C@@H]2CCCC(O)=N2)c1",
"gap": 6.27494539253
},
"node": null
} |
[
[
0.7008,
-1.7959,
1.6787
],
[
1.0361,
-0.8313,
0.5107
],
[
-0.2761,
-2.5387,
0.7299
],
[
-1.7854,
-1.4853,
-2.2609
],
[
-2.3512,
-2.883,
-1.9742
],
[
0.5088,
-2.4409,
-2.3463
],
[
-0.2872,
-1.2713,
-0.1802
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1953,
0,
0
],
[
0,
5.0802,
0
],
[
0,
0,
5.8511
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](C2CCC2)C1",
"gap": 7.18924793021
},
"node": null
} |
[
[
0.7581,
-1.6886,
1.6608
],
[
-2.3598,
-3.0705,
-1.9629
],
[
1.1843,
-0.9383,
0.3708
],
[
-0.4094,
-2.3202,
0.8575
],
[
-1.8685,
-1.6324,
-2.1519
],
[
-1.4442,
-4.0198,
-2.7453
],
[
-0.239,
-1.1904,
-0.2004
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3268,
0,
0
],
[
0,
5.488,
0
],
[
0,
0,
6.253299999999999
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CCC2)CCC1",
"gap": 7.11849832908
},
"node": null
} |
[
[
-1.2935,
-0.413,
0.8702
],
[
0.0634,
-0.6289,
1.2867
],
[
2.4441,
-2.6836,
-0.4308
],
[
2.1841,
-3.5275,
0.8236
],
[
-1.2955,
-0.5329,
-0.4834
],
[
3.1562,
-0.7841,
1.0232
],
[
2.2263,
-1.1808,
-0.1384
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.321300000000001,
0,
0
],
[
0,
4.728899999999999,
0
],
[
0,
0,
4.5305
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2ccco2)C1",
"gap": 6.31848360861
},
"node": null
} |
[
[
-1.4255,
-0.2162,
-0.5377
],
[
-0.1349,
-0.5408,
-1.073
],
[
2.759,
-2.1597,
2.816
],
[
1.966,
-2.9579,
1.768
],
[
-1.2927,
-0.2551,
0.815
],
[
2.9306,
-0.2667,
1.0925
],
[
2.707,
-0.662,
2.5483
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3233,
0,
0
],
[
0,
4.8213,
0
],
[
0,
0,
5.9477
]
] | {
"object": {
"SMILES": "O=C1CCN[C@@H](c2ccco2)C1",
"gap": 5.6599680904000005
},
"node": null
} |
[
[
0.536,
1.3485,
0.1537
],
[
2.0352,
-1.8795,
3.5237
],
[
1.3449,
0.2351,
-0.5132
],
[
0.9373,
-1.6953,
2.6166
],
[
-0.9571,
1.1082,
-0.1051
],
[
3.1661,
-1.7029,
2.7906
],
[
0.91,
-1.1452,
0.0332
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3675,
0,
0
],
[
0,
4.4533000000000005,
0
],
[
0,
0,
6.1753
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ccco2)CCC1",
"gap": 6.217801483925
},
"node": null
} |
[
[
0.3268,
1.3501,
-0.4061
],
[
-1.019,
0.987,
0.2316
],
[
1.0095,
-1.0506,
-0.272
],
[
1.1386,
0.0546,
2.6081
],
[
2.923,
1.4004,
1.8575
],
[
2.5594,
1.0606,
4.064
],
[
1.4485,
0.3931,
0.0604
],
[
1.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3495,
0,
0
],
[
0,
5.5441,
0
],
[
0,
0,
6.5931
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2cncnc2)C1",
"gap": 5.510305472625
},
"node": null
} |
[
[
1.2745,
0.0911,
1.125
],
[
0.4132,
-1.0057,
1.1274
],
[
1.2052,
1.0498,
0.112
],
[
-2.2807,
-2.5904,
1.4051
],
[
-2.0332,
-3.974,
2.0386
],
[
-0.6139,
-0.2112,
-0.9021
],
[
-0.6821,
-3.6672,
-0.2835
],
... | [
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
] | [
[
5.3568,
0,
0
],
[
0,
7.7958,
0
],
[
0,
0,
4.7285
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2cccc(F)c2)C1",
"gap": 6.206916929905
},
"node": null
} |
[
[
-1.1509,
-0.2764,
0.9702
],
[
-1.1011,
-1.1116,
-0.1476
],
[
-0.2919,
0.8188,
1.0605
],
[
-0.1953,
-0.8432,
-1.1732
],
[
2.2474,
2.5428,
1.4886
],
[
1.9259,
3.9219,
2.0979
],
[
0.7952,
3.603,
-0.3373
],
... | [
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
] | [
[
5.1863,
0,
0
],
[
0,
7.7978000000000005,
0
],
[
0,
0,
5.0443999999999996
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2ccccc2F)C1",
"gap": 6.07902342017
},
"node": null
} |
[
[
1.0165,
1.0564,
-0.6758
],
[
1.4489,
-0.2292,
0.0511
],
[
-1.406,
0.3625,
-0.1791
],
[
-0.9804,
-2.127,
2.6996
],
[
-0.6931,
0.2118,
2.7966
],
[
-0.741,
-1.0585,
4.6777
],
[
-0.8582,
-0.9235,
1.9933
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6978,
0,
0
],
[
0,
5.6983,
0
],
[
0,
0,
7.5169999999999995
]
] | {
"object": {
"SMILES": "O=C1CCN[C@@H](c2cncnc2)C1",
"gap": 5.341594885315001
},
"node": null
} |
[
[
-0.6624,
-0.9828,
0.0727
],
[
0.8932,
-0.9472,
0.0549
],
[
0.4027,
4.0341,
-2.0726
],
[
-1.1025,
0.4634,
0.3812
],
[
1.2864,
0.5519,
0.1671
],
[
0.9022,
2.6014,
-2.2844
],
[
-0.9501,
4.2062,
-2.7717
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.448499999999999,
0,
0
],
[
0,
6.8085,
0
],
[
0,
0,
5.3239
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CCCC2)CCC1",
"gap": 7.1293828831
},
"node": null
} |
[
[
0.4007,
-1.0146,
0.6796
],
[
-0.9669,
-1.2884,
1.2563
],
[
-2.6811,
-0.2928,
-1.7155
],
[
-3.7721,
-0.9534,
-0.8626
],
[
-1.3505,
-2.3875,
-1.6127
],
[
-0.8267,
-0.4416,
0.0119
],
[
-1.289,
-0.8639,
-1.3838... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8247,
0,
0
],
[
0,
5.4967999999999995,
0
],
[
0,
0,
4.9607
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](C2CC2)C1",
"gap": 7.191969068715
},
"node": null
} |
[
[
1.0133,
1.0492,
-0.6023
],
[
-0.6312,
-2.1481,
2.7447
],
[
1.4344,
-0.3109,
-0.0127
],
[
-0.6092,
-1.7074,
4.0297
],
[
-1.411,
0.3572,
-0.1767
],
[
-0.9082,
0.0666,
2.7819
],
[
-0.8297,
-0.9854,
1.9135
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6798,
0,
0
],
[
0,
5.7257,
0
],
[
0,
0,
6.6797
]
] | {
"object": {
"SMILES": "O=C1CCN[C@@H](c2ccoc2)C1",
"gap": 5.74160224555
},
"node": null
} |
[
[
2.6209,
1.309,
2.3892
],
[
2.4521,
0.0032,
-1.193
],
[
2.1375,
0.6888,
-0.0188
],
[
3.5928,
-0.7938,
-1.2523
],
[
6.0434,
-3.452,
2.2289
],
[
4.8715,
-3.6518,
1.252
],
[
4.1098,
-0.2175,
1.0264
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4462,
0,
0
],
[
0,
6.9489,
0
],
[
0,
0,
5.4419
]
] | {
"object": {
"SMILES": "Cc1cccc([C@H]2CC(=O)CCN2)c1",
"gap": 5.668131505915
},
"node": null
} |
[
[
3.5583,
0.0072,
2.9008
],
[
4.8936,
-1.7625,
-0.2014
],
[
4.3873,
-0.9872,
-1.2406
],
[
4.6111,
-1.4107,
1.1188
],
[
3.606,
0.1279,
-0.9372
],
[
1.2936,
3.5827,
2.6921
],
[
2.3057,
3.9302,
1.5914
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2486,
0,
0
],
[
0,
7.402099999999999,
0
],
[
0,
0,
5.9617
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@H]1CC(=O)CCN1",
"gap": 5.918476248375
},
"node": null
} |
[
[
0.2058,
0.9412,
0.7631
],
[
-1.103,
0.474,
0.0718
],
[
0.9682,
-0.1704,
-0.0062
],
[
-1.7609,
-4.206,
-1.3437
],
[
-2.5727,
-2.9192,
-1.1035
],
[
0.242,
-2.7247,
-1.9107
],
[
-0.3965,
-0.8691,
-0.2756
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.352,
0,
0
],
[
0,
6.9905,
0
],
[
0,
0,
4.8238
]
] | {
"object": {
"SMILES": "O=C1CCN[C@@H](C2CCC2)C1",
"gap": 5.815072985185001
},
"node": null
} |
[
[
-0.0611,
1.0924,
0.0684
],
[
0.7322,
-0.1917,
0.0379
],
[
-4.1294,
-1.8665,
-0.1284
],
[
-3.8386,
-0.355,
-0.1652
],
[
-1.787,
-2.2365,
-1.0866
],
[
-0.7739,
-0.2384,
0.1156
],
[
-2.8338,
-2.6633,
-0.0665
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0710999999999995,
0,
0
],
[
0,
5.2633,
0
],
[
0,
0,
3.1619
]
] | {
"object": {
"SMILES": "O=C1CCN[C@@H](C2CC2)C1",
"gap": 5.87221689379
},
"node": null
} |
[
[
0.3524,
1.3279,
0.4182
],
[
1.3288,
0.4449,
-0.3624
],
[
-1.0805,
0.9862,
-0.01
],
[
1.2426,
-2.8918,
1.7683
],
[
0.9281,
-1.6,
2.4847
],
[
1.6633,
-1.5777,
1.164
],
[
1.0359,
-1.0552,
-0.1323
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8835,
0,
0
],
[
0,
5.9315999999999995,
0
],
[
0,
0,
4.8204
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2CC2)CCC1",
"gap": 7.091286944029999
},
"node": null
} |
[
[
1.0112,
0.1516,
0.0763
],
[
2.2589,
-1.891,
0.8642
],
[
2.83,
-0.8155,
-1.3739
],
[
6.5434,
1.0539,
1.9312
],
[
5.2053,
1.2181,
1.6765
],
[
7.1235,
-0.148,
1.4792
],
[
4.5394,
0.1731,
0.9893
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7467,
0,
0
],
[
0,
4.6322,
0
],
[
0,
0,
4.3586
]
] | {
"object": {
"SMILES": "CC(C)(C)Oc1ccc(Br)nn1",
"gap": 5.099413558370001
},
"node": null
} |
[
[
-0.3917,
-0.3818,
0.3638
],
[
-0.9685,
0.6126,
-1.6961
],
[
-3.633,
1.4779,
-0.4695
],
[
-3.9015,
-1.1849,
-1.5196
],
[
1.1379,
-0.1259,
-1.282
],
[
-1.3926,
0.1945,
-0.4277
],
[
-2.8212,
0.2993,
0.098
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1126000000000005,
0,
0
],
[
0,
4.3085,
0
],
[
0,
0,
5.0344999999999995
]
] | {
"object": {
"SMILES": "OC1=NC[C@H](c2cncnc2)NC1",
"gap": 5.347037162325001
},
"node": null
} |
[
[
-0.8952,
1.194,
0.2568
],
[
-1.4645,
-0.0698,
0.1157
],
[
0.4912,
1.3125,
0.1607
],
[
0.7367,
-0.9292,
-0.2046
],
[
-0.9078,
-3.1834,
-1.6667
],
[
-1.3684,
-4.7769,
0.6791
],
[
-0.6419,
-1.1746,
-0.1219
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9713000000000003,
0,
0
],
[
0,
9.2712,
0
],
[
0,
0,
3.7228000000000003
]
] | {
"object": {
"SMILES": "OC1=NC[C@H](c2cccnc2)NC1",
"gap": 5.2790086997
},
"node": null
} |
[
[
-1.4723,
-0.0829,
-0.1735
],
[
-0.7777,
-1.2916,
-0.103
],
[
-0.7769,
1.1275,
-0.196
],
[
0.6175,
-1.2955,
-0.0568
],
[
2.0141,
2.6968,
1.2158
],
[
0.5418,
4.5917,
-0.0228
],
[
0.6202,
1.1484,
-0.1518
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1960999999999995,
0,
0
],
[
0,
8.0329,
0
],
[
0,
0,
2.8171
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2ccccc2F)C=N1",
"gap": 4.103476865539999
},
"node": null
} |
[
[
1.0373,
-0.0173,
0.067
],
[
2.9809,
0.5245,
1.5798
],
[
3.1508,
-1.3621,
-0.0795
],
[
4.6119,
1.0621,
-1.0461
],
[
3.279,
3.3415,
-0.5259
],
[
3.1124,
1.0438,
-0.926
],
[
4.7672,
3.2454,
-0.3619
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8133,
0,
0
],
[
0,
6.4185,
0
],
[
0,
0,
4.2151000000000005
]
] | {
"object": {
"SMILES": "CC(C)(C)[C@@H]1C=NC(=O)C=N1",
"gap": 4.117082558065
},
"node": null
} |
[
[
3.4374,
-2.7829,
-0.4465
],
[
6.4016,
1.2029,
1.3352
],
[
5.6686,
3.7925,
1.1045
],
[
3.0496,
1.1128,
-0.1036
],
[
3.5007,
-1.2933,
-0.2989
],
[
5.5428,
1.6604,
0.1753
],
[
4.3565,
0.7346,
-0.0189
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.349,
0,
0
],
[
0,
8.085700000000001,
0
],
[
0,
0,
4.0586
]
] | {
"object": {
"SMILES": "Cc1nc([C@@H]2C=NC(=O)C=N2)cs1",
"gap": 4.122524835075001
},
"node": null
} |
[
[
0.614,
1.1057,
0.0984
],
[
-1.186,
-0.9091,
0.0583
],
[
1.5507,
-1.0587,
2.8917
],
[
3.4638,
0.4341,
3.0504
],
[
1.0189,
-0.2987,
0.4948
],
[
1.8073,
-0.2917,
1.7911
],
[
-1.452,
0.4074,
-0.6146
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1
] | [
[
6.7849,
0,
0
],
[
0,
3.6732,
0
],
[
0,
0,
5.4137
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2cscn2)C=N1",
"gap": 4.14701508162
},
"node": null
} |
[
[
0.8674,
-0.4143,
0.0553
],
[
2.8106,
1.0967,
-0.591
],
[
4.1799,
1.3257,
-0.6992
],
[
3.3113,
-1.0513,
0.3015
],
[
7.2027,
0.2417,
0.9903
],
[
7.9407,
2.3466,
-0.5319
],
[
2.3399,
-0.1183,
-0.0801
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4041,
0,
0
],
[
0,
5.2833,
0
],
[
0,
0,
2.6844
]
] | {
"object": {
"SMILES": "Cc1ccc([C@@H]2C=NC(=O)C=N2)nc1",
"gap": 4.111640281054999
},
"node": null
} |
[
[
-1.2594,
0.1061,
-0.398
],
[
-0.4914,
1.2693,
-0.3448
],
[
0.673,
-1.2133,
0.2065
],
[
-1.8155,
-2.742,
-1.6538
],
[
-3.8379,
-2.4606,
0.1141
],
[
-0.6854,
-1.1397,
-0.1206
],
[
0.8557,
1.1846,
-0.0192
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.9609000000000005,
0,
0
],
[
0,
5.5214,
0
],
[
0,
0,
3.0263999999999998
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2ccc(F)c(F)c2)C=N1",
"gap": 4.095313450025001
},
"node": null
} |
[
[
-0.4474,
1.1825,
-0.1764
],
[
-0.6044,
-1.2166,
0.1318
],
[
1.5859,
-0.1495,
0.0337
],
[
-3.1687,
0.222,
-1.5712
],
[
-3.9821,
2.0631,
0.2312
],
[
-1.222,
0.026,
-0.0366
],
[
0.9369,
1.0692,
-0.1324
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.672499999999999,
0,
0
],
[
0,
5.5683,
0
],
[
0,
0,
3.0917
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2cc(F)cc(F)c2)C=N1",
"gap": 4.111640281054999
},
"node": null
} |
[
[
0.8393,
0.4298,
-0.1209
],
[
5.145,
-0.1255,
-0.1136
],
[
4.2983,
-1.2278,
-0.0252
],
[
3.1893,
1.3115,
-0.1961
],
[
1.873,
-2.679,
1.5728
],
[
2.7617,
-4.5345,
-0.1746
],
[
2.3359,
0.2056,
-0.1099
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8701,
0,
0
],
[
0,
8.2624,
0
],
[
0,
0,
3.1873
]
] | {
"object": {
"SMILES": "Cc1cc(F)ccc1[C@@H]1C=NC(=O)C=N1",
"gap": 4.087150034510001
},
"node": null
} |
[
[
1.2483,
0.0995,
-0.7972
],
[
3.6499,
0.7906,
-0.8266
],
[
2.1986,
1.3176,
1.1697
],
[
4.5092,
-2.2615,
2.1764
],
[
2.659,
-3.4286,
1.2066
],
[
4.0838,
-1.09,
1.5523
],
[
2.2355,
-2.254,
0.5829
],
[
... | [
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
] | [
[
5.902200000000001,
0,
0
],
[
0,
8.252600000000001,
0
],
[
0,
0,
8.4669
]
] | {
"object": {
"SMILES": "CC(C)(C)c1ccc([C@H]2CN=C(O)CN2)cc1",
"gap": 6.00827381904
},
"node": null
} |
[
[
-0.487,
1.2824,
-0.3196
],
[
-1.2716,
0.1298,
-0.3609
],
[
0.878,
1.2049,
-0.0388
],
[
0.6699,
-1.2113,
0.1699
],
[
-1.8059,
-2.7384,
-1.6427
],
[
-3.8617,
-2.4227,
0.0793
],
[
-0.6959,
-1.122,
-0.1129
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9556000000000004,
0,
0
],
[
0,
5.4609000000000005,
0
],
[
0,
0,
2.9408000000000003
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2cccc(F)c2)C=N1",
"gap": 4.1089191425500005
},
"node": null
} |
[
[
-0.652,
1.1532,
0.2441
],
[
1.3156,
-0.0951,
-0.3845
],
[
-1.4148,
-0.0114,
0.2028
],
[
0.5676,
-1.2717,
-0.4264
],
[
1.7409,
2.8128,
1.4647
],
[
0.6593,
4.5389,
-0.3067
],
[
0.7172,
1.1243,
-0.0507
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0216,
0,
0
],
[
0,
8.256699999999999,
0
],
[
0,
0,
3.0336000000000003
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2ccc(F)cc2)C=N1",
"gap": 4.095313450025
},
"node": null
} |
[
[
1.8722,
-0.7777,
-1.1271
],
[
2.119,
0.0058,
0.1751
],
[
4.1284,
1.5322,
-0.0963
],
[
1.9366,
2.4903,
-0.3091
],
[
4.6995,
2.7769,
-0.3612
],
[
2.5011,
3.7361,
-0.5711
],
[
4.2572,
6.1749,
0.3131
],
[
... | [
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
] | [
[
4.9284,
0,
0
],
[
0,
10.4715,
0
],
[
0,
0,
4.3871
]
] | {
"object": {
"SMILES": "CCc1ccc([C@@H]2C=NC(=O)C=N2)cc1",
"gap": 4.095313450025
},
"node": null
} |
[
[
0.0616,
0.7682,
1.7653
],
[
-0.9036,
0.7147,
0.5475
],
[
1.2167,
0.3512,
0.813
],
[
3.2473,
-1.0065,
-2.8819
],
[
0.7447,
-0.5282,
-3.762
],
[
0.1382,
-0.1614,
-0.1722
],
[
2.8505,
-1.2291,
-4.3173
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2267,
0,
0
],
[
0,
3.5705,
0
],
[
0,
0,
7.6012
]
] | {
"object": {
"SMILES": "O=C1C=N[C@@H](OC2CCC2)C=N1",
"gap": 4.084428896005
},
"node": null
} |
[
[
0.9747,
-0.4382,
0.088
],
[
4.7211,
-1.0857,
-0.2255
],
[
5.2422,
0.203,
-0.3298
],
[
3.3451,
-1.2669,
-0.0932
],
[
4.3772,
1.2948,
-0.3012
],
[
1.9933,
2.9011,
-1.5736
],
[
2.8212,
4.4967,
0.4391
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.915100000000001,
0,
0
],
[
0,
8.3873,
0
],
[
0,
0,
3.494
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@@H]1C=NC(=O)C=N1",
"gap": 4.117082558065
},
"node": null
} |
[
[
0.9239,
-0.3251,
-0.1239
],
[
4.3807,
1.2939,
0.0381
],
[
2.9951,
1.1325,
-0.0015
],
[
5.2205,
0.1837,
-0.0248
],
[
3.2809,
-1.2473,
-0.1766
],
[
6.1533,
-2.5786,
1.1967
],
[
7.7902,
-2.2769,
-0.9277
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1004,
0,
0
],
[
0,
5.4788,
0
],
[
0,
0,
3.7019
]
] | {
"object": {
"SMILES": "Cc1cccc([C@@H]2C=NC(=O)C=N2)c1",
"gap": 4.106198004045
},
"node": null
} |
[
[
0.8168,
1.0458,
0.512
],
[
1.1847,
-0.2383,
0.2638
],
[
-0.5037,
3.5878,
-0.9412
],
[
-1.3565,
3.9716,
1.5911
],
[
-0.7208,
0.0496,
-0.7721
],
[
-0.4383,
1.2376,
-0.1661
],
[
-1.2671,
2.5011,
-0.2193
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.1906,
0,
0
],
[
0,
6.7423,
0
],
[
0,
0,
4.5817
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2ccoc2)C=N1",
"gap": 4.076265480489999
},
"node": null
} |
[
[
0.8428,
1.1232,
0.5987
],
[
1.4399,
-0.0969,
0.4639
],
[
-0.5006,
3.5762,
-0.9329
],
[
-1.3496,
3.9821,
1.5974
],
[
-0.672,
0.0773,
-0.8278
],
[
-0.3793,
1.2271,
-0.1435
],
[
-1.2343,
2.4843,
-0.1886
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
4.4923,
0,
0
],
[
0,
7.1342,
0
],
[
0,
0,
4.5725
]
] | {
"object": {
"SMILES": "O=C1C=N[C@H](c2ccsc2)C=N1",
"gap": 4.08715003451
},
"node": null
} |
[
[
0.3164,
1.0522,
0.3231
],
[
-1.0444,
0.4107,
-0.0931
],
[
1.0312,
-0.3014,
0.0126
],
[
0.1753,
-3.1994,
-1.0219
],
[
-2.4592,
-3.424,
-1.5016
],
[
-0.3149,
-0.8783,
-0.3794
],
[
-0.741,
-2.0888,
-0.8226
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2798,
0,
0
],
[
0,
7.532500000000001,
0
],
[
0,
0,
3.4874
]
] | {
"object": {
"SMILES": "O=C1C=NC(=C2CCC2)C=N1",
"gap": 3.5184320869649994
},
"node": null
} |
[
[
-0.0407,
0.8918,
0.044
],
[
0.7594,
-0.4189,
0.1359
],
[
-1.82,
-2.563,
-0.2074
],
[
-4.0938,
-1.1556,
-0.484
],
[
-0.6936,
-0.4081,
-0.0487
],
[
-1.8359,
-1.1043,
-0.2
],
[
-4.0975,
-2.6507,
-0.4983
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.5309,
0,
0
],
[
0,
4.8102,
0
],
[
0,
0,
1.9662
]
] | {
"object": {
"SMILES": "O=C1C=NC(=C2CC2)C=N1",
"gap": 3.51571094846
},
"node": null
} |
[
[
-1.4978,
0.3799,
0.6437
],
[
-1.0823,
-0.9133,
0.325
],
[
-0.6622,
1.4696,
0.3853
],
[
0.1726,
-1.1181,
-0.2523
],
[
2.7305,
2.5163,
0.5368
],
[
2.268,
3.1622,
1.8493
],
[
0.6022,
1.2943,
-0.1856
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.002000000000001,
0,
0
],
[
0,
8.4816,
0
],
[
0,
0,
3.9932
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2ccccc2F)N1",
"gap": 5.630035566845
},
"node": null
} |
[
[
0.6295,
-1.489,
0.5032
],
[
1.4816,
-0.4133,
0.7693
],
[
-2.6842,
-2.5329,
0.6292
],
[
-2.1814,
-3.2324,
1.9002
],
[
-0.9355,
0.0026,
-0.5645
],
[
-0.586,
-1.2942,
-0.1597
],
[
1.1187,
0.8631,
0.3677
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9378,
0,
0
],
[
0,
8.732199999999999,
0
],
[
0,
0,
4.0042
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2ccc(F)c(F)c2)N1",
"gap": 5.51302661113
},
"node": null
} |
[
[
0.3996,
1.2784,
-0.4163
],
[
-0.9837,
0.9687,
0.1735
],
[
1.4431,
-0.0576,
2.6133
],
[
2.9619,
1.5488,
1.6321
],
[
2.9065,
1.2649,
4.0527
],
[
1.9646,
0.5757,
1.4814
],
[
1.9227,
0.3017,
3.8689
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1024,
0,
0
],
[
0,
5.421,
0
],
[
0,
0,
6.5488
]
] | {
"object": {
"SMILES": "OC1=NCC[C@@H](c2cc(F)cc(F)c2)N1",
"gap": 5.532074580665
},
"node": null
} |
[
[
2.2977,
1.8032,
1.0791
],
[
4.4303,
1.8626,
-3.4916
],
[
4.1818,
2.8584,
-2.5532
],
[
4.0586,
0.5439,
-3.2099
],
[
3.568,
2.5446,
-1.3367
],
[
4.0392,
-1.9483,
-0.7336
],
[
5.3064,
-2.3573,
-1.4963
],
[... | [
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
] | [
[
4.3311,
0,
0
],
[
0,
7.9368,
0
],
[
0,
0,
6.5515
]
] | {
"object": {
"SMILES": "COc1ccccc1[C@@H]1CCN=C(O)N1",
"gap": 5.63819898236
},
"node": null
} |
[
[
2.6548,
1.2443,
-0.5994
],
[
4.213,
-1.5565,
2.978
],
[
4.8864,
-0.4875,
3.5764
],
[
3.5023,
-1.3734,
1.7983
],
[
4.6203,
2.7202,
4.6617
],
[
3.6534,
3.6344,
3.8956
],
[
4.1302,
0.9715,
1.802
],
[
4... | [
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
] | [
[
4.8156,
0,
0
],
[
0,
8.0764,
0
],
[
0,
0,
6.8009
]
] | {
"object": {
"SMILES": "COc1cccc([C@@H]2CCN=C(O)N2)c1",
"gap": 5.744323384055
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.