position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
3.3214,
5.639,
2.9862
],
[
8.3542,
0.5824,
1.8337
],
[
4.7122,
1.4892,
-0.3288
],
[
4.3087,
4.6712,
2.8217
],
[
2.1012,
5.3733,
2.3596
],
[
3.606,
1.171,
0.7085
],
[
8.5226,
-0.5347,
2.8778
],
[
6.8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0594,
0,
0
],
[
0,
8.0414,
0
],
[
0,
0,
6.474600000000001
]
] | {
"object": {
"SMILES": "O/C(CCNc1ncccn1)=N/[C@@H]1CCNN1",
"gap": 5.09397128136
},
"node": null
} |
[
[
0.998,
0.7066,
-0.0085
],
[
8.1056,
-3.3491,
1.3662
],
[
9.1082,
-2.7741,
2.221
],
[
7.3398,
-2.5379,
0.5857
],
[
9.331,
-1.4327,
2.2571
],
[
3.3925,
0.4918,
-1.4199
],
[
7.513,
-1.1073,
0.5967
],
[
... | [
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
] | [
[
9.607000000000001,
0,
0
],
[
0,
6.2412,
0
],
[
0,
0,
5.4186
]
] | {
"object": {
"SMILES": "CSC[C@H]1NO/C(=C2/C=CC=CC2=O)N1",
"gap": 3.545643472015
},
"node": null
} |
[
[
-0.4943,
-0.0262,
1.0152
],
[
0.1636,
1.1903,
0.9229
],
[
-0.8082,
-2.392,
0.1295
],
[
0.8057,
-0.8459,
-0.8491
],
[
-2.2622,
-2.3207,
2.1102
],
[
-0.1858,
-1.0794,
0.1287
],
[
-1.7334,
-2.9623,
0.9494
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.401400000000001,
0,
0
],
[
0,
8.2503,
0
],
[
0,
0,
5.2527
]
] | {
"object": {
"SMILES": "N#C/C(=C\\c1ccc(O)c(Cl)c1)C(=N)O",
"gap": 3.904833754675
},
"node": null
} |
[
[
6.2709,
-0.6717,
-4.46
],
[
8.1305,
4.6284,
1.7854
],
[
8.9076,
5.6836,
1.5004
],
[
5.5842,
0.2565,
-2.1023
],
[
8.6819,
3.7821,
-0.5033
],
[
6.062,
1.1837,
0.3304
],
[
6.4469,
-0.1613,
-3.0716
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6552999999999995,
0,
0
],
[
0,
8.5303,
0
],
[
0,
0,
7.9442
]
] | {
"object": {
"SMILES": "Cc1cc(C/N=C(/O)[C@@H]2C=CC(=O)N=C2)no1",
"gap": 4.6858005056100005
},
"node": null
} |
[
[
5.4051,
-0.6445,
4.1966
],
[
5.0781,
-1.3161,
-1.3309
],
[
6.4248,
-0.075,
3.2229
],
[
4.1391,
4.1374,
-1.0905
],
[
3.9855,
2.8197,
-0.8783
],
[
4.0547,
5.0334,
0.0597
],
[
4.9394,
-0.3017,
-0.1963
],
[... | [
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
] | [
[
5.7308,
0,
0
],
[
0,
8.3354,
0
],
[
0,
0,
7.378
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@@H](C)/N=C(/O)[C@H]1C=CC=NC1=O",
"gap": 3.90211261617
},
"node": null
} |
[
[
3.1551,
0.5547,
-0.9635
],
[
0.9148,
-0.0007,
2.9962
],
[
2.2795,
1.9368,
3.8752
],
[
2.1584,
0.5612,
0.1992
],
[
6.9049,
1.2304,
0.7425
],
[
8.1871,
1.4477,
1.0696
],
[
6.3152,
2.2201,
2.9572
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5396,
0,
0
],
[
0,
3.6365,
0
],
[
0,
0,
6.4838
]
] | {
"object": {
"SMILES": "CC[C@H](/N=C(/O)[C@@H]1C=CC(=O)N=C1)C(C)C",
"gap": 4.64770456654
},
"node": null
} |
[
[
2.1692,
2.5634,
-3.4951
],
[
0.4646,
-0.7519,
-2.6752
],
[
0.7345,
0.4845,
-3.2616
],
[
1.3081,
-1.2722,
-1.6949
],
[
4.4243,
-5.0674,
-2.6139
],
[
3.5421,
-6.2631,
-2.1303
],
[
2.6916,
0.7015,
-1.873
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1352,
0,
0
],
[
0,
10.5076,
0
],
[
0,
0,
5.5565999999999995
]
] | {
"object": {
"SMILES": "Cc1cccc(/N=C(/O)N[C@@H]2CCNN2)c1",
"gap": 5.67629492143
},
"node": null
} |
[
[
-1.6872,
-0.1565,
-1.3655
],
[
-3.5696,
1.3286,
-0.9898
],
[
-2.3216,
-1.1544,
-0.6201
],
[
-4.1969,
0.3377,
-0.241
],
[
-0.4059,
-5.2451,
1.3066
],
[
0.011,
-6.7464,
1.2945
],
[
-3.5941,
-2.8994,
1.3041
... | [
6,
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,
1,
1
] | [
[
5.771,
0,
0
],
[
0,
9.8067,
0
],
[
0,
0,
4.8017
]
] | {
"object": {
"SMILES": "O/C(COc1ccc(F)cc1)=N/[C@@H]1CCNN1",
"gap": 4.90893386302
},
"node": null
} |
[
[
1.8788,
0.9347,
-0.4695
],
[
1.3824,
1.9448,
-1.1942
],
[
0.0227,
-2.6186,
4.2408
],
[
0.605,
-2.6233,
5.4721
],
[
-0.4886,
0.2569,
-0.0479
],
[
0.9728,
-0.08,
0.1494
],
[
0.672,
-1.5892,
3.473
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1345,
0,
0
],
[
0,
6.2844,
0
],
[
0,
0,
8.4368
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](C(=O)/N=c2/cc[nH][nH]2)C=N1",
"gap": 4.69124278262
},
"node": null
} |
[
[
1.5396,
-5.1204,
1.4357
],
[
2.4058,
-5.5404,
0.4239
],
[
1.2648,
-3.759,
1.5702
],
[
2.9875,
-4.6151,
-0.4393
],
[
1.8393,
-2.8229,
0.7103
],
[
4.8815,
3.0939,
-0.9269
],
[
2.9236,
2.2889,
0.2413
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4708000000000006,
0,
0
],
[
0,
11.265699999999999,
0
],
[
0,
0,
4.3285
]
] | {
"object": {
"SMILES": "O/C(=N/C1CNNC1)NNc1ccccc1",
"gap": 5.787861600135001
},
"node": null
} |
[
[
0.4797,
-0.0524,
0.0995
],
[
2.0054,
-1.3692,
-2.3737
],
[
2.5449,
0.0288,
-2.7289
],
[
3.4689,
3.5987,
1.2094
],
[
3.5556,
4.6195,
2.0746
],
[
2.3193,
-1.4848,
-0.8797
],
[
2.2879,
0.8976,
-1.4691
],
[... | [
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
] | [
[
4.4905,
0,
0
],
[
0,
8.026900000000001,
0
],
[
0,
0,
7.5729
]
] | {
"object": {
"SMILES": "CC1(/N=C(/O)[C@@H]2C=CC(=O)N=C2)CCCC1",
"gap": 4.416407793614999
},
"node": null
} |
[
[
4.7091,
4.7264,
3.6846
],
[
11.2293,
2.7108,
2.1828
],
[
10.0314,
2.5921,
1.5855
],
[
12.361,
1.9898,
1.6112
],
[
7.512,
3.3605,
-0.2914
],
[
7.1081,
5.4694,
1.2415
],
[
5.9342,
3.6733,
1.7436
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4007,
0,
0
],
[
0,
6.7844999999999995,
0
],
[
0,
0,
5.838799999999999
]
] | {
"object": {
"SMILES": "Cn1cc(C/N=C(/O)[C@H]2C=CC=NC2=O)cn1",
"gap": 3.5429223335100004
},
"node": null
} |
[
[
5.3017,
5.9851,
2.5058
],
[
6.9485,
1.2843,
3.2414
],
[
9.7824,
-2.8536,
-5.4802
],
[
5.9423,
4.5079,
0.543
],
[
6.4003,
3.3014,
0.0281
],
[
7.2304,
0.9577,
0.3168
],
[
7.6371,
0.702,
-0.944
],
[
6.... | [
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
] | [
[
6.3854999999999995,
0,
0
],
[
0,
10.5497,
0
],
[
0,
0,
10.5609
]
] | {
"object": {
"SMILES": "Cc1ccc(/C=C/C(=O)c2cnn(C)c2)c(C)c1",
"gap": 4.144293943115
},
"node": null
} |
[
[
5.7741,
-2.7708,
-1.4234
],
[
6.1817,
7.5296,
-1.0012
],
[
5.5323,
6.4437,
-0.4159
],
[
7.1078,
7.3267,
-2.0197
],
[
5.0772,
4.0251,
-0.1782
],
[
5.1942,
2.7058,
-0.4138
],
[
6.7249,
4.9269,
-1.8621
],
... | [
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
] | [
[
6.0047999999999995,
0,
0
],
[
0,
12.006400000000001,
0
],
[
0,
0,
5.8282
]
] | {
"object": {
"SMILES": "Cn1cc(C(=O)/C=C/c2cccc(C#N)c2)cn1",
"gap": 4.465388286705
},
"node": null
} |
[
[
1.5403,
-0.72,
1.6029
],
[
1.5489,
-4.9951,
-8.6582
],
[
1.4978,
-0.1994,
0.1616
],
[
2.1141,
-4.5919,
-6.2115
],
[
2.8255,
-3.8982,
-5.2375
],
[
2.467,
-0.4066,
-2.2375
],
[
3.8197,
-2.6448,
-7.0195
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5592,
0,
0
],
[
0,
6.7058,
0
],
[
0,
0,
11.656699999999999
]
] | {
"object": {
"SMILES": "CC[C@@H]1C[C@@H](/N=C(/O)c2ccc(C)nc2)NN1",
"gap": 5.023221680230001
},
"node": null
} |
[
[
1.2272,
0.7541,
-0.6474
],
[
3.5423,
1.7136,
-1.024
],
[
3.878,
2.9386,
2.1082
],
[
2.5072,
2.2742,
1.8933
],
[
7.1374,
-0.5595,
1.4466
],
[
8.0928,
-1.4472,
1.1469
],
[
4.7865,
1.771,
2.5122
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4647,
0,
0
],
[
0,
7.25,
0
],
[
0,
0,
5.7368
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1CCCN1C(=O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.79464604581
},
"node": null
} |
[
[
0.6632,
-1.8155,
0.9792
],
[
-0.1557,
0.1133,
-0.4236
],
[
6.2699,
-3.6168,
2.1353
],
[
1.9251,
-2.4784,
-3.0811
],
[
5.9516,
-3.0587,
0.959
],
[
1.8684,
-0.9998,
-2.6598
],
[
5.3344,
-4.5524,
2.7491
],
... | [
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
] | [
[
8.3376,
0,
0
],
[
0,
6.0284,
0
],
[
0,
0,
7.8923
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1CCCN1C(=O)[C@H]1C=CC=NC1=O",
"gap": 4.12524597358
},
"node": null
} |
[
[
3.4399,
-1.2112,
0.8812
],
[
4.043,
2.2592,
1.9661
],
[
4.5303,
1.0353,
2.6952
],
[
-1.6795,
2.2262,
-1.9957
],
[
-0.2359,
1.7373,
-1.8935
],
[
1.6691,
1.9936,
-0.2713
],
[
3.2021,
1.0025,
1.9833
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.405100000000001,
0,
0
],
[
0,
5.0538,
0
],
[
0,
0,
6.7285
]
] | {
"object": {
"SMILES": "CN(C(=O)CN1CCC(O)=NC1=O)C1CC1",
"gap": 5.409623347940001
},
"node": null
} |
[
[
2.3553,
0.5253,
1.3776
],
[
1.075,
-2.3172,
-1.5378
],
[
2.4958,
0.0996,
-0.0852
],
[
2.543,
-1.8871,
-1.5108
],
[
7.6769,
-2.7011,
5.2856
],
[
6.792,
-3.2136,
4.4113
],
[
8.0853,
-1.3033,
5.1451
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5046,
0,
0
],
[
0,
5.8201,
0
],
[
0,
0,
8.5732
]
] | {
"object": {
"SMILES": "CCN(CC)CC/N=C(/O)[C@H]1C=CC=NC1=O",
"gap": 2.5633124717100007
},
"node": null
} |
[
[
2.1991,
-0.6247,
-1.3942
],
[
5.1239,
-2.5499,
5.2341
],
[
4.8868,
-1.5964,
4.3204
],
[
3.9409,
-4.2328,
3.759
],
[
4.725,
-3.9783,
5.0022
],
[
3.7294,
-3.2669,
2.8451
],
[
4.1892,
-1.896,
3.0741
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3956,
0,
0
],
[
0,
5.4228,
0
],
[
0,
0,
9.433
]
] | {
"object": {
"SMILES": "CSC1=NC2=C[CH][C@@H]([N+](=O)[O-])C=C2C(=O)[N]1",
"gap": 3.39053857723
},
"node": null
} |
[
[
3.478,
-0.0708,
-5.3299
],
[
4.1292,
-2.3102,
-4.3238
],
[
1.2279,
6.8973,
-3.1491
],
[
1.0656,
6.3983,
-4.4426
],
[
1.4577,
6.0186,
-2.0889
],
[
1.1315,
5.0234,
-4.6783
],
[
1.7855,
3.6662,
-1.1728
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2924,
0,
0
],
[
0,
10.8872,
0
],
[
0,
0,
6.5437
]
] | {
"object": {
"SMILES": "CC(C)OCC(=N)NOCc1ccccc1F",
"gap": 5.7035063064800005
},
"node": null
} |
[
[
-0.6274,
0.3384,
-0.7284
],
[
0.0119,
1.5475,
-0.5066
],
[
-0.5984,
-2.1923,
-0.5205
],
[
1.2476,
-0.8147,
0.2766
],
[
-2.7781,
-1.7434,
-1.6052
],
[
-0.0221,
-0.8765,
-0.3398
],
[
-1.7804,
-2.6019,
-1.0609... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.2183,
0,
0
],
[
0,
8.4045,
0
],
[
0,
0,
3.3323
]
] | {
"object": {
"SMILES": "N#C/C(=C\\c1ccc(O)c(Cl)c1)C(=O)O",
"gap": 3.942929693745
},
"node": null
} |
[
[
1.4906,
0.7458,
-1.3925
],
[
5.1059,
2.8669,
1.4622
],
[
3.3409,
1.7397,
0.029
],
[
3.6717,
-0.4382,
-0.9384
],
[
5.4009,
0.582,
0.4227
],
[
5.8657,
-1.6267,
-0.4921
],
[
4.6311,
-3.2511,
-1.9006
],
[
... | [
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
] | [
[
7.0459000000000005,
0,
0
],
[
0,
8.6636,
0
],
[
0,
0,
5.0146
]
] | {
"object": {
"SMILES": "Cc1cc(C)cc(/C=C(\\C#N)C(=O)O)c1",
"gap": 4.215043544244999
},
"node": null
} |
[
[
1.0233,
1.4671,
-0.095
],
[
1.8321,
0.1664,
0.0147
],
[
-0.3923,
1.2664,
0.4684
],
[
-1.4475,
-4.3014,
0.5348
],
[
-1.6243,
-5.5838,
0.8853
],
[
1.0434,
-0.994,
-0.5931
],
[
-3.3287,
-3.7616,
2.0839
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7799,
0,
0
],
[
0,
9.4417,
0
],
[
0,
0,
4.2296000000000005
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](/C(O)=N\\C[C@H]2CCCCO2)C=N1",
"gap": 4.70212733664
},
"node": null
} |
[
[
0.7836,
-1.08,
1.7582
],
[
0.8836,
1.0712,
0.4464
],
[
5.764,
-4.4644,
-5.0022
],
[
6.5869,
-2.9348,
-3.3524
],
[
7.0881,
-4.6866,
-5.3755
],
[
7.8749,
-3.2365,
-3.7974
],
[
2.3437,
-0.4722,
-1.8236
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8978,
0,
0
],
[
0,
6.9355,
0
],
[
0,
0,
8.596499999999999
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1C[C@@H](NC(=O)c2ccncc2)NN1",
"gap": 4.258581760325
},
"node": null
} |
[
[
5.7492,
-1.8299,
-3.8556
],
[
9.6987,
4.1351,
-1.8885
],
[
9.0054,
3.1887,
-1.2308
],
[
9.5729,
5.5225,
-1.4515
],
[
5.3953,
-0.2093,
-1.8214
],
[
6.194,
1.3373,
0.1711
],
[
6.1151,
-0.9519,
-2.709
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9571000000000005,
0,
0
],
[
0,
9.1637,
0
],
[
0,
0,
6.543200000000001
]
] | {
"object": {
"SMILES": "Cc1cc(C/N=C(/O)[C@H]2C=CC=NC2=O)no1",
"gap": 4.106198004045
},
"node": null
} |
[
[
1.7543,
-2.9092,
0.9986
],
[
-0.5074,
3.5863,
-0.7686
],
[
0.8584,
3.322,
-0.9194
],
[
-1.4607,
2.6134,
-1.0812
],
[
1.2875,
2.0778,
-1.3877
],
[
-1.8583,
0.1623,
-1.9358
],
[
-1.035,
1.3696,
-1.5476
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1045,
0,
0
],
[
0,
8.2764,
0
],
[
0,
0,
5.4115
]
] | {
"object": {
"SMILES": "C/N=C(/O)N[C@@H]1c2ccccc2C[C@@H]1O",
"gap": 5.62187215133
},
"node": null
} |
[
[
0.6175,
1.0628,
0.9177
],
[
4.9894,
-4.63,
3.3884
],
[
4.6336,
-3.8946,
4.5284
],
[
5.0884,
-3.9887,
2.1609
],
[
4.3817,
-2.5285,
4.443
],
[
4.2234,
0.143,
2.0845
],
[
4.827,
-2.6125,
2.0616
],
[
4.... | [
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
] | [
[
5.428299999999999,
0,
0
],
[
0,
7.512,
0
],
[
0,
0,
7.117800000000001
]
] | {
"object": {
"SMILES": "CO/N=C(/O)[C@H]1C=Nc2ccccc2C1=O",
"gap": 3.708911782315
},
"node": null
} |
[
[
5.126,
-3.1227,
2.2104
],
[
5.9632,
-3.6381,
1.0486
],
[
-1.3099,
-4.2459,
-0.957
],
[
-0.8953,
-5.5432,
-0.6216
],
[
-0.3889,
-3.3412,
-1.468
],
[
0.429,
-5.9335,
-0.7973
],
[
3.5932,
-4.6859,
-1.873
],
... | [
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
] | [
[
9.2284,
0,
0
],
[
0,
6.0699,
0
],
[
0,
0,
6.4731000000000005
]
] | {
"object": {
"SMILES": "CCO/N=C(/O)[C@H]1C=Nc2ccccc2C1=O",
"gap": 3.692584951285
},
"node": null
} |
[
[
0.3544,
-0.3401,
-0.6806
],
[
7.5551,
-2.0889,
-2.879
],
[
8.8759,
-2.079,
-3.1099
],
[
3.7296,
1.1343,
-0.8557
],
[
2.2062,
1.2511,
-0.9444
],
[
7.8097,
0.2776,
-2.1239
],
[
2.6359,
-1.022,
-1.2355
],
... | [
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
] | [
[
11.1252,
0,
0
],
[
0,
4.9893,
0
],
[
0,
0,
3.7045
]
] | {
"object": {
"SMILES": "CN1CC[C@@H](/N=C(/O)[C@@H]2C=CC(=O)N=C2)C1",
"gap": 3.43951907032
},
"node": null
} |
[
[
4.3051,
0.9599,
-4.2758
],
[
6.2333,
-0.182,
-0.0431
],
[
3.5767,
1.2329,
-2.9695
],
[
2.9172,
-3.5952,
0.1507
],
[
2.3226,
-4.7973,
0.1622
],
[
4.9142,
-0.9414,
-0.2211
],
[
3.5792,
-3.0951,
1.4012
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.036300000000001,
0,
0
],
[
0,
9.087399999999999,
0
],
[
0,
0,
8.3259
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=N1",
"gap": 3.5810182725800006
},
"node": null
} |
[
[
2.0474,
1.4905,
-1.2755
],
[
5.4534,
0.8486,
3.0381
],
[
3.5585,
1.5081,
-1.4434
],
[
4.6126,
-2.7916,
-1.1451
],
[
4.7586,
-4.0202,
-1.6615
],
[
6.2607,
-3.4809,
0.6024
],
[
5.1376,
0.2072,
1.6869
],
[... | [
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
] | [
[
5.2691,
0,
0
],
[
0,
8.6569,
0
],
[
0,
0,
6.2446
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.696685059630001
},
"node": null
} |
[
[
5.8035,
-0.5476,
-4.4364
],
[
10.9594,
2.5506,
0.8643
],
[
12.1483,
1.9299,
0.8623
],
[
7.038,
2.7954,
-0.8508
],
[
6.8853,
2.6433,
-3.4738
],
[
10.4389,
1.2564,
-1.2104
],
[
6.3596,
0.8051,
-2.3772
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.753,
0,
0
],
[
0,
5.0318000000000005,
0
],
[
0,
0,
6.8662
]
] | {
"object": {
"SMILES": "Cn1cc(C/N=C(/O)[C@H]2C=CC(=O)N=C2)cn1",
"gap": 4.138851666104999
},
"node": null
} |
[
[
4.2747,
-1.4301,
0.7796
],
[
4.6207,
0.8959,
-2.0421
],
[
5.1786,
2.3185,
-2.2575
],
[
10.783,
0.9403,
-3.9998
],
[
9.443,
0.9803,
-4.0559
],
[
4.771,
0.4054,
-0.6064
],
[
10.7316,
2.3349,
-1.9021
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.099499999999999,
0,
0
],
[
0,
6.205500000000001,
0
],
[
0,
0,
6.3831999999999995
]
] | {
"object": {
"SMILES": "COCCCC1=NC2=C([CH][C@H](F)C=C2)C(=O)[N]1",
"gap": 3.3497214996550007
},
"node": null
} |
[
[
-0.4739,
0.246,
0.5998
],
[
0.8022,
-0.2091,
-0.0116
],
[
-3.4594,
-4.4568,
-4.0338
],
[
-2.8526,
-4.1575,
-2.8751
],
[
-2.9653,
-2.1377,
-4.8839
],
[
-0.422,
-1.1221,
-0.0803
],
[
-3.4521,
-3.5157,
-5.2022... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3378,
0,
0
],
[
0,
6.4244,
0
],
[
0,
0,
7.6604
]
] | {
"object": {
"SMILES": "O=C1[N]C(C2CC2)=NC2=C[CH][C@@H](F)C=C12",
"gap": 3.379654023210001
},
"node": null
} |
[
[
2.4736,
3.8943,
-0.8227
],
[
1.6548,
2.654,
-1.297
],
[
1.8371,
4.3713,
0.5217
],
[
-5.4536,
-0.0718,
-0.8024
],
[
-5.9725,
1.1944,
-1.3847
],
[
-4.9912,
1.2586,
-0.2135
],
[
0.3762,
2.7983,
-0.5176
],
... | [
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
] | [
[
10.5346,
0,
0
],
[
0,
6.1404000000000005,
0
],
[
0,
0,
4.38
]
] | {
"object": {
"SMILES": "O=C1N=C(C2CC2)[N][C]2SC3=C(CCC3)[C@@H]21",
"gap": 3.738844305869999
},
"node": null
} |
[
[
3.9107,
-3.7493,
0.5141
],
[
-3.2372,
0.5479,
2.2292
],
[
-4.572,
0.619,
2.3265
],
[
1.1562,
-2.8963,
1.0236
],
[
0.2933,
-1.6388,
1.2488
],
[
-3.5811,
-1.653,
1.0881
],
[
-2.5707,
-0.6543,
1.6253
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.5487,
0,
0
],
[
0,
5.8798,
0
],
[
0,
0,
3.9716
]
] | {
"object": {
"SMILES": "C/N=C(/O)CC/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 3.404144269755
},
"node": null
} |
[
[
0.8303,
-0.4689,
1.0919
],
[
4.7438,
1.3362,
-0.5129
],
[
5.8856,
0.7501,
-0.1275
],
[
0.6646,
1.8647,
-0.836
],
[
1.7535,
2.0333,
-1.9196
],
[
4.7468,
2.1905,
-1.7504
],
[
1.2626,
1.8173,
0.5621
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1057,
0,
0
],
[
0,
5.7913,
0
],
[
0,
0,
4.7812
]
] | {
"object": {
"SMILES": "C/N=C(/O)CC/N=C(/O)[C@@H]1C=CC(=O)N=N1",
"gap": 3.338836945635
},
"node": null
} |
[
[
0.5787,
-4.6472,
2.6182
],
[
1.1367,
-3.3951,
2.8933
],
[
0.8881,
-5.2914,
1.4195
],
[
1.9917,
-2.7903,
1.9784
],
[
1.7457,
-4.685,
0.5033
],
[
3.1922,
-2.8205,
-0.2433
],
[
3.6665,
-1.558,
-0.2566
],
[... | [
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
] | [
[
6.431,
0,
0
],
[
0,
11.7949,
0
],
[
0,
0,
6.353999999999999
]
] | {
"object": {
"SMILES": "OC(/C=C/c1ccccc1)=N/C[C@@H]1CCNN1",
"gap": 3.57013371856
},
"node": null
} |
[
[
0.0596,
-0.2255,
-2.4083
],
[
1.3744,
-0.6299,
-3.0875
],
[
2.5804,
0.2549,
-2.726
],
[
5.8622,
4.166,
2.4794
],
[
5.0979,
4.7042,
3.4409
],
[
6.4459,
1.3689,
-0.6567
],
[
3.0026,
0.1445,
-1.2579
],
[
... | [
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,
1,
1
] | [
[
8.178700000000001,
0,
0
],
[
0,
7.1144,
0
],
[
0,
0,
8.661200000000001
]
] | {
"object": {
"SMILES": "CCCCOCC/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.699406198135001
},
"node": null
} |
[
[
0.1612,
0.7637,
-2.1946
],
[
3.6354,
0.1049,
4.0485
],
[
4.4472,
0.0222,
2.9198
],
[
3.4856,
1.3437,
4.6747
],
[
2.5643,
1.4489,
-1.5171
],
[
4.8606,
2.3672,
3.1688
],
[
5.975,
1.1753,
1.2446
],
[
1... | [
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
] | [
[
7.1591000000000005,
0,
0
],
[
0,
4.4974,
0
],
[
0,
0,
9.3723
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](C(=O)OCc2cccnc2)NN1",
"gap": 5.259960730165001
},
"node": null
} |
[
[
1.0159,
0.4236,
-0.2896
],
[
2.6588,
-3.1357,
-2.3731
],
[
2.8886,
-3.4599,
-3.6503
],
[
3.2934,
-1.287,
2.7246
],
[
2.8566,
-1.3262,
4.0102
],
[
2.0268,
-0.8674,
-3.2036
],
[
3.2113,
0.557,
0.8446
],
[... | [
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
] | [
[
3.8476999999999997,
0,
0
],
[
0,
6.076700000000001,
0
],
[
0,
0,
10.7092
]
] | {
"object": {
"SMILES": "CN(Cc1ccoc1)C(=O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.500763087269999
},
"node": null
} |
[
[
1.1863,
0.0367,
-0.9855
],
[
3.7801,
1.8273,
1.0824
],
[
4.3605,
0.6338,
1.8522
],
[
7.2878,
-3.5022,
-0.0793
],
[
8.5139,
-4.0345,
0.0306
],
[
2.3995,
1.4957,
0.5096
],
[
8.118,
-1.6395,
1.3611
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.331,
0,
0
],
[
0,
7.6597,
0
],
[
0,
0,
4.4037
]
] | {
"object": {
"SMILES": "CN1CCC[C@@H](/N=C(/O)[C@@H]2C=CC(=O)N=C2)C1",
"gap": 3.5919028266
},
"node": null
} |
[
[
2.6363,
-1.791,
-7.1558
],
[
6.2426,
1.3221,
-2.386
],
[
5.2202,
0.3611,
-3.0136
],
[
3.0515,
-1.7799,
-5.8784
],
[
1.5753,
-2.7241,
-7.5284
],
[
6.6186,
0.8495,
-0.9788
],
[
3.0313,
-0.9125,
-2.601
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2048000000000005,
0,
0
],
[
0,
7.4378,
0
],
[
0,
0,
8.5298
]
] | {
"object": {
"SMILES": "O=C1N=CC=C[C@@H]1/C(O)=N\\C[C@@H]1CCCOC1",
"gap": 3.442240208825
},
"node": null
} |
[
[
0.59,
0.0988,
-0.7067
],
[
2.9485,
1.1796,
-0.7114
],
[
6.7172,
0.2391,
-3.1393
],
[
2.097,
-0.101,
-0.6084
],
[
7.2192,
0.6998,
-1.8722
],
[
4.2996,
0.6762,
-1.2717
],
[
6.5564,
0.6752,
-0.5284
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.899700000000001,
0,
0
],
[
0,
3.2379,
0
],
[
0,
0,
4.6329
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/N=C(/O)c2cnsn2)NN1",
"gap": 4.149736220125
},
"node": null
} |
[
[
1.0699,
-0.4818,
-2.4089
],
[
1.8012,
0.0871,
-1.3635
],
[
1.6217,
-1.5257,
-3.1533
],
[
3.08,
-0.3842,
-1.0655
],
[
2.8998,
-1.9965,
-2.8506
],
[
3.1057,
-5.2416,
1.949
],
[
5.0157,
-1.9683,
-1.4715
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.850499999999999,
0,
0
],
[
0,
8.119299999999999,
0
],
[
0,
0,
7.9746999999999995
]
] | {
"object": {
"SMILES": "O/C(=N/OCc1ccccc1)[C@@H]1CNNN1",
"gap": 5.945687633425
},
"node": null
} |
[
[
2.8745,
-0.903,
-0.6764
],
[
3.6756,
-2.0465,
3.8595
],
[
2.577,
-1.6364,
4.6126
],
[
4.2143,
-1.2192,
2.8764
],
[
2.5568,
0.4671,
3.3773
],
[
0.8983,
0.0771,
5.1416
],
[
2.5256,
0.4796,
-0.106
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2074,
0,
0
],
[
0,
6.4879,
0
],
[
0,
0,
7.7918
]
] | {
"object": {
"SMILES": "C[C@H](NC(=N)O)/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.015058264715
},
"node": null
} |
[
[
7.2526,
3.6945,
-1.2038
],
[
8.3198,
2.6297,
-1.0054
],
[
6.9819,
0.017,
5.445
],
[
7.1709,
0.1918,
4.1238
],
[
6.652,
-1.3174,
5.9194
],
[
6.772,
-0.5221,
0.2399
],
[
7.1167,
-0.9902,
3.1913
],
[
7... | [
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
] | [
[
4.3260000000000005,
0,
0
],
[
0,
8.288699999999999,
0
],
[
0,
0,
9.022
]
] | {
"object": {
"SMILES": "CCOC(=O)C/N=C(/O)[C@H]1C=CC=NC1=S",
"gap": 3.0694442336400005
},
"node": null
} |
[
[
2.8836,
3.6568,
2.0186
],
[
7.7891,
-4.1503,
-0.4436
],
[
3.7207,
2.6407,
1.243
],
[
5.4469,
-0.7204,
-0.5813
],
[
9.0024,
-0.9894,
-2.9626
],
[
8.6245,
-2.046,
-2.1342
],
[
4.7324,
0.3876,
-0.295
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.990200000000001,
0,
0
],
[
0,
9.4105,
0
],
[
0,
0,
7.107900000000001
]
] | {
"object": {
"SMILES": "CC/N=C(O)\\C=C\\c1cc(Cl)ccc1OC",
"gap": 4.190553297699999
},
"node": null
} |
[
[
-0.7305,
-1.8084,
1.9128
],
[
-1.2069,
-2.5368,
0.8191
],
[
0.1982,
-0.7838,
1.7467
],
[
0.2015,
-1.1831,
-0.6408
],
[
4.4624,
-0.4444,
-2.8776
],
[
5.1432,
-2.2225,
-1.3844
],
[
-0.7267,
-2.1978,
-0.4391
... | [
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
] | [
[
8.1609,
0,
0
],
[
0,
5.6185,
0
],
[
0,
0,
6.7636
]
] | {
"object": {
"SMILES": "O/C(=N/c1cccc(F)c1)NC1CNNC1",
"gap": 5.654525813389999
},
"node": null
} |
[
[
0.8283,
-0.1454,
-0.8295
],
[
7.3225,
2.9977,
-0.7884
],
[
6.4961,
2.7748,
0.3101
],
[
0.3517,
-1.3788,
-1.0018
],
[
5.9138,
1.7889,
-2.0938
],
[
1.9167,
-0.0185,
0.2213
],
[
5.0716,
1.566,
-0.9951
],
[... | [
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
] | [
[
8.7025,
0,
0
],
[
0,
7.0784,
0
],
[
0,
0,
4.4168
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cnccn2)N[C@H]2C=CS[C@@H]12",
"gap": 4.50076308727
},
"node": null
} |
[
[
5.166,
2.1983,
-1.2174
],
[
8.4117,
-6.1447,
-1.1955
],
[
8.7645,
-5.0124,
-2.0293
],
[
2.568,
0.051,
0.5504
],
[
3.1916,
1.1661,
0.0004
],
[
7.465,
-6.0266,
-0.2427
],
[
8.1179,
-3.8164,
-1.947
],
[
... | [
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
] | [
[
7.9507,
0,
0
],
[
0,
10.079,
0
],
[
0,
0,
3.8019999999999996
]
] | {
"object": {
"SMILES": "Cc1cccc(C2=NC3=C[CH]C=C[C@@H]3C(=O)[N]2)n1",
"gap": 3.49394184042
},
"node": null
} |
[
[
1.4467,
2.7676,
-2.8911
],
[
1.3733,
4.1029,
-2.1327
],
[
-4.2975,
1.1531,
3.7158
],
[
1.4765,
1.5568,
-1.9412
],
[
0.2036,
4.1334,
-1.1357
],
[
-4.2291,
1.4039,
2.3474
],
[
-3.088,
1.1785,
4.4061
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6534,
0,
0
],
[
0,
5.8383,
0
],
[
0,
0,
9.0307
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2ncccn2)N[C@@H]2CCCC[C@@H]12",
"gap": 4.742944414215
},
"node": null
} |
[
[
1.3345,
0.9382,
-2.754
],
[
3.4836,
1.7693,
-1.7077
],
[
8.3083,
-0.7583,
-6.6762
],
[
8.3561,
0.4478,
-5.874
],
[
7.636,
-1.8438,
-6.242
],
[
7.6748,
0.572,
-4.7007
],
[
2.9788,
-0.7376,
-1.8493
],
[
... | [
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
] | [
[
8.1379,
0,
0
],
[
0,
6.200799999999999,
0
],
[
0,
0,
6.9529
]
] | {
"object": {
"SMILES": "CC(C)CCC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1",
"gap": 3.5946239651050003
},
"node": null
} |
[
[
-0.3585,
1.5037,
3.4361
],
[
-0.0362,
2.3802,
4.3984
],
[
0.2708,
-4.8915,
4.7834
],
[
-0.7007,
-5.0049,
3.6139
],
[
0.6437,
-0.2607,
4.9024
],
[
0.0962,
-2.5356,
1.9798
],
[
1.8178,
-3.7811,
3.4307
],
... | [
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
] | [
[
3.9219,
0,
0
],
[
0,
9.4006,
0
],
[
0,
0,
5.386
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](/C(O)=N\\C[C@H]2COCCO2)C=N1",
"gap": 4.361985023515
},
"node": null
} |
[
[
0.5309,
0.6404,
-1.5805
],
[
7.7458,
4.6002,
-0.3427
],
[
8.3437,
3.4276,
-0.8125
],
[
6.5668,
4.4885,
0.3836
],
[
2.2668,
1.1354,
0.2575
],
[
1.6668,
0.0696,
-0.7327
],
[
3.7127,
1.3632,
-0.2451
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5512,
0,
0
],
[
0,
6.6450000000000005,
0
],
[
0,
0,
3.5659
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/C(O)=N\\c2ncccc2O)NN1",
"gap": 4.99056801817
},
"node": null
} |
[
[
0.865,
0.434,
0.6301
],
[
0.5255,
-4.4605,
1.2542
],
[
3.9675,
1.6527,
-1.2032
],
[
2.6869,
1.6551,
-0.643
],
[
4.7426,
0.508,
-1.1119
],
[
2.8654,
-3.4432,
1.5651
],
[
2.232,
0.4974,
-0.0092
],
[
1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.786,
0,
0
],
[
0,
8.645,
0
],
[
0,
0,
4.4391
]
] | {
"object": {
"SMILES": "Cc1cccc(/N=C(/O)[C@@H]2C[C@@H](C)NN2)n1",
"gap": 5.123903804915
},
"node": null
} |
[
[
4.6985,
-2.2785,
-0.8748
],
[
-3.2484,
-0.6749,
-1.2411
],
[
4.7786,
1.5369,
-0.9058
],
[
5.1465,
0.2075,
-1.1244
],
[
3.5857,
1.7783,
-0.2324
],
[
-1.2794,
-0.4871,
0.4075
],
[
4.3353,
-0.8309,
-0.6738
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.967600000000001,
0,
0
],
[
0,
5.796799999999999,
0
],
[
0,
0,
3.5076
]
] | {
"object": {
"SMILES": "Cc1cccnc1/N=C(/O)[C@@H]1C[C@@H](C)NN1",
"gap": 5.064038757805
},
"node": null
} |
[
[
3.0076,
2.3742,
-4.4285
],
[
5.5964,
-6.8838,
-0.6942
],
[
5.8619,
-6.1583,
-1.8566
],
[
5.7259,
-6.2618,
0.5492
],
[
6.2518,
-4.8206,
-1.7729
],
[
6.1164,
-4.9245,
0.6263
],
[
6.7653,
-2.7207,
-0.444
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2642,
0,
0
],
[
0,
11.4477,
0
],
[
0,
0,
7.0047999999999995
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/C(O)=N\\CCc2ccccc2)NN1",
"gap": 5.99738926502
},
"node": null
} |
[
[
0.4068,
-0.9881,
-1.5939
],
[
4.3744,
5.9145,
-0.3686
],
[
5.5594,
5.2252,
-0.6422
],
[
3.3475,
5.2596,
0.3123
],
[
5.7174,
3.9006,
-0.2424
],
[
3.4941,
3.9289,
0.7063
],
[
1.748,
0.6779,
-0.1645
],
[
... | [
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
] | [
[
7.195499999999999,
0,
0
],
[
0,
9.0351,
0
],
[
0,
0,
3.7718
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/C(O)=N\\c2ccccc2)NN1",
"gap": 5.537516857675
},
"node": null
} |
[
[
-0.6909,
0.3819,
-2.1612
],
[
0.2366,
-0.8004,
-1.8399
],
[
4.5296,
-2.153,
2.7955
],
[
5.6223,
-2.7501,
3.2935
],
[
-0.357,
1.5781,
-1.268
],
[
1.2269,
-2.2031,
0.0673
],
[
4.0972,
-4.2832,
1.5652
],
[... | [
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
] | [
[
8.7364,
0,
0
],
[
0,
7.2621,
0
],
[
0,
0,
7.2204
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](/C(O)=N\\C[C@@H]2CCCOC2)C=N1",
"gap": 4.193274436205
},
"node": null
} |
[
[
2.7252,
-4.0672,
-0.7592
],
[
3.9409,
4.2801,
0.9648
],
[
5.0688,
4.8207,
-1.0956
],
[
4.161,
5.5719,
1.4353
],
[
5.3003,
6.1206,
-0.6404
],
[
3.4594,
-1.798,
0.263
],
[
4.1527,
2.4694,
-0.8021
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7106,
0,
0
],
[
0,
12.4225,
0
],
[
0,
0,
4.6182
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/N=C(/O)Cc2ccc(F)cc2)NN1",
"gap": 5.270845284185
},
"node": null
} |
[
[
1.0829,
-0.159,
-0.0464
],
[
3.271,
-1.4366,
-0.308
],
[
2.9461,
5.665,
-1.8869
],
[
2.6741,
4.6381,
-1.0673
],
[
3.9498,
4.0629,
-3.5516
],
[
2.6264,
-0.0721,
-0.0567
],
[
3.4874,
5.4575,
-3.2708
],
[
... | [
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
] | [
[
4.0207,
0,
0
],
[
0,
8.8407,
0
],
[
0,
0,
5.4059
]
] | {
"object": {
"SMILES": "CC(C)C1=NC2=C[CH][C@@H](F)C=C2C(=O)[N]1",
"gap": 3.36332719218
},
"node": null
} |
[
[
12.5074,
-1.3779,
0.0607
],
[
11.6934,
-2.2338,
-0.7273
],
[
5.5934,
-2.536,
0.0416
],
[
11.6522,
-0.7221,
0.9061
],
[
4.6547,
-3.2441,
-0.642
],
[
6.885,
-2.5941,
-0.5814
],
[
10.3975,
-2.0408,
-0.3052
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
9.9579,
0,
0
],
[
0,
5.1076999999999995,
0
],
[
0,
0,
4.577
]
] | {
"object": {
"SMILES": "O=C1[N]C(c2ccco2)=NC2=C[CH]S[C@H]12",
"gap": 3.5864605495900004
},
"node": null
} |
[
[
7.2205,
11.3644,
2.262
],
[
8.772,
11.508,
0.1469
],
[
9.2544,
10.4971,
-0.722
],
[
7.8515,
4.5633,
0.1189
],
[
8.1652,
3.4705,
-0.6269
],
[
7.9957,
10.8765,
1.0898
],
[
8.212,
5.7925,
-0.5298
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4785,
0,
0
],
[
0,
10.129100000000001,
0
],
[
0,
0,
6.3437
]
] | {
"object": {
"SMILES": "Cc1ccc(C2=NC3=C[CH]S[C@@H]3C(=O)[N]2)o1",
"gap": 3.4259133777950006
},
"node": null
} |
[
[
-3.0814,
-6.3518,
11.0234
],
[
-3.4463,
-6.6072,
9.5533
],
[
-2.235,
-5.0785,
11.1731
],
[
-2.187,
-6.7052,
8.6809
],
[
-0.982,
-5.1172,
10.2824
],
[
-4.1818,
-1.6043,
7.9956
],
[
-4.3022,
-0.6728,
7.0118
... | [
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
] | [
[
4.8217,
0,
0
],
[
0,
7.6277,
0
],
[
0,
0,
7.485199999999999
]
] | {
"object": {
"SMILES": "O=C1[N]C(C2CCCCC2)=NC2=C[CH]S[C@H]12",
"gap": 3.77149796793
},
"node": null
} |
[
[
1.3026,
-0.2257,
0.668
],
[
0.5379,
-1.2363,
0.2458
],
[
6.5487,
1.8824,
0.0639
],
[
2.6204,
-0.0686,
-0.0553
],
[
2.8945,
-1.4136,
-0.7603
],
[
4.9176,
1.6571,
-1.2494
],
[
3.704,
1.0763,
-1.9496
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.785,
0,
0
],
[
0,
7.036099999999999,
0
],
[
0,
0,
4.1787
]
] | {
"object": {
"SMILES": "OC1=N[C@H](C2=N[CH]N[N]2)N[C@H]2C=CS[C@@H]12",
"gap": 5.45860384103
},
"node": null
} |
[
[
5.631,
-2.3513,
-5.0793
],
[
6.241,
-2.3202,
-3.7645
],
[
1.4414,
-0.5097,
0.224
],
[
0.6971,
-0.4355,
1.5659
],
[
4.2916,
-2.4317,
-5.2115
],
[
5.5052,
-2.2895,
-2.6186
],
[
1.2026,
-1.8518,
-0.499
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7057,
0,
0
],
[
0,
5.364800000000001,
0
],
[
0,
0,
10.0387
]
] | {
"object": {
"SMILES": "O=C1[N]C(CCCCCl)=NC2=C[CH]C=C[C@H]12",
"gap": 3.632719904175001
},
"node": null
} |
[
[
13.8181,
-3.0384,
-4.1142
],
[
6.6768,
3.2594,
-3.7089
],
[
8.8358,
4.0998,
-0.0936
],
[
12.7202,
-2.2022,
-3.4511
],
[
7.0003,
2.6874,
-2.3167
],
[
12.0989,
-1.1757,
-4.4239
],
[
9.2218,
3.0944,
-1.1364
... | [
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
] | [
[
9.0412,
0,
0
],
[
0,
8.7911,
0
],
[
0,
0,
6.1963
]
] | {
"object": {
"SMILES": "CCCC1=NC(=O)[C@@H]2[C]([N]1)SC(C)=C2CC",
"gap": 3.8640166771
},
"node": null
} |
[
[
1.2914,
-0.2446,
-2.5993
],
[
9.8212,
-0.6816,
3.4334
],
[
3.9426,
1.9622,
-0.9962
],
[
2.9154,
1.5568,
-1.839
],
[
4.4893,
1.058,
-0.0824
],
[
7.9844,
-1.2921,
1.7064
],
[
2.4271,
0.2448,
-1.736
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9816,
0,
0
],
[
0,
5.3611,
0
],
[
0,
0,
8.062899999999999
]
] | {
"object": {
"SMILES": "Cc1cccc(/C(O)=N\\[C@@H]2C[C@@H](C)NN2)n1",
"gap": 4.60416635046
},
"node": null
} |
[
[
9.3908,
-0.7064,
-1.5906
],
[
4.0363,
5.0681,
-0.167
],
[
3.8125,
6.1443,
0.5971
],
[
7.5629,
0.9693,
-0.8275
],
[
4.1287,
3.7529,
1.9523
],
[
8.1867,
-0.2441,
-0.837
],
[
4.1624,
3.71,
0.4423
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.890599999999999,
0,
0
],
[
0,
8.858699999999999,
0
],
[
0,
0,
5.0021
]
] | {
"object": {
"SMILES": "Cc1c/c(=N\\C(=O)[C@@H]2C=CC(=O)N=C2)[nH][nH]1",
"gap": 4.5715126884
},
"node": null
} |
[
[
1.0248,
-0.3221,
-4.0428
],
[
9.3951,
3.2037,
0.065
],
[
8.1287,
2.8144,
0.5132
],
[
9.6447,
3.3574,
-1.2966
],
[
2.3726,
-0.1283,
-1.8314
],
[
7.3389,
2.7227,
-1.7728
],
[
5.7272,
2.1073,
0.0695
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1773,
0,
0
],
[
0,
4.8575,
0
],
[
0,
0,
6.7127
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](/N=C(/O)Cc2cccc(F)c2)NN1",
"gap": 5.575612796745
},
"node": null
} |
[
[
0.9677,
-1.1493,
0.0335
],
[
6.2021,
4.5532,
-0.8692
],
[
5.6422,
5.5412,
-1.5821
],
[
2.9259,
0.4271,
-0.6116
],
[
2.3656,
-0.623,
0.0579
],
[
6.3956,
3.2285,
-1.5176
],
[
4.3287,
0.452,
-0.2825
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9177,
0,
0
],
[
0,
8.7795,
0
],
[
0,
0,
4.8773
]
] | {
"object": {
"SMILES": "Cc1c/c(=N\\C(=O)[C@@H]2C=CC(=O)N=N2)[nH][nH]1",
"gap": 3.62999876567
},
"node": null
} |
[
[
-1.2481,
-1.0382,
1.4978
],
[
-1.1221,
-1.196,
0.1728
],
[
-0.1114,
-0.521,
2.2528
],
[
2.0823,
-0.6309,
-2.8203
],
[
2.3858,
-3.0819,
-2.6302
],
[
3.5734,
-0.3042,
-2.685
],
[
3.9045,
-3.0237,
-2.4566
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7879000000000005,
0,
0
],
[
0,
4.8354,
0
],
[
0,
0,
7.2235
]
] | {
"object": {
"SMILES": "O=C1N=CC=C[C@@H]1C(=O)N1CCSCC1",
"gap": 3.54836461052
},
"node": null
} |
[
[
-1.9084,
-0.0843,
0.0879
],
[
-0.8855,
-0.5258,
-0.664
],
[
4.5627,
-1.6735,
-0.4518
],
[
-2.2159,
-0.805,
1.3187
],
[
4.9347,
-1.7765,
0.873
],
[
2.3329,
-0.8172,
-1.5725
],
[
3.2663,
-1.106,
-0.4245
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.693100000000001,
0,
0
],
[
0,
4.7883,
0
],
[
0,
0,
5.0258
]
] | {
"object": {
"SMILES": "O=C1N=CC=C[C@@H]1/C(O)=N\\Cc1cc[nH]n1",
"gap": 3.90755489318
},
"node": null
} |
[
[
2.3869,
-0.111,
-1.3993
],
[
2.7503,
0.9669,
-2.1097
],
[
1.1133,
-4.7504,
1.2557
],
[
1.4222,
-5.4522,
0.1072
],
[
0.921,
1.421,
-0.0816
],
[
0.6838,
-2.186,
1.6778
],
[
1.4528,
0.0134,
-0.2343
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6381,
0,
0
],
[
0,
9.8006,
0
],
[
0,
0,
5.6129999999999995
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](/C(O)=N\\Cc2cc[nH]n2)C=N1",
"gap": 4.61505090448
},
"node": null
} |
[
[
-2.1102,
0.0046,
0.3529
],
[
-0.996,
-0.364,
-0.3017
],
[
2.0325,
0.5887,
-3.557
],
[
-2.5791,
-0.8376,
1.4477
],
[
1.8078,
1.8401,
-4.0365
],
[
2.1463,
-0.4338,
-1.1304
],
[
1.6536,
1.9904,
-1.8593
],
... | [
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
] | [
[
6.5477,
0,
0
],
[
0,
6.54,
0
],
[
0,
0,
7.164
]
] | {
"object": {
"SMILES": "O=C1N=CC=C[C@@H]1/C(O)=N\\Cc1ccoc1",
"gap": 3.39598085424
},
"node": null
} |
[
[
3.054,
-2.94,
1.727
],
[
3.78,
-1.9186,
1.2153
],
[
-2.4423,
-4.4808,
1.0078
],
[
2.2969,
-1.3591,
-0.4668
],
[
-1.7982,
-3.3615,
0.2333
],
[
1.3782,
-2.4472,
-0.0739
],
[
-3.1028,
-3.9853,
-0.2389
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.904,
0,
0
],
[
0,
4.7079,
0
],
[
0,
0,
3.9032
]
] | {
"object": {
"SMILES": "O=C1C=CN=C/C1=N/C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]",
"gap": 3.1211458652350004
},
"node": null
} |
[
[
1.6625,
-0.6657,
0.509
],
[
6.8312,
3.734,
0.7544
],
[
3.7563,
-1.2281,
-3.474
],
[
5.9883,
3.0067,
-0.0007
],
[
3.0326,
-1.4437,
-2.138
],
[
6.9401,
3.4373,
2.1838
],
[
4.7371,
-0.1016,
-3.125
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8208,
0,
0
],
[
0,
6.6691,
0
],
[
0,
0,
7.0489
]
] | {
"object": {
"SMILES": "C[C@H](/N=C(/O)[C@H]1C=CC=NC1=O)[C@@H]1CCCO1",
"gap": 3.8640166771
},
"node": null
} |
[
[
0.8685,
2.0332,
-2.1128
],
[
1.3044,
1.1358,
-1.1354
],
[
-0.4909,
2.1654,
-2.4365
],
[
0.3929,
0.3288,
-0.4338
],
[
-6.4902,
-2.295,
1.6578
],
[
-7.0791,
-3.2044,
0.566
],
[
-4.6168,
-1.1095,
0.4003
],
... | [
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
] | [
[
11.0431,
0,
0
],
[
0,
6.8203,
0
],
[
0,
0,
5.5948
]
] | {
"object": {
"SMILES": "c1ccc2o/c(=N\\C[C@@H]3CCNN3)[nH]c2c1",
"gap": 5.047711926775
},
"node": null
} |
[
[
-0.029,
2.0316,
0.0824
],
[
-4.6235,
-2.3348,
2.5343
],
[
-0.4881,
2.3966,
-1.3573
],
[
-5.5014,
-3.188,
3.1279
],
[
-1.3792,
0.8162,
1.9409
],
[
-2.458,
-0.721,
5.6251
],
[
-0.9901,
0.8898,
0.4701
],
[... | [
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
] | [
[
7.2656,
0,
0
],
[
0,
7.2652,
0
],
[
0,
0,
8.6581
]
] | {
"object": {
"SMILES": "C1=N[C](NC[C@@H]2CCNN2)c2ccsc2[N]1",
"gap": 4.9960102951800005
},
"node": null
} |
[
[
0.1447,
2.7385,
0.5503
],
[
0.0075,
1.4732,
1.1262
],
[
1.1843,
2.9818,
-0.3399
],
[
0.9065,
0.4575,
0.8093
],
[
5.1023,
-1.6273,
-1.9498
],
[
5.0762,
-2.0471,
-3.4281
],
[
3.7568,
-2.219,
-1.4385
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.869,
0,
0
],
[
0,
8.0218,
0
],
[
0,
0,
5.8453
]
] | {
"object": {
"SMILES": "O=C(Oc1ccccc1[N+](=O)[O-])[C@@H]1CCNN1",
"gap": 3.45040362434
},
"node": null
} |
[
[
3.3777,
-4.0614,
0.0837
],
[
4.3059,
-3.0653,
0.7837
],
[
9.8625,
1.6801,
1.8986
],
[
8.9443,
1.8598,
0.6783
],
[
10.042,
0.1939,
2.2377
],
[
6.3855,
-0.7299,
1.6387
],
[
7.5328,
-0.0197,
1.6719
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1786,
0,
0
],
[
0,
7.7949,
0
],
[
0,
0,
3.8576
]
] | {
"object": {
"SMILES": "CC/N=C(/O)[C@@H]1C=C2C(=O)CCCC2=NC1=O",
"gap": 3.616393073145
},
"node": null
} |
[
[
2.5934,
-1.2178,
-0.5205
],
[
2.0647,
2.8909,
-0.22
],
[
4.5499,
1.2691,
-3.3141
],
[
3.9158,
0.4265,
-2.4013
],
[
1.9591,
4.1777,
0.1666
],
[
3.5605,
3.1856,
-2.2195
],
[
2.9196,
2.3597,
-1.2839
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.315099999999999,
0,
0
],
[
0,
7.842099999999999,
0
],
[
0,
0,
6.2883000000000004
]
] | {
"object": {
"SMILES": "COc1ccc(Cl)cc1/C=C/C(=N)O",
"gap": 4.266745175840001
},
"node": null
} |
[
[
-1.8169,
-0.6475,
0.209
],
[
3.5853,
0.2035,
-1.8084
],
[
-1.6906,
0.8921,
-0.0504
],
[
4.7176,
0.5549,
-2.4287
],
[
-0.0831,
0.2453,
1.6095
],
[
2.3807,
1.1116,
-3.8001
],
[
0.6174,
-0.9413,
-0.3338
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.356300000000001,
0,
0
],
[
0,
4.3891,
0
],
[
0,
0,
6.8233999999999995
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H](C(=O)N2C[C@@H]3CC[C@H]2C3)C=N1",
"gap": 4.791924907305
},
"node": null
} |
[
[
1.8725,
-0.975,
-0.8378
],
[
1.826,
2.2216,
-2.3129
],
[
6.3799,
-1.956,
0.2367
],
[
7.6884,
-1.9625,
0.5264
],
[
6.5452,
0.5419,
0.2029
],
[
2.7225,
0.1921,
-0.3007
],
[
5.6287,
-0.6645,
0.0902
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6829,
0,
0
],
[
0,
6.1049,
0
],
[
0,
0,
5.3383
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 3.72795975185
},
"node": null
} |
[
[
-1.2604,
-1.3137,
-1.1937
],
[
-0.6833,
-2.3629,
-0.3856
],
[
-0.8225,
-0.0369,
-1.0643
],
[
0.2961,
-2.1146,
0.5269
],
[
0.7281,
1.5442,
0.0175
],
[
1.5847,
3.1697,
1.7698
],
[
0.2266,
0.2911,
-0.12
],
... | [
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
] | [
[
5.9337,
0,
0
],
[
0,
8.979700000000001,
0
],
[
0,
0,
4.7318999999999996
]
] | {
"object": {
"SMILES": "N=C(O)C[C@@H]1[CH]c2ccccc2[N]C1=O",
"gap": 3.0884922031749995
},
"node": null
} |
[
[
1.4081,
-3.2912,
-2.2142
],
[
1.347,
-0.9254,
-0.4317
],
[
12.1244,
-3.2245,
-2.0457
],
[
3.929,
-3.1741,
-2.1163
],
[
12.3005,
-1.1142,
-0.4923
],
[
5.1245,
-2.6111,
-1.688
],
[
6.3287,
-0.839,
-0.351
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.6341,
0,
0
],
[
0,
4.7692,
0
],
[
0,
0,
3.8135000000000003
]
] | {
"object": {
"SMILES": "Cc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)o1",
"gap": 4.038169541419999
},
"node": null
} |
[
[
2.097,
0.3804,
-0.9095
],
[
1.5311,
-0.8701,
-0.6556
],
[
1.3883,
1.5486,
-0.6328
],
[
-0.3385,
-4.7144,
0.2187
],
[
0.2778,
-3.5434,
-0.0299
],
[
-0.4808,
0.2091,
0.156
],
[
-0.3347,
-7.2413,
0.3032
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7048,
0,
0
],
[
0,
11.07,
0
],
[
0,
0,
1.9817
]
] | {
"object": {
"SMILES": "O=C(/C=C/c1csnn1)c1cccc(F)c1",
"gap": 4.31572566893
},
"node": null
} |
[
[
2.0147,
-2.9472,
-1.8966
],
[
8.0803,
-3.468,
1.1521
],
[
6.7754,
-3.0297,
0.9819
],
[
8.8947,
-3.0132,
2.2108
],
[
4.8458,
-1.5247,
1.8546
],
[
2.6073,
-0.8322,
1.468
],
[
7.8471,
-0.743,
4.7871
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9132,
0,
0
],
[
0,
4.4758,
0
],
[
0,
0,
8.4261
]
] | {
"object": {
"SMILES": "COC(=O)/C(C#N)=C\\c1cccc2c1OCO2",
"gap": 3.6136719346400006
},
"node": null
} |
[
[
-2.5008,
2.8056,
0.2349
],
[
-2.109,
1.4924,
0.5136
],
[
-1.5616,
3.728,
-0.2278
],
[
-0.7853,
1.1084,
0.3303
],
[
-0.2332,
3.3436,
-0.4109
],
[
3.8917,
2.0256,
-0.9389
],
[
2.6335,
2.4713,
-0.7647
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.816600000000001,
0,
0
],
[
0,
4.7076,
0
],
[
0,
0,
2.9679
]
] | {
"object": {
"SMILES": "O=C(/C=C/c1csnn1)c1ccccc1",
"gap": 4.3973598240800005
},
"node": null
} |
[
[
0.764,
-5.9803,
0.0046
],
[
0.306,
-4.8275,
-0.6335
],
[
0.3642,
-6.2129,
1.3203
],
[
-0.8684,
-4.2864,
1.3751
],
[
-1.0308,
-2.6513,
-0.5812
],
[
-5.0919,
-5.6708,
-0.4681
],
[
-4.3912,
-5.8278,
-2.7817
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6681,
0,
0
],
[
0,
5.8069999999999995,
0
],
[
0,
0,
5.5216
]
] | {
"object": {
"SMILES": "O/C(=N/Cc1cccnc1)NC1CNNC1",
"gap": 5.3279891927900005
},
"node": null
} |
[
[
3.423,
-5.5526,
2.1848
],
[
4.5569,
-4.8217,
2.55
],
[
2.2743,
-4.8757,
1.7649
],
[
4.542,
-3.4265,
2.4946
],
[
2.2642,
-3.4801,
1.7151
],
[
3.3876,
-1.2239,
1.9793
],
[
3.6634,
-0.6856,
0.5533
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6547,
0,
0
],
[
0,
7.0383,
0
],
[
0,
0,
6.6317
]
] | {
"object": {
"SMILES": "O/C(=N/CCc1ccccc1)NC1CNNC1",
"gap": 5.42595017897
},
"node": null
} |
[
[
3.7527,
-0.1079,
-5.1003
],
[
4.8211,
-1.0774,
-3.1116
],
[
-3.0016,
-1.7683,
-3.1308
],
[
-3.935,
-1.8839,
-4.0861
],
[
2.1958,
-1.3351,
-1.8133
],
[
0.7298,
-1.5864,
-1.4372
],
[
-1.3462,
-1.4471,
-4.9763... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.511800000000001,
0,
0
],
[
0,
4.7157,
0
],
[
0,
0,
6.032
]
] | {
"object": {
"SMILES": "CN(C)C(=O)CC/N=C(/O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.704848475145001
},
"node": null
} |
[
[
1.8251,
1.6116,
-0.1613
],
[
2.1084,
0.1051,
-0.1851
],
[
5.121,
-4.851,
4.0943
],
[
5.7988,
-5.7801,
4.7783
],
[
3.963,
0.0963,
1.5978
],
[
2.7032,
-2.0141,
1.0812
],
[
4.4547,
-0.5518,
2.8974
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6815,
0,
0
],
[
0,
9.3492,
0
],
[
0,
0,
6.7767
]
] | {
"object": {
"SMILES": "CCC1CCN(C(=O)[C@@H]2C=CC(=O)N=C2)CC1",
"gap": 4.783761491789999
},
"node": null
} |
[
[
5.1625,
-3.1388,
2.5528
],
[
2.4146,
0.0982,
-1.7736
],
[
4.8583,
-1.6399,
2.6206
],
[
4.76,
-3.3302,
-3.0705
],
[
5.5326,
-3.6653,
-4.1095
],
[
4.8123,
-0.9975,
-3.9573
],
[
3.8419,
0.1136,
0.2872
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1669,
0,
0
],
[
0,
5.8246,
0
],
[
0,
0,
9.8239
]
] | {
"object": {
"SMILES": "CC/N=C(/O)CN(C)C(=O)[C@@H]1C=CC(=O)N=C1",
"gap": 4.77287693777
},
"node": null
} |
[
[
1.0079,
0.4961,
0.4444
],
[
4.4765,
2.6028,
-2.2482
],
[
5.7927,
-2.0923,
2.566
],
[
3.6689,
-1.0854,
-1.6579
],
[
3.9544,
-0.8304,
0.8841
],
[
2.9777,
-0.8614,
-0.3129
],
[
4.4209,
0.1411,
-2.141
],
[
... | [
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
] | [
[
6.240600000000001,
0,
0
],
[
0,
6.3396,
0
],
[
0,
0,
6.4193
]
] | {
"object": {
"SMILES": "CSC[C@@H]1CC(=O)N(C)C(=O)N1C",
"gap": 6.010994957545001
},
"node": null
} |
[
[
4.0766,
4.6319,
-0.8388
],
[
9.2099,
-0.6442,
-2.5658
],
[
9.0142,
-1.0737,
-1.1957
],
[
8.4116,
0.2966,
-3.1104
],
[
7.9879,
-0.6144,
-0.4261
],
[
3.9096,
1.9198,
-0.1074
],
[
7.3546,
0.9629,
-2.2962
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.014099999999999,
0,
0
],
[
0,
7.442,
0
],
[
0,
0,
5.010599999999999
]
] | {
"object": {
"SMILES": "CSCC1=NC2=C[CH]C=C[C@H]2C(=O)[N]1",
"gap": 3.2680873445050005
},
"node": null
} |
[
[
-1.8362,
0.1871,
-1.0234
],
[
-0.3667,
0.4475,
-1.2152
],
[
0.1721,
0.5994,
-7.0096
],
[
0.3695,
-0.5397,
-7.7104
],
[
1.303,
-1.7544,
-5.9768
],
[
1.4974,
-2.2918,
-2.187
],
[
-0.8623,
-0.9757,
-1.051
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2836,
0,
0
],
[
0,
4.8491,
0
],
[
0,
0,
8.6846
]
] | {
"object": {
"SMILES": "O=C(C/N=C(/O)C1CC1)/N=C1\\C=NC=CC1=O",
"gap": 2.974204385964999
},
"node": null
} |
[
[
4.8677,
-2.865,
-1.221
],
[
0.0718,
-2.6078,
-0.6752
],
[
-1.2646,
-2.5243,
-0.5143
],
[
0.1097,
-1.5342,
-2.9237
],
[
0.7816,
-2.1156,
-1.8786
],
[
-2.0287,
-1.9209,
-1.5857
],
[
-1.3082,
-1.4188,
-2.8139
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.4488,
0,
0
],
[
0,
3.1485,
0
],
[
0,
0,
4.7038
]
] | {
"object": {
"SMILES": "C/N=C(/O)Nc1ccc2c(c1)[N]C(=O)[N]2",
"gap": 2.6585523193850005
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.