position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
5.0903,
6.1743,
0.9331
],
[
4.1661,
4.6284,
4.6498
],
[
4.804,
5.2297,
0.0366
],
[
5.0072,
3.7522,
0.258
],
[
2.2069,
3.8236,
3.1645
],
[
2.7782,
4.0057,
4.5939
],
[
2.37,
2.3268,
2.8691
],
[
2.7573... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7063,
0,
0
],
[
0,
6.6862,
0
],
[
0,
0,
7.037
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)N[C@@H]1C[C@H](C)OC1=O",
"gap": 6.24229173047
},
"node": null
} |
[
[
0.5023,
0.9242,
7.7884
],
[
-5.6984,
5.3963,
2.4603
],
[
-5.2089,
4.7572,
3.5968
],
[
-4.9211,
5.4091,
1.2967
],
[
0.6929,
1.5144,
4.04
],
[
-0.0353,
2.3565,
2.976
],
[
-3.9574,
4.1322,
3.589
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9359,
0,
0
],
[
0,
5.598199999999999,
0
],
[
0,
0,
8.8296
]
] | {
"object": {
"SMILES": "C/N=C(/S)NCCCCOc1ccccc1",
"gap": 5.96473560296
},
"node": null
} |
[
[
1.1592,
0.7926,
-5.5704
],
[
-4.2811,
-3.4145,
-1.1533
],
[
-1.6565,
-0.2888,
-2.494
],
[
-0.5638,
0.5527,
-2.8236
],
[
-1.2786,
-1.5165,
-2.0051
],
[
0.6518,
-0.0541,
-2.5861
],
[
-2.0918,
-2.6312,
-1.5188... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9,
0,
0
],
[
0,
7.6972000000000005,
0
],
[
0,
0,
6.5231
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1ccc(C(=O)OC)s1",
"gap": 4.503484225775001
},
"node": null
} |
[
[
1.071,
0.8409,
0.3274
],
[
-1.8012,
5.008,
-0.8047
],
[
-1.4499,
4.9606,
0.544
],
[
-1.1268,
4.1968,
-1.7203
],
[
-0.4315,
4.1067,
0.9724
],
[
-0.1106,
3.3461,
-1.2876
],
[
1.3526,
2.3637,
0.5507
],
[
... | [
6,
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
] | [
[
7.758,
0,
0
],
[
0,
8.8178,
0
],
[
0,
0,
4.8
]
] | {
"object": {
"SMILES": "N#Cc1c(O)nnc2c1C[C@H](c1ccccc1)C2",
"gap": 4.304841114909999
},
"node": null
} |
[
[
1.003,
0.0366,
0.7074
],
[
-1.5817,
5.0878,
-0.0757
],
[
-0.9462,
4.1813,
-0.9183
],
[
0.9057,
2.5035,
-1.3715
],
[
2.3486,
2.2544,
-1.0623
],
[
-1.033,
5.3194,
1.1881
],
[
2.5444,
-2.4805,
0.4843
],
[
... | [
6,
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
] | [
[
7.758699999999999,
0,
0
],
[
0,
9.581900000000001,
0
],
[
0,
0,
4.2791
]
] | {
"object": {
"SMILES": "C=C1[C](C#N)C(O)=N[N]/C1=C/Cc1cccnc1",
"gap": 3.0803287876600005
},
"node": null
} |
[
[
2.3987,
1.2168,
-2.7218
],
[
-3.2951,
-2.4537,
0.4276
],
[
-5.5795,
-1.9966,
-0.6071
],
[
1.3912,
2.3822,
-2.7638
],
[
-4.1295,
-1.5283,
-0.4573
],
[
1.3018,
3.1065,
-1.4391
],
[
-0.567,
2.0539,
-0.5423
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.548300000000001,
0,
0
],
[
0,
7.508,
0
],
[
0,
0,
5.1404
]
] | {
"object": {
"SMILES": "CC/C(O)=N\\c1nnc(SC(C)C)s1",
"gap": 4.661310259065001
},
"node": null
} |
[
[
0.6809,
-0.3804,
0.3652
],
[
2.996,
0.5605,
0.8527
],
[
3.5371,
-6.8447,
-3.4831
],
[
2.4443,
-5.9618,
-2.9395
],
[
2.0152,
0.0958,
-0.24
],
[
3.8573,
-5.4274,
-3.0528
],
[
4.1695,
-4.3415,
-4.0344
],
[... | [
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
] | [
[
4.8857,
0,
0
],
[
0,
9.0143,
0
],
[
0,
0,
6.7448999999999995
]
] | {
"object": {
"SMILES": "CC(C)c1nnc(/N=C(/O)C2CC2)s1",
"gap": 5.053154203785
},
"node": null
} |
[
[
1.4173,
-0.9152,
0.8153
],
[
3.1635,
0.9317,
0.9756
],
[
6.4919,
-1.7072,
-4.306
],
[
6.8883,
-3.1147,
-3.8612
],
[
2.174,
0.1915,
0.0562
],
[
5.1748,
-1.64,
-5.0573
],
[
2.8934,
-0.3893,
-1.1404
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1023,
0,
0
],
[
0,
5.9388000000000005,
0
],
[
0,
0,
8.4222
]
] | {
"object": {
"SMILES": "CC(C)c1nnc(/N=C(/O)CCCl)s1",
"gap": 5.12662494342
},
"node": null
} |
[
[
1.4214,
-1.2378,
-0.4038
],
[
3.7521,
-1.1953,
-1.3408
],
[
2.4437,
0.9616,
-1.0973
],
[
7.8492,
-2.1767,
0.9914
],
[
7.5247,
-3.2289,
1.8415
],
[
6.9715,
-1.1012,
0.834
],
[
5.4238,
-2.1316,
2.4007
],
... | [
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,
1,
1
] | [
[
8.1102,
0,
0
],
[
0,
6.7409,
0
],
[
0,
0,
6.474
]
] | {
"object": {
"SMILES": "CC(C)(C)NS(=O)(=O)c1cccc(C#N)c1",
"gap": 5.513026611129999
},
"node": null
} |
[
[
1.9723,
1.9944,
-3.1704
],
[
1.5716,
-0.7208,
-0.1766
],
[
2.2745,
1.9996,
-1.6685
],
[
2.6492,
-0.4704,
-1.2332
],
[
5.7539,
4.3946,
1.0179
],
[
5.6554,
3.881,
2.3068
],
[
5.4947,
3.5803,
-0.0883
],
[
... | [
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,
1,
1
] | [
[
5.3639,
0,
0
],
[
0,
7.2078,
0
],
[
0,
0,
8.655
]
] | {
"object": {
"SMILES": "CCN(CC)S(=O)(=O)c1cccc(C#N)c1",
"gap": 5.053154203785
},
"node": null
} |
[
[
1.467,
-0.0545,
-1.748
],
[
3.98,
-6.0714,
1.0238
],
[
4.2042,
1.0881,
0.66
],
[
3.1288,
1.0882,
-0.2369
],
[
4.7549,
-0.1225,
1.0378
],
[
2.6079,
-0.0886,
-0.7602
],
[
4.9553,
-4.9269,
1.2884
],
[
... | [
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
] | [
[
7.4338,
0,
0
],
[
0,
9.0254,
0
],
[
0,
0,
5.0606
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)O[C@@H](C)C(=N)O)c1N",
"gap": 4.596002934945
},
"node": null
} |
[
[
1.2342,
0.7908,
-1.21
],
[
4.6369,
-5.4383,
2.0616
],
[
4.5613,
0.5689,
0.6669
],
[
3.4021,
1.0634,
0.0482
],
[
4.7768,
-0.7941,
0.6903
],
[
2.4647,
0.2293,
-0.5419
],
[
5.6527,
-4.8117,
1.1046
],
[
... | [
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
] | [
[
7.4699,
0,
0
],
[
0,
8.494299999999999,
0
],
[
0,
0,
5.1572
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)O[C@@H](C)C(=N)O)c1N",
"gap": 4.28851428388
},
"node": null
} |
[
[
-1.0577,
-1.0297,
-0.3364
],
[
8.8826,
-0.9307,
-0.1799
],
[
8.4104,
0.1432,
1.9869
],
[
1.1601,
-3.8182,
1.0562
],
[
0.0431,
-3.0435,
0.7133
],
[
2.4205,
-3.37,
0.7047
],
[
6.2516,
-2.1491,
-0.1957
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.8614,
0,
0
],
[
0,
5.9018999999999995,
0
],
[
0,
0,
4.1653
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)OCC(=O)N(C)C)c1N",
"gap": 4.508926502785
},
"node": null
} |
[
[
0.2658,
1.1703,
-0.2393
],
[
3.9677,
2.1352,
-0.1144
],
[
2.5757,
2.182,
-0.2939
],
[
4.5484,
0.9572,
0.3095
],
[
6.4786,
-2.4682,
1.6235
],
[
1.7609,
1.0858,
-0.0555
],
[
3.7672,
-0.1928,
0.5605
],
[
... | [
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
] | [
[
8.915500000000002,
0,
0
],
[
0,
7.3375,
0
],
[
0,
0,
3.4745999999999997
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)OCC(=N)O)c1N",
"gap": 4.2993988379
},
"node": null
} |
[
[
2.339,
-1.2513,
-1.2129
],
[
2.8342,
0.7298,
4.3952
],
[
2.4745,
0.7522,
3.0142
],
[
0.3221,
1.465,
-0.3684
],
[
-0.3169,
-0.6807,
0.5171
],
[
-1.0107,
1.8789,
-0.3457
],
[
-1.6534,
-0.2852,
0.5498
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2612,
0,
0
],
[
0,
4.9526,
0
],
[
0,
0,
7.3946000000000005
]
] | {
"object": {
"SMILES": "C[C@@H](NC(=O)c1ccco1)c1ccc(F)cc1",
"gap": 5.58921848927
},
"node": null
} |
[
[
1.2201,
0.4452,
0.2406
],
[
5.8363,
-1.3153,
2.001
],
[
5.7851,
0.1074,
1.9252
],
[
2.2794,
-1.1344,
-2.031
],
[
3.9034,
0.5561,
-2.5638
],
[
2.8091,
-1.9672,
-3.0181
],
[
4.4483,
-0.2616,
-3.5519
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2021,
0,
0
],
[
0,
5.9133,
0
],
[
0,
0,
7.2485
]
] | {
"object": {
"SMILES": "C[C@@H](NC(=O)c1ccco1)c1ccc(F)cc1",
"gap": 5.499420918605001
},
"node": null
} |
[
[
2.8523,
-1.8723,
0.9689
],
[
4.6061,
1.6759,
-2.0826
],
[
5.3976,
1.9006,
-0.8365
],
[
0.3394,
-1.1275,
-3.2259
],
[
1.3137,
-0.6507,
-2.1168
],
[
2.2366,
-0.4839,
0.8125
],
[
3.9369,
2.3312,
-0.8836
],
... | [
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
] | [
[
8.8492,
0,
0
],
[
0,
5.8523,
0
],
[
0,
0,
5.9405
]
] | {
"object": {
"SMILES": "C[C@@H](OC(=O)C1CC1)C(=O)N1CCN=C1O",
"gap": 6.138888467279999
},
"node": null
} |
[
[
-3.452,
-1.0376,
-0.1082
],
[
-3.0903,
0.4632,
-0.2471
],
[
-2.179,
-1.8023,
-0.5529
],
[
0.6406,
1.3002,
0.3181
],
[
-0.7335,
1.5344,
0.2105
],
[
0.3021,
-1.0527,
-0.1465
],
[
2.6648,
-0.2286,
0.2699
],
... | [
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
] | [
[
8.6783,
0,
0
],
[
0,
5.3021,
0
],
[
0,
0,
7.6916
]
] | {
"object": {
"SMILES": "N=C(O)COC(=O)Cc1ccc2c(c1)CCC2",
"gap": 5.67085264442
},
"node": null
} |
[
[
0.6352,
-1.3332,
0.0724
],
[
2.2587,
-0.6776,
-2.1592
],
[
1.7523,
1.651,
-1.708
],
[
3.0431,
-0.2853,
-3.245
],
[
2.5437,
2.0326,
-2.7822
],
[
5.9008,
1.4371,
-4.3413
],
[
1.6067,
0.2922,
-1.3859
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.198200000000002,
0,
0
],
[
0,
5.0027,
0
],
[
0,
0,
6.556
]
] | {
"object": {
"SMILES": "COc1ccc(SC/C(O)=N\\C(=N)O)cc1",
"gap": 5.602824181795
},
"node": null
} |
[
[
3.6061,
0.4329,
-1.9555
],
[
2.7247,
2.6243,
-0.3005
],
[
2.5556,
3.7584,
0.7144
],
[
0.455,
7.3775,
3.4187
],
[
4.4373,
1.1343,
-0.8974
],
[
0.8879,
5.6535,
1.8286
],
[
4.0704,
2.0987,
-0.1611
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4112,
0,
0
],
[
0,
8.589799999999999,
0
],
[
0,
0,
6.8147
]
] | {
"object": {
"SMILES": "C/C(O)=N\\CCSc1nncs1",
"gap": 5.37696968588
},
"node": null
} |
[
[
2.7107,
1.0694,
0.7183
],
[
0.6289,
-0.3477,
0.3955
],
[
1.9471,
-2.5664,
-6.1111
],
[
2.415,
0.2535,
-3.6348
],
[
3.6977,
-1.6861,
-3.0367
],
[
2.0593,
0.4327,
-2.298
],
[
3.3362,
-1.508,
-1.7028
],
[
... | [
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
] | [
[
4.9631,
0,
0
],
[
0,
6.6912,
0
],
[
0,
0,
11.2014
]
] | {
"object": {
"SMILES": "CC(C)c1ccc(CN(C)CC(=N)O)cc1",
"gap": 6.23684945346
},
"node": null
} |
[
[
1.7961,
2.0155,
-1.3299
],
[
1.7376,
-1.0599,
-1.1569
],
[
5.2737,
-8.1841,
-6.1527
],
[
2.8374,
1.0198,
-1.847
],
[
4.7783,
-3.5831,
-4.8113
],
[
4.7363,
-5.2943,
-3.1084
],
[
4.9571,
-4.5686,
-5.7733
],... | [
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
] | [
[
5.3563,
0,
0
],
[
0,
11.648399999999999,
0
],
[
0,
0,
6.8384
]
] | {
"object": {
"SMILES": "CCN(C)CC(=O)Nc1ccc(OC)cc1",
"gap": 5.27356642269
},
"node": null
} |
[
[
4.8869,
0.2553,
-3.3794
],
[
6.231,
-5.543,
0.4922
],
[
4.9237,
-4.9661,
2.6102
],
[
5.5805,
1.087,
-2.8428
],
[
6.4332,
2.0883,
-2.1814
],
[
6.3127,
0.2627,
0.1109
],
[
7.6461,
-3.5554,
2.6753
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6376,
0,
0
],
[
0,
9.055,
0
],
[
0,
0,
7.1833
]
] | {
"object": {
"SMILES": "C#CC/N=C(/O)CSc1nncn1C(C)C",
"gap": 5.684458336945
},
"node": null
} |
[
[
0.7688,
0.5639,
1.0445
],
[
3.2791,
-2.0721,
-0.1289
],
[
-0.2023,
-4.4751,
-2.7395
],
[
0.5327,
-3.2502,
-2.7976
],
[
4.0182,
2.9385,
3.2934
],
[
5.1363,
1.933,
3.296
],
[
-0.6441,
-4.7613,
-1.4787
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2013,
0,
0
],
[
0,
9.4423,
0
],
[
0,
0,
7.9214
]
] | {
"object": {
"SMILES": "C[C@H](/C(O)=N\\C1CC1)N(C)Cc1cccs1",
"gap": 5.42050790196
},
"node": null
} |
[
[
1.764,
0.1338,
-0.7238
],
[
3.3603,
1.3742,
0.8072
],
[
8.3324,
-1.2613,
4.5521
],
[
7.7266,
0.0404,
4.0068
],
[
7.669,
-2.4898,
3.9119
],
[
7.8095,
0.0978,
2.474
],
[
7.7526,
-2.4372,
2.3791
],
[
3... | [
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
] | [
[
8.279900000000001,
0,
0
],
[
0,
5.742900000000001,
0
],
[
0,
0,
7.6217
]
] | {
"object": {
"SMILES": "CC(C)CN1C(=O)C2(CCCCC2)N=C1O",
"gap": 6.408281179275
},
"node": null
} |
[
[
0.8885,
0.0002,
0.13
],
[
5.4521,
1.728,
-0.6601
],
[
10.3692,
-6.0476,
-0.9433
],
[
9.1111,
-5.6116,
-1.458
],
[
10.5386,
-5.4025,
0.2468
],
[
3.2014,
-1.1148,
0.3817
],
[
5.7582,
-1.2447,
0.2967
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.8672,
0,
0
],
[
0,
9.4292,
0
],
[
0,
0,
3.7644
]
] | {
"object": {
"SMILES": "CC1=C/C(=C\\NNC(=O)c2ccco2)C(C)=N1",
"gap": 3.79870935298
},
"node": null
} |
[
[
1.1815,
2.2973,
-0.0848
],
[
5.3794,
0.615,
1.9115
],
[
5.7939,
-3.9828,
-2.5863
],
[
2.3827,
0.0257,
-0.3081
],
[
4.2264,
-1.6952,
0.1303
],
[
2.2562,
1.2936,
0.1721
],
[
4.1251,
0.617,
1.0909
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0451,
0,
0
],
[
0,
9.238800000000001,
0
],
[
0,
0,
5.9672
]
] | {
"object": {
"SMILES": "CC1=C/C(=C\\Nn2c(C)nnc2S)C(C)=N1",
"gap": 4.008237017865
},
"node": null
} |
[
[
2.5849,
1.3885,
-1.0032
],
[
0.6522,
-0.1169,
3.1456
],
[
2.8475,
-5.2636,
-4.6407
],
[
3.1079,
-0.7829,
-2.8175
],
[
3.3903,
-1.7467,
-3.7746
],
[
2.1572,
-2.4653,
-1.3949
],
[
2.1902,
-0.0245,
-0.6179
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.257,
0,
0
],
[
0,
7.9764,
0
],
[
0,
0,
9.6593
]
] | {
"object": {
"SMILES": "COc1ccc(/C(C)=N\\[N][C](C)O)cc1F",
"gap": 4.476272840725
},
"node": null
} |
[
[
1.6617,
0.4167,
0.5938
],
[
3.6419,
-2.3068,
-3.0301
],
[
5.4995,
5.2591,
2.4992
],
[
6.6416,
5.134,
1.6835
],
[
4.4376,
4.3757,
2.3751
],
[
6.7385,
4.1246,
0.7317
],
[
2.9694,
0.4883,
-0.1513
],
[
... | [
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
] | [
[
6.543900000000001,
0,
0
],
[
0,
9.338099999999999,
0
],
[
0,
0,
7.326499999999999
]
] | {
"object": {
"SMILES": "C[C](O)[N][N][C](C)c1nc2ccccc2s1",
"gap": 4.2313703752750005
},
"node": null
} |
[
[
1.0631,
1.9213,
0.3219
],
[
5.5928,
1.3345,
2.2142
],
[
3.4089,
-4.1811,
1.837
],
[
2.7515,
-0.0209,
0.1347
],
[
4.9526,
-1.2603,
0.5653
],
[
2.3489,
1.2045,
0.5757
],
[
4.3487,
1.01,
1.4421
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0409999999999995,
0,
0
],
[
0,
8.306999999999999,
0
],
[
0,
0,
3.6071
]
] | {
"object": {
"SMILES": "C/N=C(/S)NN/C=C1\\C=C(C)N=C1C",
"gap": 4.008237017865
},
"node": null
} |
[
[
0.8974,
0.3576,
-0.1596
],
[
5.6678,
1.2283,
0.8043
],
[
5.8237,
-5.8645,
2.0974
],
[
7.4157,
-7.0128,
0.6744
],
[
5.8022,
-4.7888,
1.209
],
[
7.3862,
-5.9413,
-0.214
],
[
3,
-1.1021,
-0.4896
],
[
5... | [
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
] | [
[
7.711099999999999,
0,
0
],
[
0,
10.210099999999999,
0
],
[
0,
0,
4.7778
]
] | {
"object": {
"SMILES": "C[C]1C=C([CH]NNc2ccc(F)cc2)C(C)=N1",
"gap": 4.046332956935
},
"node": null
} |
[
[
0.9068,
-0.2252,
-0.4533
],
[
3.1221,
5.457,
-4.3143
],
[
5.9578,
1.3834,
3.0278
],
[
3.4838,
2.6927,
-0.3268
],
[
3.7937,
3.8013,
-1.1007
],
[
1.8876,
2.008,
-1.9816
],
[
2.1144,
0.554,
0.027
],
[
... | [
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,
1,
1
] | [
[
6.7791,
0,
0
],
[
0,
7.6119,
0
],
[
0,
0,
8.7268
]
] | {
"object": {
"SMILES": "CO[C](O)[N]/N=C(/C)c1ccc(OC)c(F)c1",
"gap": 4.489878533250001
},
"node": null
} |
[
[
-1.3036,
-0.4412,
-0.2615
],
[
-0.396,
-1.5039,
-0.273
],
[
-0.8407,
0.8689,
-0.1992
],
[
0.9725,
-1.2441,
-0.2154
],
[
1.2662,
4.7614,
0.2241
],
[
0.3374,
3.6953,
0.3622
],
[
3.7661,
4.6898,
-0.5669
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9074,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
1.8804
]
] | {
"object": {
"SMILES": "N/N=C\\c1ccc(-c2ccccc2F)o1",
"gap": 4.04361181843
},
"node": null
} |
[
[
1.53,
-0.0463,
-0.9064
],
[
0.7437,
6.9963,
0.6255
],
[
2.5585,
0.4805,
0.0993
],
[
0.6393,
4.4833,
0.9449
],
[
1.1325,
3.1816,
0.7783
],
[
2.5264,
5.4141,
-0.232
],
[
1.3081,
5.6052,
0.4452
],
[
3.... | [
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
] | [
[
6.6831,
0,
0
],
[
0,
8.6622,
0
],
[
0,
0,
3.3798000000000004
]
] | {
"object": {
"SMILES": "CCN1C(=O)/C(=N/N)c2cc(C)ccc21",
"gap": 3.90755489318
},
"node": null
} |
[
[
1.3611,
0.1544,
0.9368
],
[
3.6736,
-4.9679,
-1.8653
],
[
4.7103,
-0.0555,
-5.745
],
[
3.3353,
1.3949,
-2.0127
],
[
3.7859,
0.9585,
-3.2606
],
[
3.2097,
-0.8873,
-1.2588
],
[
3.8607,
-2.8141,
-2.78
],
[... | [
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
] | [
[
5.0028999999999995,
0,
0
],
[
0,
8.6354,
0
],
[
0,
0,
8.4286
]
] | {
"object": {
"SMILES": "COCc1cc(/C(C)=N\\N)ccc1OC",
"gap": 5.074923311825
},
"node": null
} |
[
[
-2.4775,
0.9275,
-0.1
],
[
-2.697,
-0.606,
0.0194
],
[
1.9871,
-1.1866,
0.1327
],
[
1.09,
1.0669,
0.1024
],
[
3.5284,
0.7609,
-0.1914
],
[
2.191,
0.1997,
0.0185
],
[
0.707,
-1.6895,
0.3326
],
[
-0.1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1375,
0,
0
],
[
0,
5.5608,
0
],
[
0,
0,
1.8731
]
] | {
"object": {
"SMILES": "N/N=C/c1cc(Cl)c2c(c1)OCCO2",
"gap": 4.574233826905
},
"node": null
} |
[
[
0.9626,
-0.1751,
-0.5873
],
[
2.5895,
-6.1034,
-0.3178
],
[
5.6901,
-1.6042,
0.5335
],
[
3.2126,
1.0789,
-0.2955
],
[
3.4141,
-3.619,
-0.4822
],
[
5.7686,
1.5241,
0.0664
],
[
2.423,
-0.0397,
-0.2953
],
... | [
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
] | [
[
6.322,
0,
0
],
[
0,
11.0061,
0
],
[
0,
0,
2.7222
]
] | {
"object": {
"SMILES": "Cc1cc(-n2c(C)cc(/C=N\\N)c2C)no1",
"gap": 4.329331361455
},
"node": null
} |
[
[
1.0051,
-0.2709,
-0.4057
],
[
3.1257,
-2.4355,
0.0739
],
[
3.9376,
-0.9956,
1.8234
],
[
3.7895,
-3.5178,
0.6406
],
[
4.608,
-2.0704,
2.4014
],
[
6.0805,
-6.3333,
2.5678
],
[
5.6034,
-4.6307,
3.6844
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0618,
0,
0
],
[
0,
9.6583,
0
],
[
0,
0,
5.6968
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccc(N2[CH]N=C[N]2)cc1",
"gap": 4.58783951943
},
"node": null
} |
[
[
4.4423,
0.1511,
1.6702
],
[
3.9339,
-2.798,
-4.9409
],
[
5.071,
3.0676,
-2.6968
],
[
5.2455,
2.5033,
-3.9807
],
[
4.5654,
2.3096,
-1.6638
],
[
4.9113,
1.1867,
-4.2092
],
[
3.3902,
-1.1893,
-1.0616
],
[
... | [
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
] | [
[
4.7072,
0,
0
],
[
0,
7.5938,
0
],
[
0,
0,
8.6297
]
] | {
"object": {
"SMILES": "COc1ccc(/C(C)=N\\N)c2ccccc12",
"gap": 4.552464718865001
},
"node": null
} |
[
[
1.7753,
1.4941,
0.0966
],
[
5.8162,
0.4097,
3.5012
],
[
4.877,
1.5163,
3.0496
],
[
2.5492,
-1.7629,
0.5017
],
[
3.775,
-2.4001,
2.4874
],
[
2.4483,
-4.1306,
1.3281
],
[
2.9222,
-2.7487,
1.4336
],
[
... | [
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
] | [
[
5.7876,
0,
0
],
[
0,
8.935500000000001,
0
],
[
0,
0,
5.260400000000001
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)cc2c1OCCO2",
"gap": 4.585118380925
},
"node": null
} |
[
[
1.5294,
0.4352,
1.8986
],
[
5.8418,
-1.6967,
0.3235
],
[
3.155,
1.6914,
0.414
],
[
5.2162,
0.676,
-0.3319
],
[
4.7394,
3.0036,
-1.0226
],
[
2.8042,
0.5262,
1.0937
],
[
4.9041,
-0.5135,
0.333
],
[
4.... | [
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,
1,
1
] | [
[
5.8888,
0,
0
],
[
0,
9.798399999999999,
0
],
[
0,
0,
4.9001
]
] | {
"object": {
"SMILES": "Cc1cc(/C=N/N)cc(C)c1OC(F)F",
"gap": 4.688521644115
},
"node": null
} |
[
[
2.4728,
1.2332,
-0.8716
],
[
6.254,
2.5233,
5.2354
],
[
4.0854,
-1.0306,
1.663
],
[
4.9231,
-0.9545,
2.7719
],
[
6.7999,
1.1593,
4.8289
],
[
5.4072,
3.1821,
4.1523
],
[
3.4203,
1.2523,
2.0346
],
[
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
] | [
[
6.7836,
0,
0
],
[
0,
6.6741,
0
],
[
0,
0,
7.8806
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccc2c(c1)OCCCO2",
"gap": 5.020500541725
},
"node": null
} |
[
[
1.6399,
1.2402,
0.1572
],
[
6.3919,
-1.8818,
-6.6983
],
[
6.014,
-2.811,
-5.7039
],
[
6.0974,
-0.5436,
-6.5424
],
[
5.3483,
-2.388,
-4.5711
],
[
5.1081,
1.3169,
-5.2287
],
[
4.4445,
1.7952,
-4.1222
],
[... | [
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
] | [
[
5.9963,
0,
0
],
[
0,
6.7109000000000005,
0
],
[
0,
0,
9.2259
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1cc2c(ccc3ccccc32)o1",
"gap": 4.016400433379999
},
"node": null
} |
[
[
1.1965,
0.9795,
-0.2883
],
[
1.9697,
-2.3244,
1.6738
],
[
2.5926,
0.4199,
0.0458
],
[
4.7152,
0.3996,
-4.079
],
[
4.8734,
-0.8934,
-4.6131
],
[
4.1085,
0.6026,
-2.843
],
[
4.4281,
-2.02,
-3.9216
],
[
... | [
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
] | [
[
4.9273,
0,
0
],
[
0,
7.715800000000001,
0
],
[
0,
0,
7.9106000000000005
]
] | {
"object": {
"SMILES": "CCc1c(/C(C)=N\\N)oc2ccccc12",
"gap": 4.182389882184999
},
"node": null
} |
[
[
2.3478,
-0.5702,
-1.617
],
[
-0.7887,
4.5812,
-1.0648
],
[
6.6554,
1.1743,
0.2616
],
[
2.2876,
-0.201,
-0.122
],
[
1.583,
5.1179,
-0.3613
],
[
2.8721,
4.7781,
0.0395
],
[
0.9058,
2.7918,
-0.494
],
[
... | [
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
] | [
[
8.910499999999999,
0,
0
],
[
0,
7.7136,
0
],
[
0,
0,
5.3925
]
] | {
"object": {
"SMILES": "CCc1c(/C(C)=N\\N)oc2ccc(C)cc12",
"gap": 4.669473674580001
},
"node": null
} |
[
[
0.9402,
0.22,
0.7406
],
[
2.8327,
1.4275,
-0.4579
],
[
3.3038,
-3.9597,
-0.79
],
[
6.9005,
-2.0346,
0.3082
],
[
6.8355,
-0.8426,
1.0091
],
[
5.7308,
-2.6838,
-0.1091
],
[
5.4963,
0.9952,
2.0635
],
[
... | [
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
] | [
[
7.6532,
0,
0
],
[
0,
7.6896,
0
],
[
0,
0,
5.5171
]
] | {
"object": {
"SMILES": "COc1cccc(/C=N/N)c1OC(C)C",
"gap": 4.7347809987
},
"node": null
} |
[
[
-1.4442,
-1.6333,
0.7345
],
[
-0.586,
-1.3734,
1.8049
],
[
-1.0216,
-1.3629,
-0.568
],
[
6.4963,
-0.2102,
3.0345
],
[
7.7792,
0.2468,
2.7159
],
[
0.6856,
-0.8491,
1.5713
],
[
0.2514,
-0.8381,
-0.796
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.566,
0,
0
],
[
0,
2.8212,
0
],
[
0,
0,
7.6122
]
] | {
"object": {
"SMILES": "N/N=C(\\CCc1ccccc1)c1ccccc1O",
"gap": 4.547022441855001
},
"node": null
} |
[
[
3.2806,
0.6461,
0.4003
],
[
3.2907,
-0.6448,
-0.4025
],
[
-0.2443,
1.3955,
0.0698
],
[
-0.2281,
-1.4392,
-0.0261
],
[
-1.4391,
0.6845,
0.0526
],
[
-1.4151,
-0.7277,
0.0171
],
[
0.9631,
0.6948,
0.0353
],
... | [
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
] | [
[
9.3997,
0,
0
],
[
0,
5.9359,
0
],
[
0,
0,
2.9527
]
] | {
"object": {
"SMILES": "N/N=C1\\C(=O)Nc2cc3c(cc21)OCCO3",
"gap": 3.66809470474
},
"node": null
} |
[
[
0.9453,
0.0082,
0.3394
],
[
2.3999,
-3.3986,
-1.7297
],
[
1.9059,
-2.307,
-1.0111
],
[
3.8322,
-1.9396,
-2.9915
],
[
3.8997,
-4.3783,
-3.5238
],
[
3.3781,
-3.2421,
-2.7213
],
[
2.3737,
-1.0175,
-1.279
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.822,
0,
0
],
[
0,
9.0846,
0
],
[
0,
0,
5.7857
]
] | {
"object": {
"SMILES": "COc1ccc(/C=N\\N)cc1OC(F)F",
"gap": 5.0613176193000005
},
"node": null
} |
[
[
3.1436,
1.2716,
0.5284
],
[
4.8854,
-3.4274,
1.3875
],
[
3.0005,
-2.2208,
0.3502
],
[
2.7839,
-4.6013,
0.7805
],
[
3.5534,
-3.4562,
0.8436
],
[
5.5959,
-2.271,
1.4108
],
[
3.7014,
-1.0546,
0.3591
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.795999999999999,
0,
0
],
[
0,
9.1032,
0
],
[
0,
0,
2.2825
]
] | {
"object": {
"SMILES": "COC1=C/C(=C/NN)C=C(Cl)C1=O",
"gap": 3.382375161715
},
"node": null
} |
[
[
1.0071,
-0.6962,
-3.3233
],
[
4.6117,
1.3425,
-1.4433
],
[
4.5759,
2.5538,
-2.1224
],
[
3.5045,
0.488,
-1.4527
],
[
3.352,
4.2413,
-3.5263
],
[
3.4223,
2.9582,
-2.8214
],
[
2.3564,
0.8584,
-2.1488
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.505,
0,
0
],
[
0,
8.2757,
0
],
[
0,
0,
3.519
]
] | {
"object": {
"SMILES": "COc1cccc(/C=N/N)c1OC(F)F",
"gap": 4.693963921125
},
"node": null
} |
[
[
2.7387,
3.2404,
1.5266
],
[
4.1105,
2.9779,
2.1208
],
[
8.7306,
0.832,
2.0087
],
[
6.4105,
0.4884,
1.244
],
[
7.955,
-1.3855,
1.2059
],
[
7.7248,
-0.0522,
1.4816
],
[
8.4433,
2.1361,
2.252
],
[
6.10... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8184000000000005,
0,
0
],
[
0,
7.967700000000001,
0
],
[
0,
0,
3.0288
]
] | {
"object": {
"SMILES": "CCOC1=C/C(=C/NN)C=C(Cl)C1=O",
"gap": 3.3850963002199994
},
"node": null
} |
[
[
1.8364,
0.2685,
-1.7381
],
[
3.5782,
-1.1835,
-0.6003
],
[
3.6927,
1.1923,
-0.2809
],
[
4.7124,
-1.3507,
0.1929
],
[
4.8325,
1.0306,
0.5058
],
[
9.3197,
-0.364,
-1.5847
],
[
10.1074,
-2.5129,
-0.836
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.5211,
0,
0
],
[
0,
5.5489,
0
],
[
0,
0,
8.1045
]
] | {
"object": {
"SMILES": "Cc1ccc(COc2ccc(/C=N/N)cc2)cc1",
"gap": 4.62049318149
},
"node": null
} |
[
[
-1.2364,
0.5296,
0.1798
],
[
-1.4887,
-0.8378,
0.1976
],
[
0.8717,
-1.2714,
-0.1914
],
[
0.3562,
2.4721,
-0.0511
],
[
0.0586,
1.0399,
-0.0227
],
[
-0.428,
-1.7278,
0.011
],
[
1.0821,
0.1013,
-0.2032
],
... | [
6,
6,
6,
6,
6,
6,
6,
35,
9,
7,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.8399,
0,
0
],
[
0,
8.8621,
0
],
[
0,
0,
0.757
]
] | {
"object": {
"SMILES": "N/N=C/c1ccc(Br)cc1F",
"gap": 4.53885902634
},
"node": null
} |
[
[
0.7797,
-0.0667,
0.1668
],
[
6.828,
2.9125,
-2.5468
],
[
6.0951,
1.808,
-2.1855
],
[
2.9666,
3.3824,
-0.8765
],
[
2.22,
2.2792,
-0.5257
],
[
5.0463,
4.3712,
-1.8104
],
[
4.0095,
0.8133,
-1.2674
],
[
... | [
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
] | [
[
8.725999999999999,
0,
0
],
[
0,
7.4349,
0
],
[
0,
0,
6.3812
]
] | {
"object": {
"SMILES": "COc1ccc2cc(/C=N\\N)ccc2c1",
"gap": 4.076265480490001
},
"node": null
} |
[
[
1.8255,
0.154,
1.5737
],
[
1.7624,
1.2687,
0.538
],
[
9.0757,
1.1116,
0.3198
],
[
8.6794,
-0.1704,
-0.1239
],
[
8.1294,
2.0962,
0.491
],
[
7.3526,
-0.4491,
-0.3744
],
[
5.7776,
2.8609,
0.3859
],
[
4... | [
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
] | [
[
9.3376,
0,
0
],
[
0,
5.7585,
0
],
[
0,
0,
5.4061
]
] | {
"object": {
"SMILES": "CCOc1ccc2ccccc2c1/C=N\\N",
"gap": 4.2531394833150005
},
"node": null
} |
[
[
1.6235,
1.1283,
-0.1973
],
[
5.5354,
-2.1777,
0.3575
],
[
9.0314,
1.7778,
-0.3688
],
[
8.0231,
2.5092,
0.2645
],
[
8.7282,
0.5425,
-0.9412
],
[
6.7271,
2.0064,
0.3435
],
[
7.4292,
0.0357,
-0.8827
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.645999999999999,
0,
0
],
[
0,
7.3485,
0
],
[
0,
0,
2.436
]
] | {
"object": {
"SMILES": "Cc1nn(-c2ccccc2)c(C)c1/C=N/N",
"gap": 4.672194813085
},
"node": null
} |
[
[
3.2267,
0.311,
0.0705
],
[
2.9978,
-1.0081,
0.5212
],
[
2.1577,
1.1527,
-0.1269
],
[
1.7203,
-1.4632,
0.7718
],
[
-0.2641,
1.5972,
-0.0917
],
[
-1.5528,
1.1874,
0.144
],
[
-1.1785,
-2.388,
1.2739
],
[
... | [
6,
6,
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
] | [
[
9.2889,
0,
0
],
[
0,
7.6135,
0
],
[
0,
0,
3.7823
]
] | {
"object": {
"SMILES": "N/N=C/c1c(OC(F)F)ccc2ccccc12",
"gap": 3.942929693745
},
"node": null
} |
[
[
2.462,
-0.5845,
1.018
],
[
3.5343,
3.7449,
0.6697
],
[
4.9078,
-0.3515,
-2.9128
],
[
6.1358,
1.7625,
1.4699
],
[
6.7619,
0.0067,
-0.0759
],
[
8.4518,
0.8036,
1.5441
],
[
2.1929,
0.2774,
-0.1913
],
[
... | [
6,
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
] | [
[
9.633799999999999,
0,
0
],
[
0,
5.701,
0
],
[
0,
0,
6.9369
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)cc(OC)c1OC(C)=O",
"gap": 4.644983428035
},
"node": null
} |
[
[
4.9091,
2.0469,
-1.2211
],
[
-0.928,
-1.6613,
-6.2336
],
[
-0.1669,
2.5316,
-5.5475
],
[
1.623,
-1.2926,
-2.8754
],
[
0.7498,
-1.4418,
-3.9593
],
[
3.2314,
0.0698,
-1.4501
],
[
2.0874,
0.9607,
-3.5506
],
... | [
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
] | [
[
7.5664,
0,
0
],
[
0,
5.8370999999999995,
0
],
[
0,
0,
7.024100000000001
]
] | {
"object": {
"SMILES": "COc1ccc(C/C(C)=N\\N)cc1OC",
"gap": 5.62187215133
},
"node": null
} |
[
[
0.7107,
-0.2464,
-0.1947
],
[
6.0818,
-0.4927,
3.3481
],
[
2.6903,
1.9889,
0.5256
],
[
3.3891,
2.9296,
1.2849
],
[
4.0075,
0.2165,
1.5165
],
[
4.8428,
3.5606,
4.2795
],
[
2.2143,
-0.39,
-0.1494
],
[
... | [
6,
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
] | [
[
6.9369,
0,
0
],
[
0,
6.7118,
0
],
[
0,
0,
7.9009
]
] | {
"object": {
"SMILES": "COc1cc(/C(C)=N\\N)ccc1OCC(=O)O",
"gap": 4.9960102951800005
},
"node": null
} |
[
[
1.7727,
0.5177,
-0.5533
],
[
3.5922,
3.4102,
1.9699
],
[
5.9885,
-0.8195,
0.8406
],
[
4.6712,
-0.7871,
1.2822
],
[
5.873,
1.5455,
0.3509
],
[
7.9932,
0.3562,
-0.1145
],
[
1.5477,
0.5842,
0.9393
],
[
... | [
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
] | [
[
10.1043,
0,
0
],
[
0,
6.0583,
0
],
[
0,
0,
3.678
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OC(C)=O",
"gap": 4.64226228953
},
"node": null
} |
[
[
1.276,
-0.8798,
0.0464
],
[
3.3328,
1.1078,
2.1438
],
[
4.8447,
-1.0901,
2.9517
],
[
2.5283,
-0.0404,
0.0702
],
[
3.3515,
-0.0336,
1.3264
],
[
4.1308,
-1.1201,
1.7535
],
[
4.7971,
0.0485,
3.7524
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
9,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0923,
0,
0
],
[
0,
4.8191,
0
],
[
0,
0,
7.1505
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1cc(F)c(Cl)cc1Cl",
"gap": 5.042269649765
},
"node": null
} |
[
[
1.0599,
-0.0094,
0.6187
],
[
3.6433,
3.4363,
-0.3862
],
[
2.8943,
2.26,
-0.3929
],
[
4.8619,
3.5028,
0.2856
],
[
4.573,
1.1866,
0.969
],
[
7.4117,
1.4316,
2.0156
],
[
2.5344,
-0.1371,
0.3178
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.915099999999999,
0,
0
],
[
0,
6.8491,
0
],
[
0,
0,
3.5703
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1cccc(-n2cnnn2)c1",
"gap": 4.737502137205
},
"node": null
} |
[
[
0.9449,
-3.219,
0.588
],
[
6.2076,
-2.37,
-2.3272
],
[
1.8878,
-0.909,
0.1326
],
[
2.9304,
-0.0538,
-0.225
],
[
3.3287,
-2.802,
-0.1614
],
[
2.0678,
-2.2951,
0.1768
],
[
5.7182,
-2.5799,
-0.9159
],
[
... | [
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,
1,
1
] | [
[
7.193,
0,
0
],
[
0,
6.5479,
0
],
[
0,
0,
4.7637
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1cc(C)ccc1OC(F)F",
"gap": 5.175605436510001
},
"node": null
} |
[
[
1.5767,
1.0635,
-1.2267
],
[
3.8297,
-3.1864,
-2.4207
],
[
3.0224,
-3.0726,
-1.295
],
[
3.3591,
-2.2025,
2.1408
],
[
2.4562,
-1.2212,
1.508
],
[
4.0049,
-0.7778,
-2.5311
],
[
5.2132,
-2.1171,
-4.2256
],
... | [
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
] | [
[
6.084099999999999,
0,
0
],
[
0,
6.2162,
0
],
[
0,
0,
8.645999999999999
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OCC#N",
"gap": 4.661310259065001
},
"node": null
} |
[
[
1.1764,
-0.8434,
-0.4679
],
[
6.5849,
0.4942,
3.1307
],
[
2.2323,
-0.1583,
-0.0307
],
[
4.8587,
-3.7353,
1.115
],
[
4.1044,
-2.5685,
1.2078
],
[
2.6557,
-0.0765,
1.4113
],
[
6.8613,
-2.4735,
1.553
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7837000000000005,
0,
0
],
[
0,
9.3818,
0
],
[
0,
0,
5.4521
]
] | {
"object": {
"SMILES": "C=CCOc1ccc(/C=N/N)cc1OC",
"gap": 4.58239724242
},
"node": null
} |
[
[
2.294,
0.2549,
1.2229
],
[
6.7865,
0.7624,
-2.0039
],
[
2.9157,
1.1619,
0.1566
],
[
4.5124,
-3.539,
-3.0191
],
[
4.1537,
-2.7059,
-1.9661
],
[
3.2418,
0.44,
-1.1435
],
[
5.729,
-1.7125,
-4.0285
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3458,
0,
0
],
[
0,
8.782,
0
],
[
0,
0,
9.0549
]
] | {
"object": {
"SMILES": "CCCOc1ccc(/C=N/N)cc1OC",
"gap": 4.669473674580001
},
"node": null
} |
[
[
2.8542,
0.1529,
-0.7558
],
[
2.4022,
-1.0786,
0.0296
],
[
2.5412,
-3.7091,
1.6609
],
[
2.1068,
-4.7867,
2.4253
],
[
2.26,
-2.2487,
3.5553
],
[
2.6314,
-2.4206,
2.2128
],
[
1.7403,
-4.605,
3.7606
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2259,
0,
0
],
[
0,
7.0566,
0
],
[
0,
0,
7.7001
]
] | {
"object": {
"SMILES": "CC/C(=N/N)c1ccc(Cl)c(Cl)c1",
"gap": 4.911655001524999
},
"node": null
} |
[
[
2.2582,
0.97,
2.2369
],
[
7.3646,
-3.7193,
-6.8028
],
[
7.3536,
-2.4037,
-6.3319
],
[
6.6694,
-4.7081,
-6.1066
],
[
6.6581,
-2.0807,
-5.1678
],
[
5.9645,
-4.3809,
-4.9464
],
[
3.0195,
-0.9649,
-0.0205
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1238,
0,
0
],
[
0,
7.5045,
0
],
[
0,
0,
10.628599999999999
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccc(OCc2ccccc2)cc1",
"gap": 5.05587534229
},
"node": null
} |
[
[
0.686,
-0.1405,
-1.2365
],
[
2.6066,
3.3437,
5.2856
],
[
3.8341,
3.916,
4.9475
],
[
1.8643,
2.6756,
4.3101
],
[
4.2395,
1.2405,
-3.4602
],
[
4.9355,
2.2708,
-2.8331
],
[
4.3149,
3.8157,
3.6417
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5968,
0,
0
],
[
0,
5.7258,
0
],
[
0,
0,
10.817
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccccc1OCc1ccccc1",
"gap": 5.09397128136
},
"node": null
} |
[
[
3.6866,
-1.1238,
-3.615
],
[
6.5889,
-2.0065,
0.4627
],
[
4.729,
2.8242,
0.6729
],
[
8.7201,
1.0121,
3.4344
],
[
3.2678,
-1.541,
-2.2122
],
[
6.3233,
-0.5624,
0.7787
],
[
5.5299,
1.5783,
0.8972
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.266,
0,
0
],
[
0,
6.262700000000001,
0
],
[
0,
0,
8.8284
]
] | {
"object": {
"SMILES": "CCOC(=O)C1=C(C)/C(=C(/C)NN)N=C1C",
"gap": 4.059938649459999
},
"node": null
} |
[
[
1.8255,
0.3102,
-1.9374
],
[
3.9664,
-3.6272,
0.2035
],
[
-2.344,
-0.4737,
0.9228
],
[
-2.5748,
-1.8737,
1.3817
],
[
2.5872,
-3.5129,
0.0742
],
[
4.1921,
-1.256,
-0.2158
],
[
6.2446,
-2.5679,
0.2168
],
... | [
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
] | [
[
12.1184,
0,
0
],
[
0,
5.9059,
0
],
[
0,
0,
4.983499999999999
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OC(=O)C1CC1",
"gap": 4.710290752155
},
"node": null
} |
[
[
1.1625,
-0.5037,
0.1995
],
[
3.2526,
-0.1568,
-1.1985
],
[
3.7404,
0.9189,
2.2327
],
[
4.0702,
2.0376,
3.0094
],
[
2.5711,
2.2938,
0.6337
],
[
2.6776,
-0.2241,
0.2289
],
[
3.0049,
1.0201,
1.0462
],
[
... | [
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
] | [
[
4.173400000000001,
0,
0
],
[
0,
8.177,
0
],
[
0,
0,
5.7709
]
] | {
"object": {
"SMILES": "CC(C)c1ccc2c(c1)/C(=N\\N)C(=O)N2",
"gap": 4.0000736023500005
},
"node": null
} |
[
[
1.7226,
-2.2965,
0.6088
],
[
1.9265,
-0.3643,
-1.0203
],
[
6.6275,
-2.2269,
3.1384
],
[
7.3311,
-3.4387,
-1.6314
],
[
6.1113,
-3.02,
-1.1135
],
[
3.1962,
-0.268,
1.2058
],
[
4.5649,
-0.5633,
0.603
],
[
... | [
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
] | [
[
11.166699999999999,
0,
0
],
[
0,
6.1885,
0
],
[
0,
0,
7.5746
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OCCC(C)C",
"gap": 4.669473674580001
},
"node": null
} |
[
[
1.6301,
-0.2672,
0.9665
],
[
3.5949,
1.3291,
0.7585
],
[
6.7522,
-0.2947,
-1.4518
],
[
4.3179,
-4.5618,
-2.2041
],
[
3.8795,
-3.5664,
-1.3388
],
[
5.8021,
-2.9719,
-3.2554
],
[
5.7635,
-5.2871,
-4.1286
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8055,
0,
0
],
[
0,
10.314400000000001,
0
],
[
0,
0,
7.208600000000001
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OCC(C)C",
"gap": 4.66947367458
},
"node": null
} |
[
[
0.3806,
1.5147,
-1.9872
],
[
4.7264,
3.7229,
-1.0323
],
[
4.6485,
2.4563,
-1.6097
],
[
2.4214,
3.5468,
-0.3189
],
[
3.7367,
5.6084,
0.2361
],
[
3.6197,
4.2812,
-0.374
],
[
3.4598,
1.7397,
-1.5426
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1674,
0,
0
],
[
0,
9.3433,
0
],
[
0,
0,
4.946300000000001
]
] | {
"object": {
"SMILES": "COc1cc(/C=N/N)ccc1OC(F)F",
"gap": 4.69124278262
},
"node": null
} |
[
[
4.6677,
7.1983,
-0.437
],
[
4.5577,
6.2811,
0.7695
],
[
9.3521,
3.5568,
-2.5338
],
[
7.9938,
3.8605,
-2.6412
],
[
9.8637,
3.0234,
-1.3452
],
[
7.1075,
3.625,
-1.5828
],
[
5.495,
2.71,
0.9589
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6234,
0,
0
],
[
0,
6.4928,
0
],
[
0,
0,
6.3444
]
] | {
"object": {
"SMILES": "CCOCCN1C(=O)/C(=N/N)c2ccccc21",
"gap": 3.970141078795
},
"node": null
} |
[
[
-1.5764,
-0.997,
-0.3257
],
[
-1.0263,
0.0606,
-1.0557
],
[
-0.7342,
-1.866,
0.369
],
[
7.2505,
0.1465,
-0.4788
],
[
6.8124,
1.4752,
-0.3645
],
[
0.3538,
0.2411,
-1.1027
],
[
0.6502,
-1.6884,
0.321
],
[... | [
6,
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
] | [
[
10.9697,
0,
0
],
[
0,
8.2665,
0
],
[
0,
0,
3.4733
]
] | {
"object": {
"SMILES": "NN[CH]C1=C2C=CC=C[C]2N=C1c1ccccc1",
"gap": 3.937487416735
},
"node": null
} |
[
[
-0.1397,
-1.6015,
-1.0158
],
[
0.7139,
-0.7262,
-1.6886
],
[
0.013,
-1.8012,
0.3586
],
[
6.932,
-0.6565,
-1.7828
],
[
6.6989,
0.5721,
-1.1551
],
[
1.7178,
-0.053,
-0.9898
],
[
1.0174,
-1.1275,
1.0528
],
... | [
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
] | [
[
8.5961,
0,
0
],
[
0,
7.3658,
0
],
[
0,
0,
4.9222
]
] | {
"object": {
"SMILES": "N/N=C/c1ccccc1OCc1ccccc1",
"gap": 4.65858912056
},
"node": null
} |
[
[
2.7977,
-1.5205,
0.5863
],
[
4.0061,
-1.0819,
-0.2578
],
[
1.6532,
0.7421,
-2.5344
],
[
2.7505,
-1.3213,
-3.0971
],
[
0.7033,
0.5116,
-3.5216
],
[
1.8089,
-1.5638,
-4.0989
],
[
-0.1794,
-1.9365,
-6.1095
]... | [
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
] | [
[
6.9869,
0,
0
],
[
0,
5.7431,
0
],
[
0,
0,
9.187
]
] | {
"object": {
"SMILES": "CC/C(=N/N)c1ccc(OCC(=O)O)cc1",
"gap": 5.031385095745
},
"node": null
} |
[
[
1.0716,
0.5193,
1.0327
],
[
4.0849,
-0.3649,
-4.4892
],
[
1.6486,
-4.9882,
-0.1438
],
[
2.6708,
-0.5059,
-2.0757
],
[
1.3626,
-1.8249,
-0.5211
],
[
2.4476,
-4.0013,
-3.4775
],
[
1.9287,
-0.6065,
-0.8901
]... | [
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
] | [
[
4.8013,
0,
0
],
[
0,
8.5641,
0
],
[
0,
0,
7.2015
]
] | {
"object": {
"SMILES": "COc1cc(OC)c(/C=N/N)c(OC)c1",
"gap": 4.639541151025
},
"node": null
} |
[
[
-1.1149,
-0.7345,
0.2633
],
[
-0.0085,
-1.6014,
0.0522
],
[
3.6448,
-0.9071,
0.3705
],
[
2.6075,
-2.8719,
-0.5793
],
[
3.9268,
-1.7159,
1.6416
],
[
2.9128,
-3.6314,
0.7162
],
[
-1.6137,
1.7517,
0.6167
],
... | [
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
] | [
[
9.389299999999999,
0,
0
],
[
0,
8.3546,
0
],
[
0,
0,
3.635
]
] | {
"object": {
"SMILES": "N/N=C/c1ccc(N2CCOCC2)s1",
"gap": 3.932045139725
},
"node": null
} |
[
[
2.3412,
-1.162,
1.6823
],
[
2.263,
-0.3644,
-0.714
],
[
8.1689,
3.6654,
3.3071
],
[
7.9465,
2.3236,
2.9963
],
[
7.4167,
4.6694,
2.6841
],
[
6.9606,
1.9449,
2.0755
],
[
3.6554,
0.8926,
1.0254
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.528199999999999,
0,
0
],
[
0,
10.288599999999999,
0
],
[
0,
0,
5.601699999999999
]
] | {
"object": {
"SMILES": "CC(C)CCN1C(=O)/C(=N/N)c2ccccc21",
"gap": 3.959256524775
},
"node": null
} |
[
[
3.8754,
0.5297,
0.7357
],
[
1.8997,
0.9318,
-0.8373
],
[
1.8395,
-5.2908,
0.0211
],
[
1.2874,
-4.3255,
0.8634
],
[
2.7051,
-4.9098,
-1.0105
],
[
1.595,
-2.9669,
0.7151
],
[
2.6183,
-0.0648,
0.0837
],
[
... | [
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
] | [
[
4.2301,
0,
0
],
[
0,
8.1708,
0
],
[
0,
0,
6.2225
]
] | {
"object": {
"SMILES": "CC(C)N1C(=O)/C(=N/N)c2ccccc21",
"gap": 3.94565083225
},
"node": null
} |
[
[
5.018,
5.0737,
5.1476
],
[
5.0975,
3.6053,
4.7181
],
[
5.9798,
3.3844,
3.4823
],
[
10.8813,
5.0954,
1.1541
],
[
9.5406,
5.2163,
0.7875
],
[
6.0572,
1.9133,
3.0574
],
[
11.3391,
3.9275,
1.7765
],
[
8... | [
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
] | [
[
9.412,
0,
0
],
[
0,
6.2523,
0
],
[
0,
0,
5.725
]
] | {
"object": {
"SMILES": "CCCCCN1C(=O)/C(=N/N)c2ccccc21",
"gap": 3.94565083225
},
"node": null
} |
[
[
1.0615,
0.1512,
0.6874
],
[
5.367,
-7.8092,
0.5708
],
[
6.4054,
-6.9922,
1.0322
],
[
4.148,
-7.2519,
0.1683
],
[
6.2447,
-5.607,
1.0999
],
[
4.5451,
-1.253,
0.8434
],
[
5.2198,
-2.4632,
1.0032
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9367,
0,
0
],
[
0,
10.8812,
0
],
[
0,
0,
3.1322
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccc2c(c1)Cc1ccccc1-2",
"gap": 4.4082443781
},
"node": null
} |
[
[
0.0872,
2.4952,
0.5755
],
[
1.1096,
1.6034,
1.298
],
[
-1.1862,
1.7114,
0.2193
],
[
1.4258,
0.3403,
0.483
],
[
-0.8607,
0.4515,
-0.5967
],
[
2.7069,
-3.5936,
0.5528
],
[
1.8633,
-4.1235,
2.7386
],
[
... | [
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
] | [
[
8.0109,
0,
0
],
[
0,
8.0792,
0
],
[
0,
0,
5.7691
]
] | {
"object": {
"SMILES": "O/C(Cc1ccc(O)cc1)=N/C1CCCCC1",
"gap": 5.766092492095
},
"node": null
} |
[
[
0.1624,
0.659,
-1.7176
],
[
0.8217,
1.6803,
-1.0321
],
[
0.3437,
-0.668,
-1.3213
],
[
6.2586,
-3.2517,
0.3736
],
[
1.6592,
1.3732,
0.0416
],
[
1.1742,
-0.973,
-0.2429
],
[
6.794,
-2.331,
-0.5238
],
[
... | [
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
] | [
[
9.6038,
0,
0
],
[
0,
6.922,
0
],
[
0,
0,
5.9047
]
] | {
"object": {
"SMILES": "N/N=C/c1cccc(OCc2ccccc2)c1",
"gap": 4.6640313975700005
},
"node": null
} |
[
[
0.2387,
-3.437,
4.4994
],
[
6.9499,
-3.983,
-2.2143
],
[
0.427,
-4.5463,
3.6757
],
[
0.4193,
-2.1526,
3.9786
],
[
5.592,
-4.1445,
-2.4979
],
[
7.335,
-3.4367,
-0.9896
],
[
0.7939,
-4.371,
2.3387
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4365,
0,
0
],
[
0,
6.0066,
0
],
[
0,
0,
8.9898
]
] | {
"object": {
"SMILES": "NN=C(Cc1ccccc1)Cc1ccccc1",
"gap": 5.643641259370001
},
"node": null
} |
[
[
3.3297,
1.1397,
-0.5853
],
[
4.0335,
-3.1784,
1.076
],
[
4.2705,
-2.9664,
2.4351
],
[
3.4227,
-2.1837,
0.3152
],
[
3.8887,
-1.7649,
3.0311
],
[
2.4185,
0.0957,
0.0071
],
[
3.0385,
-0.9564,
0.8827
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3551,
0,
0
],
[
0,
5.9538,
0
],
[
0,
0,
5.3128
]
] | {
"object": {
"SMILES": "C/C(=N/N)c1ccccc1Br",
"gap": 5.3878542399
},
"node": null
} |
[
[
1.8817,
1.4458,
-0.4342
],
[
3.3304,
-5.5495,
0.7162
],
[
0.2423,
-3.5553,
-1.6263
],
[
4.1395,
-2.2955,
0.8895
],
[
1.6675,
-1.5943,
-0.1751
],
[
4.4483,
0.0196,
1.8142
],
[
3.6753,
-0.9769,
1.0726
],
... | [
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
] | [
[
7.4004,
0,
0
],
[
0,
8.8444,
0
],
[
0,
0,
6.000500000000001
]
] | {
"object": {
"SMILES": "COc1cc(OC)c(OC)cc1/C=N/N",
"gap": 4.56062813438
},
"node": null
} |
[
[
-0.8261,
1.7967,
0.0912
],
[
0.6516,
-0.5877,
-0.3564
],
[
-2.9893,
0.6076,
0.0898
],
[
2.7133,
2.3406,
-0.1585
],
[
-1.5235,
0.5627,
-0.0014
],
[
-0.756,
-0.6083,
-0.2206
],
[
0.5407,
1.7998,
-0.0287
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7542,
0,
0
],
[
0,
5.6983999999999995,
0
],
[
0,
0,
1.7834
]
] | {
"object": {
"SMILES": "N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2",
"gap": 3.51571094846
},
"node": null
} |
[
[
3.0541,
-1.3527,
0.6122
],
[
6.5725,
2.3853,
-7.2861
],
[
3.1876,
2.1001,
-0.864
],
[
3.8175,
2.8164,
-1.8523
],
[
4.6588,
0.115,
-4.2949
],
[
5.2837,
0.8235,
-5.298
],
[
3.5141,
0.0449,
-2.0901
],
[
... | [
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
] | [
[
7.7202,
0,
0
],
[
0,
6.071400000000001,
0
],
[
0,
0,
9.325099999999999
]
] | {
"object": {
"SMILES": "COc1ccc2cc(/C(C)=N\\N)ccc2c1",
"gap": 4.215043544244999
},
"node": null
} |
[
[
4.5508,
2.9343,
2.327
],
[
3.2081,
2.7152,
2.6349
],
[
5.2218,
2.0381,
1.4905
],
[
2.542,
1.6061,
2.1082
],
[
4.5524,
0.9354,
0.9619
],
[
3.5655,
-3.9617,
-0.3095
],
[
4.3292,
-3.4301,
2.0629
],
[
2... | [
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
] | [
[
4.7982000000000005,
0,
0
],
[
0,
11.3802,
0
],
[
0,
0,
4.4863
]
] | {
"object": {
"SMILES": "NN=C1CCN(Cc2ccccc2)CC1",
"gap": 5.766092492095001
},
"node": null
} |
[
[
2.1323,
0.7382,
-0.0579
],
[
0.9141,
1.4201,
-0.0786
],
[
0.9735,
-1.4206,
0.0651
],
[
-2.3607,
0.1364,
0.0259
],
[
-2.1392,
-2.4053,
0.1497
],
[
-1.6443,
-1.1321,
0.0818
],
[
2.142,
-0.6605,
0.0131
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0147,
0,
0
],
[
0,
7.1259,
0
],
[
0,
0,
1.6536
]
] | {
"object": {
"SMILES": "NN/C=C1\\C=Nc2ccc(Br)cc21",
"gap": 4.13068825059
},
"node": null
} |
[
[
-0.4635,
0.8915,
-1.7268
],
[
0.1496,
1.7931,
-0.8539
],
[
-0.1874,
-0.4723,
-1.611
],
[
4.0832,
-3.3668,
2.1496
],
[
4.8387,
-3.5776,
1.0015
],
[
1.0374,
1.3398,
0.121
],
[
0.6928,
-0.9413,
-0.635
],
[... | [
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
] | [
[
9.053,
0,
0
],
[
0,
7.2496,
0
],
[
0,
0,
6.3298000000000005
]
] | {
"object": {
"SMILES": "N/N=C/c1cccc(Oc2ccccc2)c1",
"gap": 4.70756961365
},
"node": null
} |
[
[
0.8722,
-0.1008,
0.1966
],
[
6.4368,
2.0925,
-4.4973
],
[
7.2026,
1.6477,
-3.4045
],
[
5.0537,
2.027,
-4.4552
],
[
6.5687,
1.1411,
-2.2813
],
[
2.9509,
1.4359,
-3.2519
],
[
2.3345,
0.9395,
-2.1464
],
[
... | [
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
] | [
[
7.8466000000000005,
0,
0
],
[
0,
4.4078,
0
],
[
0,
0,
8.5186
]
] | {
"object": {
"SMILES": "C/C(NN)=C1\\C=Cc2ccccc2C1=O",
"gap": 3.58101827258
},
"node": null
} |
[
[
1.5228,
-1.3243,
0.2521
],
[
6.8899,
0.5747,
4.9303
],
[
2.813,
1.3747,
2.4841
],
[
3.6745,
1.5704,
3.5577
],
[
4.0768,
-0.5628,
1.8268
],
[
2.0766,
0.0666,
0.4423
],
[
3.0033,
0.3083,
1.5851
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8956,
0,
0
],
[
0,
6.9284,
0
],
[
0,
0,
8.6249
]
] | {
"object": {
"SMILES": "COc1ccc(/C(C)=N\\NC(=N)N)cc1F",
"gap": 4.60960862747
},
"node": null
} |
[
[
3.4067,
-1.1903,
0.6717
],
[
4.4023,
1.7621,
-5.9916
],
[
4.0744,
1.9872,
-1.175
],
[
4.5231,
2.4422,
-2.4095
],
[
3.3392,
-0.0587,
-2.2007
],
[
2.9989,
0.2075,
0.2746
],
[
3.4602,
0.7273,
-1.0456
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1772,
0,
0
],
[
0,
6.1232999999999995,
0
],
[
0,
0,
9.7892
]
] | {
"object": {
"SMILES": "COc1ccc(/C(C)=N\\NC(=N)O)cc1F",
"gap": 4.846347677405
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.