position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.4542,
-0.7665,
0.0786
],
[
0.142,
-1.9493,
-5.9017
],
[
2.4332,
0.0471,
0.4766
],
[
1.5493,
-2.5185,
-6.0111
],
[
6.4987,
1.8138,
-1.8439
],
[
3.0083,
1.1844,
-0.3257
],
[
5.1778,
2.3121,
-1.1922
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7958,
0,
0
],
[
0,
6.6898,
0
],
[
0,
0,
8.305299999999999
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1CCC[C@@H]1/C=C/C(=O)OCC",
"gap": 5.83956323173
},
"node": null
} |
[
[
3.9855,
1.2267,
2.7306
],
[
-0.1347,
-5.1522,
2.1691
],
[
-0.2903,
-3.7467,
2.4327
],
[
1.0308,
-5.7133,
1.7361
],
[
3.0693,
-2.4892,
1.3998
],
[
1.5293,
-0.7384,
2.0468
],
[
2.7901,
-1.1675,
1.4306
],
... | [
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
] | [
[
6.229,
0,
0
],
[
0,
8.912600000000001,
0
],
[
0,
0,
4.1473
]
] | {
"object": {
"SMILES": "C/N=C(/O)C1=C[C@@H]2C(=O)C=CC=C2N=C1",
"gap": 3.382375161715
},
"node": null
} |
[
[
1.3015,
-0.3747,
-0.3186
],
[
4.3107,
-2.4492,
3.1033
],
[
4.5289,
1.961,
2.7253
],
[
4.4295,
-1.0697,
3.0346
],
[
3.9776,
1.1021,
1.8416
],
[
3.6498,
-3.1507,
2.0901
],
[
4.5464,
3.3995,
2.4505
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2064,
0,
0
],
[
0,
8.4749,
0
],
[
0,
0,
5.151199999999999
]
] | {
"object": {
"SMILES": "COc1c(O)cccc1/C=C/C=O",
"gap": 4.348379330989999
},
"node": null
} |
[
[
2.0485,
-0.9524,
0.542
],
[
-2.3265,
4.7727,
-1.145
],
[
2.181,
0.3225,
0.1728
],
[
-1.1823,
5.2303,
-2.0377
],
[
4.9108,
2.8602,
-0.6911
],
[
4.0606,
2.0607,
0.3348
],
[
4.5297,
2.301,
-2.0889
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0922,
0,
0
],
[
0,
7.8416,
0
],
[
0,
0,
4.808999999999999
]
] | {
"object": {
"SMILES": "C=C[C@@H]1CCC[C@@H]1/C=C/C(=O)OCC",
"gap": 5.793303877145
},
"node": null
} |
[
[
1.9311,
-0.9426,
2.2512
],
[
2.5891,
-1.055,
1.0966
],
[
6.4872,
1.2754,
-0.9797
],
[
3.0074,
0.1053,
0.231
],
[
4.979,
1.5087,
-0.7021
],
[
6.7831,
-0.1928,
-0.5539
],
[
4.8554,
-1.4899,
-1.561
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7456,
0,
0
],
[
0,
4.984299999999999,
0
],
[
0,
0,
5.3548
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1CCC[C@@H]1C=O",
"gap": 5.989225849505001
},
"node": null
} |
[
[
2.2292,
-1.0251,
0.2431
],
[
1.9192,
0.2517,
0.0121
],
[
3.5542,
3.7092,
-0.0014
],
[
0.5482,
2.0857,
-2.9442
],
[
2.9161,
2.5001,
0.7376
],
[
3.6764,
3.2818,
-1.4896
],
[
1.3064,
2.5052,
-1.9257
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.254199999999999,
0,
0
],
[
0,
6.3725000000000005,
0
],
[
0,
0,
6.2135
]
] | {
"object": {
"SMILES": "C=C[C@@H]1CCC[C@@H]1/C=C/CO",
"gap": 6.870874725125001
},
"node": null
} |
[
[
2.3633,
1.3701,
-0.9655
],
[
2.5445,
0.2941,
-0.1981
],
[
5.1349,
0.9755,
2.5574
],
[
5.393,
-2.1101,
-0.9086
],
[
4.1637,
1.4695,
1.4618
],
[
5.297,
-0.5572,
2.3318
],
[
5.218,
-1.0082,
-0.1608
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9299,
0,
0
],
[
0,
5.3952,
0
],
[
0,
0,
6.388
]
] | {
"object": {
"SMILES": "C=C[C@@H]1CCC[C@@H]1/C=C/C=O",
"gap": 5.24635503764
},
"node": null
} |
[
[
1.1382,
0.6158,
0.7171
],
[
7.7843,
1.5795,
-2.4591
],
[
8.2783,
1.5612,
1.9482
],
[
2.005,
0.0383,
-0.1155
],
[
2.9404,
0.7679,
-1.0409
],
[
4.4242,
0.4876,
-0.7351
],
[
5.3748,
1.1975,
-1.7067
],
[
... | [
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
] | [
[
8.7316,
0,
0
],
[
0,
3.7184,
0
],
[
0,
0,
6.0526
]
] | {
"object": {
"SMILES": "C=CCCC[C@@H](C)OC(C)=O",
"gap": 7.30353574742
},
"node": null
} |
[
[
0.9349,
3.0298,
0.1042
],
[
7.7668,
-2.1793,
-4.3675
],
[
6.975,
2.129,
-3.2385
],
[
2.3722,
2.9026,
0.6203
],
[
8.4642,
-1.6803,
-3.1117
],
[
3.1632,
1.8225,
-0.1281
],
[
5.286,
0.4905,
-0.2607
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.101099999999999,
0,
0
],
[
0,
6.8971,
0
],
[
0,
0,
6.8231
]
] | {
"object": {
"SMILES": "CCC[C@H]1C=C(C(=O)OCC)C(C)=NC1=O",
"gap": 4.293956560890001
},
"node": null
} |
[
[
3.6041,
3.6966,
1.1586
],
[
5.8661,
-2.9141,
4.4482
],
[
3.9584,
3.3478,
-0.1461
],
[
2.9032,
2.7834,
1.948
],
[
5.9748,
-1.5662,
3.7192
],
[
5.3722,
-4.0225,
3.5058
],
[
3.6141,
2.0944,
-0.6533
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1592,
0,
0
],
[
0,
9.642,
0
],
[
0,
0,
6.9643999999999995
]
] | {
"object": {
"SMILES": "c1ccc(C[C@@H]2CC2=C2CCCCC2)cc1",
"gap": 6.15521529831
},
"node": null
} |
[
[
6.5512,
-4.5841,
-4.9311
],
[
5.6522,
-3.743,
-4.4343
],
[
1.7582,
-0.6052,
-7.9101
],
[
1.989,
-2.0751,
-8.3133
],
[
3.1428,
-0.1491,
-7.4409
],
[
3.2189,
-2.5377,
-7.4771
],
[
4.3186,
-3.1635,
-8.3575
]... | [
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
] | [
[
6.042400000000001,
0,
0
],
[
0,
5.9473,
0
],
[
0,
0,
5.988300000000001
]
] | {
"object": {
"SMILES": "C=CO[N]N([O])N1CCC[C@H]1C(=O)O",
"gap": 4.797367184315
},
"node": null
} |
[
[
0.5146,
-1.0856,
0.6296
],
[
1.9857,
1.0152,
-1.1999
],
[
1.9871,
-0.8076,
0.5696
],
[
6.1786,
-0.4196,
1.1479
],
[
4.8133,
-2.1512,
0.1639
],
[
7.0925,
-1.3735,
1.5838
],
[
5.7302,
-3.1181,
0.5762
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1829,
0,
0
],
[
0,
6.2171,
0
],
[
0,
0,
4.3328
]
] | {
"object": {
"SMILES": "C/C=C(\\C)C(=O)c1ccc(Br)cc1",
"gap": 4.9524720791000005
},
"node": null
} |
[
[
6.3295,
7.2813,
0.7449
],
[
5.9443,
6.1128,
0.2423
],
[
3.4289,
7.2581,
-4.4261
],
[
4.3451,
6.6554,
-5.4984
],
[
4.0854,
6.831,
-3.1024
],
[
5.9712,
4.6606,
-5.5603
],
[
4.7213,
5.2875,
-4.919
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4352,
0,
0
],
[
0,
5.339600000000001,
0
],
[
0,
0,
8.4206
]
] | {
"object": {
"SMILES": "C=CO[N]N([O])N1CCC[C@H]1CO",
"gap": 4.813694015345001
},
"node": null
} |
[
[
1.2674,
-1.3825,
-0.5447
],
[
0.2117,
-1.8986,
0.4678
],
[
2.2132,
-0.2726,
-0.0465
],
[
-2.163,
-2.4094,
1.0887
],
[
-1.2591,
-1.8306,
-0.0099
],
[
1.6518,
1.0875,
0.4041
],
[
-1.7222,
-0.4508,
-0.5546
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0251,
0,
0
],
[
0,
7.0485,
0
],
[
0,
0,
3.5069
]
] | {
"object": {
"SMILES": "OC[C@@H]1CCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O",
"gap": 8.013752897225
},
"node": null
} |
[
[
3.3138,
-0.6983,
1.0077
],
[
1.6125,
0.8446,
-0.0553
],
[
1.7423,
5.6306,
1.7283
],
[
-0.0289,
3.5108,
3.1712
],
[
2.7231,
4.2885,
4.3566
],
[
2.9057,
0.7628,
0.7669
],
[
2.7392,
1.5712,
2.0806
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6676,
0,
0
],
[
0,
7.6853,
0
],
[
0,
0,
5.9931
]
] | {
"object": {
"SMILES": "CC(C)[C@H](O[Si](C)(C)C)C(=O)Cl",
"gap": 6.272224254025001
},
"node": null
} |
[
[
2.1434,
1.6451,
-3.4559
],
[
3.233,
1.853,
-2.9705
],
[
4.516,
2.135,
-2.4254
],
[
10.2396,
-3.0059,
-1.4889
],
[
9.4448,
-2.6381,
-0.4005
],
[
10.2505,
-2.2211,
-2.6453
],
[
4.9549,
1.6714,
-1.2427
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.684,
0,
0
],
[
0,
6.6714,
0
],
[
0,
0,
4.3756
]
] | {
"object": {
"SMILES": "C#C/C=C/COC(=O)c1ccccc1",
"gap": 5.32254691578
},
"node": null
} |
[
[
1.7461,
-0.8852,
-1.3277
],
[
3.6451,
-2.5408,
-0.9458
],
[
3.2184,
-1.6015,
-3.2482
],
[
6.1813,
1.8235,
1.7805
],
[
7.3291,
1.0444,
1.1108
],
[
5.3851,
2.4525,
0.6119
],
[
6.8225,
0.7151,
-0.287
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.201300000000001,
0,
0
],
[
0,
6.7718,
0
],
[
0,
0,
6.2965
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)[C@@]1(O)CCCC1=O",
"gap": 5.387854239900001
},
"node": null
} |
[
[
0.7225,
0.2801,
-0.0283
],
[
2.6302,
-0.177,
4.3257
],
[
2.1986,
-1.4808,
4.5712
],
[
2.6168,
0.3244,
3.023
],
[
1.7538,
-2.2802,
3.5168
],
[
4.9633,
-3.1344,
-2.8742
],
[
4.177,
-2.6275,
-1.8828
],
[
... | [
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
] | [
[
5.3442,
0,
0
],
[
0,
5.5096,
0
],
[
0,
0,
9.2539
]
] | {
"object": {
"SMILES": "C[C@H](OC(=O)n1ccnc1)c1ccccc1F",
"gap": 5.657246951895
},
"node": null
} |
[
[
5.6454,
2.8522,
0.8716
],
[
2.6328,
-6.7951,
-0.7681
],
[
4.8746,
1.6106,
0.4124
],
[
3.2113,
-5.6,
-0.6452
],
[
5.4045,
0.3089,
1.0284
],
[
4.6735,
-5.3784,
-0.3693
],
[
4.6401,
-0.934,
0.5546
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7509999999999994,
0,
0
],
[
0,
11.4839,
0
],
[
0,
0,
4.3187
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1O[C@H](CCCC)C[C@H]1O",
"gap": 7.295372331905
},
"node": null
} |
[
[
0.5597,
2.6531,
-1.1944
],
[
3.9546,
-1.0294,
2.4066
],
[
5.9699,
-0.6539,
3.9014
],
[
1.8278,
1.7948,
-1.2425
],
[
3.0547,
2.4973,
-0.6475
],
[
4.3229,
1.6391,
-0.6994
],
[
6.8169,
1.4576,
-0.0349
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.064,
0,
0
],
[
0,
5.6688,
0
],
[
0,
0,
7.0724
]
] | {
"object": {
"SMILES": "CCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1",
"gap": 8.977035927995
},
"node": null
} |
[
[
3.8749,
-3.1949,
-3.8946
],
[
1.0442,
-0.6647,
2.4964
],
[
8.5446,
-0.3492,
1.1638
],
[
4.9232,
-3.4892,
-3.1248
],
[
1.8238,
0.2445,
1.9107
],
[
5.9974,
-2.5208,
-2.7099
],
[
3.1242,
-0.0523,
1.2153
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3639,
0,
0
],
[
0,
6.2544,
0
],
[
0,
0,
7.2835
]
] | {
"object": {
"SMILES": "C=CCCC[C@@H](C)OC(=O)CCC=C",
"gap": 7.055912143465001
},
"node": null
} |
[
[
2.2095,
1.5801,
1.8704
],
[
6.5244,
-2.5223,
0.6109
],
[
6.4302,
0.3299,
2.0011
],
[
3.5659,
1.2916,
1.2735
],
[
5.2885,
-1.879,
1.2687
],
[
5.3129,
-0.3381,
1.1943
],
[
4.1684,
2.0122,
0.5082
],
[
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5961,
0,
0
],
[
0,
6.1704,
0
],
[
0,
0,
3.4806
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H]1CSSC[C@H]1O",
"gap": 5.25179731465
},
"node": null
} |
[
[
8.0111,
-5.2596,
-6.287
],
[
6.2732,
-1.1599,
-2.3548
],
[
3.281,
-1.0039,
-2.6848
],
[
6.8978,
-4.2364,
-3.4767
],
[
3.9033,
-2.176,
-2.3947
],
[
5.9733,
-3.6676,
-2.3958
],
[
4.0587,
-1.2076,
-4.9231
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9507,
0,
0
],
[
0,
5.6329,
0
],
[
0,
0,
6.9956
]
] | {
"object": {
"SMILES": "C=C1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)[CH][CH]C(=O)C[C@H]21",
"gap": 4.70212733664
},
"node": null
} |
[
[
8.4084,
-4.476,
-6.2841
],
[
4.9139,
-4.3164,
-2.2621
],
[
4.3873,
-1.6192,
-4.9799
],
[
3.9474,
-1.1573,
-2.5684
],
[
4.5398,
-2.5899,
-6.1829
],
[
4.9343,
-1.0465,
-1.6674
],
[
6.5136,
-3.3688,
-4.0123
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.924900000000001,
0,
0
],
[
0,
5.0833,
0
],
[
0,
0,
7.6153
]
] | {
"object": {
"SMILES": "C=C1C(=O)O[C@@H]2CC[C@@H]3C=CC(=O)[C@]3(C)C[C@H]12",
"gap": 5.129346081925
},
"node": null
} |
[
[
1.2507,
-0.4321,
0.2409
],
[
1.2692,
-4.1816,
-0.907
],
[
6.4555,
-2.6964,
-4.0238
],
[
5.5293,
-1.9907,
-3.2629
],
[
7.5546,
-3.2718,
-3.3833
],
[
6.886,
-2.4873,
-1.3473
],
[
2.7646,
-0.3388,
0.1175
],
... | [
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
] | [
[
7.704299999999999,
0,
0
],
[
0,
5.5962,
0
],
[
0,
0,
6.1034
]
] | {
"object": {
"SMILES": "COC(=O)/C(C(C)=O)=C(/N)c1cccnc1",
"gap": 4.7511078297300005
},
"node": null
} |
[
[
2.7869,
-1.3878,
-0.3843
],
[
0.5964,
2.7526,
-2.314
],
[
4.2388,
2.8446,
-3.5564
],
[
4.947,
4.344,
-1.7964
],
[
4.2804,
3.891,
-4.4735
],
[
4.9839,
5.4029,
-2.7018
],
[
3.8159,
-0.2727,
-0.3683
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7428,
0,
0
],
[
0,
8.5907,
0
],
[
0,
0,
5.8298
]
] | {
"object": {
"SMILES": "COC(=O)/C(C(C)=O)=C(/N)c1ccc(F)cc1",
"gap": 4.644983428034999
},
"node": null
} |
[
[
0.8207,
0.6113,
-0.5694
],
[
9.9511,
1.7625,
0.0176
],
[
5.7079,
4.1906,
-1.2866
],
[
3.1625,
0.9585,
0.3382
],
[
2.9157,
-0.1248,
-1.7912
],
[
4.5471,
0.8626,
0.2341
],
[
4.3008,
-0.2339,
-1.8992
],
[
... | [
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
] | [
[
10.635000000000002,
0,
0
],
[
0,
6.8394,
0
],
[
0,
0,
4.0087
]
] | {
"object": {
"SMILES": "COC(=O)/C(C(C)=O)=C(/N)c1ccc(C)cc1",
"gap": 4.612329765975
},
"node": null
} |
[
[
1.9699,
-0.6268,
-0.1031
],
[
-0.1603,
2.3166,
1.3539
],
[
4.7982,
5.8446,
0.934
],
[
4.3012,
4.6081,
0.4329
],
[
5.6206,
5.6918,
2.0169
],
[
3.2717,
0.0058,
0.3689
],
[
4.7486,
3.5159,
1.1388
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3635,
0,
0
],
[
0,
8.3894,
0
],
[
0,
0,
3.4105999999999996
]
] | {
"object": {
"SMILES": "COC(=O)/C(C(C)=O)=C(/N)c1cccs1",
"gap": 4.3973598240800005
},
"node": null
} |
[
[
2.7368,
1.2272,
-1.5498
],
[
5.0419,
0.8872,
2.5718
],
[
2.2627,
0.8453,
-0.1742
],
[
4.2741,
1.3579,
1.3249
],
[
6.0193,
-0.2295,
2.3031
],
[
3.2593,
0.2699,
0.8474
],
[
6.593,
-0.9232,
3.5593
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6088,
0,
0
],
[
0,
4.5719,
0
],
[
0,
0,
6.802199999999999
]
] | {
"object": {
"SMILES": "CC(=O)[C@H](O)[C@H](O)CC(=O)C(=O)O",
"gap": 4.476272840725
},
"node": null
} |
[
[
4.2774,
3.3631,
-4.2551
],
[
3.9615,
1.903,
-4.5796
],
[
0.7512,
1.9545,
-1.4798
],
[
0.8124,
1.3071,
-0.0852
],
[
1.8145,
1.4353,
-2.4527
],
[
2.0972,
1.5319,
0.7385
],
[
2.3038,
3.0042,
1.1709
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5861,
0,
0
],
[
0,
4.2639,
0
],
[
0,
0,
9.1502
]
] | {
"object": {
"SMILES": "CC[C@](N)(S)NCCC[C@H](N)C(=O)O",
"gap": 6.6123665671500005
},
"node": null
} |
[
[
1.0579,
-1.8247,
1.3162
],
[
8.416,
-2.6989,
-0.7635
],
[
2.5044,
-1.4759,
1.6838
],
[
3.3854,
-1.2834,
0.4433
],
[
5.6368,
-1.9576,
1.4154
],
[
7.1907,
-1.9836,
-0.2837
],
[
4.8562,
-0.8677,
0.7467
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7772,
0,
0
],
[
0,
4.3589,
0
],
[
0,
0,
4.0931999999999995
]
] | {
"object": {
"SMILES": "CCC[C@H]1[CH]N=C(C)[N]C1=O",
"gap": 4.23953379079
},
"node": null
} |
[
[
8.8303,
5.4222,
-1.6613
],
[
4.6106,
4.5128,
-1.0778
],
[
4.1989,
3.1896,
-0.639
],
[
5.9138,
4.8368,
-1.1548
],
[
5.1028,
2.209,
-0.399
],
[
8.3569,
4.0339,
-1.3151
],
[
6.9884,
3.8828,
-0.6861
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.455900000000001,
0,
0
],
[
0,
5.4813,
0
],
[
0,
0,
2.9925
]
] | {
"object": {
"SMILES": "CC1=C(O)C(=O)N=C2C=CC=C[C@@H]21",
"gap": 4.019121571885
},
"node": null
} |
[
[
1.2701,
1.2154,
-0.84
],
[
2.2467,
0.7323,
-1.6251
],
[
-1.0774,
0.9057,
0.1124
],
[
0.6766,
-0.7302,
-2.8509
],
[
-0.1783,
0.8849,
-1.0896
],
[
1.9173,
-0.2135,
-2.6824
],
[
-0.3916,
-0.36,
-1.938
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.837,
0,
0
],
[
0,
3.4265999999999996,
0
],
[
0,
0,
5.5798
]
] | {
"object": {
"SMILES": "O=C1N=C2C=C(Cl)C=C[C@@H]2C=C1O",
"gap": 4.03816954142
},
"node": null
} |
[
[
2.1218,
-1.0761,
-0.3716
],
[
-1.3198,
6.2032,
3.8483
],
[
-1.6463,
5.194,
2.94
],
[
-0.0102,
6.3114,
4.3172
],
[
-0.6661,
4.3042,
2.5015
],
[
0.966,
5.4142,
3.8809
],
[
3.7708,
-0.4622,
1.4882
],
[
... | [
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
] | [
[
7.467,
0,
0
],
[
0,
9.2213,
0
],
[
0,
0,
6.4042
]
] | {
"object": {
"SMILES": "C[C@@H]1CC(=O)N2N[C@H](c3ccccc3)C[C@H]2N1",
"gap": 5.796025015650001
},
"node": null
} |
[
[
-0.946,
-2.5121,
-0.0165
],
[
0.1256,
1.5142,
7.4087
],
[
0.8034,
-0.8961,
2.8136
],
[
-0.3196,
2.4219,
6.2549
],
[
0.4498,
0.1221,
6.908
],
[
-0.3374,
-1.5078,
2.026
],
[
-0.67,
0.4115,
4.8814
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5536000000000003,
0,
0
],
[
0,
6.9859,
0
],
[
0,
0,
9.4962
]
] | {
"object": {
"SMILES": "COC(=O)CS[C@H]1N=C(O)C[C@H](O)N1",
"gap": 5.77969818462
},
"node": null
} |
[
[
1.4657,
0.2161,
-3.9712
],
[
2.3058,
0.4879,
-2.7138
],
[
-0.0379,
0.3445,
-3.6804
],
[
1.8676,
-0.4062,
-1.5412
],
[
-0.4584,
-0.5599,
-2.5093
],
[
0.0307,
1.0376,
-0.5234
],
[
-1.958,
0.1091,
0.8397
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.349500000000001,
0,
0
],
[
0,
4.854699999999999,
0
],
[
0,
0,
7.5257
]
] | {
"object": {
"SMILES": "N[C@H](CC(=O)O)CC1CCCCC1",
"gap": 7.42326584164
},
"node": null
} |
[
[
-1.3049,
-0.6115,
0.0236
],
[
-0.9678,
0.8921,
0.0033
],
[
0.0669,
-1.2696,
0.3338
],
[
4.5228,
2.829,
-1.403
],
[
0.5359,
0.843,
-0.21
],
[
2.5839,
2.1418,
-0.691
],
[
1.0978,
-0.2996,
-0.0557
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2735,
0,
0
],
[
0,
5.8853,
0
],
[
0,
0,
3.8498
]
] | {
"object": {
"SMILES": "C1C[N][C](NC2=NCNN2)C1",
"gap": 5.5511225502
},
"node": null
} |
[
[
0.6207,
-1.4289,
3.7911
],
[
2.7914,
2.3979,
1.3231
],
[
1.5604,
2.2493,
1.9527
],
[
3.6912,
1.3295,
1.3276
],
[
1.2337,
1.0452,
2.5817
],
[
4.9434,
-1.4169,
3.2948
],
[
3.9469,
-2.2606,
1.1238
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9222,
0,
0
],
[
0,
7.5992999999999995,
0
],
[
0,
0,
4.8157
]
] | {
"object": {
"SMILES": "COc1ccccc1[C@@H]1CC(=O)C=C(O)C1",
"gap": 5.26268186867
},
"node": null
} |
[
[
5.4836,
2.0916,
0.8528
],
[
4.5117,
-1.2418,
-0.6947
],
[
3.1761,
-1.0542,
-1.0397
],
[
5.206,
-0.2052,
-0.0746
],
[
2.5654,
0.1651,
-0.7538
],
[
2.0954,
2.6687,
1.643
],
[
3.0031,
3.7971,
-0.4349
],
[
... | [
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
] | [
[
5.7931,
0,
0
],
[
0,
8.0993,
0
],
[
0,
0,
5.0517
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@@H]1CC(=O)C=C(O)C1",
"gap": 5.2844509767100005
},
"node": null
} |
[
[
1.0587,
0.0952,
1.5579
],
[
3.6637,
0.9193,
-1.1072
],
[
2.5518,
1.016,
-0.2723
],
[
4.5234,
-0.1752,
-1.0081
],
[
3.1572,
-1.0714,
0.7579
],
[
5.967,
-2.4018,
1.3928
],
[
4.5457,
-3.7293,
-0.2122
],
[
... | [
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
] | [
[
7.6724,
0,
0
],
[
0,
7.8077,
0
],
[
0,
0,
4.6657
]
] | {
"object": {
"SMILES": "Cc1cccc([C@@H]2CC(=O)C=C(O)C2)c1",
"gap": 5.2273070681050005
},
"node": null
} |
[
[
2.1852,
1.2089,
-1.1401
],
[
0.8194,
-2.7224,
0.8068
],
[
1.6897,
-0.1806,
-0.7401
],
[
1.0736,
-1.3289,
1.3929
],
[
3.4369,
-0.0808,
3.1742
],
[
4.3347,
0.2143,
5.1135
],
[
3.4144,
-0.7393,
0.9123
],
[... | [
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,
1,
1
] | [
[
5.7605,
0,
0
],
[
0,
5.2881,
0
],
[
0,
0,
8.723700000000001
]
] | {
"object": {
"SMILES": "CCN(CC)/C(O)=N\\[C@H]1N=NC(S)=N1",
"gap": 4.223206959760001
},
"node": null
} |
[
[
2.4939,
-0.8712,
0.0157
],
[
2.6489,
0.504,
-0.2533
],
[
1.2343,
-1.4438,
0.1584
],
[
1.5504,
1.3495,
-0.384
],
[
-3.3447,
0.3881,
-0.163
],
[
-3.866,
0.1945,
-1.6061
],
[
0.1149,
-0.6131,
0.0244
],
[
... | [
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
] | [
[
8.6031,
0,
0
],
[
0,
4.9306,
0
],
[
0,
0,
4.2765
]
] | {
"object": {
"SMILES": "N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O",
"gap": 5.613708735815
},
"node": null
} |
[
[
1.0176,
-3.7835,
-3.2668
],
[
9.4074,
0.5865,
-5.9081
],
[
8.3945,
0.1785,
-5.009
],
[
10.3617,
1.3858,
-5.3237
],
[
7.8477,
0.5498,
-2.4863
],
[
6.3344,
0.0666,
-0.7198
],
[
3.9693,
-2.2935,
-2.811
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.9259,
0,
0
],
[
0,
6.6125,
0
],
[
0,
0,
7.3631
]
] | {
"object": {
"SMILES": "CON/C=N/C(=O)/C(C#N)=C\\c1cccs1",
"gap": 3.7007483668
},
"node": null
} |
[
[
2.6674,
1.3109,
-0.0068
],
[
2.765,
-3.3801,
-1.029
],
[
3.842,
-3.2047,
-1.9011
],
[
2.2106,
-2.2938,
-0.3616
],
[
5.1046,
-2.0007,
-4.5653
],
[
6.3267,
-0.4652,
-2.9903
],
[
3.8246,
-0.8341,
-1.4415
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.894299999999999,
0,
0
],
[
0,
6.318,
0
],
[
0,
0,
7.055899999999999
]
] | {
"object": {
"SMILES": "COc1cccc([C@@H]2CC(=O)C=C(O)C2)c1",
"gap": 4.94158752508
},
"node": null
} |
[
[
0.9162,
-0.0378,
0.0228
],
[
4.3468,
-1.3656,
0.0644
],
[
2.9895,
-1.3263,
0.0501
],
[
5.1095,
-0.1487,
0.0682
],
[
4.5923,
3.5069,
0.048
],
[
2.2693,
-0.0662,
0.0376
],
[
4.5124,
1.0836,
0.0585
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6748,
0,
0
],
[
0,
6.9303,
0
],
[
0,
0,
0.0697
]
] | {
"object": {
"SMILES": "[CH2]c1cccc2c1[N]C(=O)C=C2O",
"gap": 2.8218206296850004
},
"node": null
} |
[
[
0.6042,
1.4284,
-1.134
],
[
1.4219,
0.3557,
-0.3997
],
[
-0.7724,
1.6312,
-0.4838
],
[
0.6586,
-0.9752,
-0.3273
],
[
-1.5543,
0.3108,
-0.3584
],
[
-1.749,
1.1143,
2.8292
],
[
-0.7751,
-0.8711,
0.2768
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.083,
0,
0
],
[
0,
5.897,
0
],
[
0,
0,
6.9344
]
] | {
"object": {
"SMILES": "N#C[C@H]1C(O)=NC(=S)N=C1C1CCCCC1",
"gap": 3.09121334168
},
"node": null
} |
[
[
-1.1967,
-0.7833,
0.9126
],
[
-0.6421,
0.3101,
1.5785
],
[
-0.46,
-1.4282,
-0.0832
],
[
0.6408,
0.7558,
1.2541
],
[
0.8207,
-0.9823,
-0.4103
],
[
1.3848,
0.113,
0.2583
],
[
2.7734,
0.6158,
-0.1501
],
[
... | [
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
] | [
[
8.1228,
0,
0
],
[
0,
5.451499999999999,
0
],
[
0,
0,
4.0039
]
] | {
"object": {
"SMILES": "O[C@H]1NC(S)=N[C@H](c2ccccc2)N1",
"gap": 6.413723456285001
},
"node": null
} |
[
[
1.2397,
-0.2926,
-0.1012
],
[
5.2563,
2.2128,
-1.6828
],
[
2.7616,
-0.2089,
-0.2487
],
[
3.3783,
0.8987,
0.6326
],
[
5.6559,
1.5769,
-0.5768
],
[
4.8705,
0.9844,
0.5262
],
[
7.035,
1.3046,
-0.1007
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.417800000000001,
0,
0
],
[
0,
3.7862,
0
],
[
0,
0,
4.092700000000001
]
] | {
"object": {
"SMILES": "C=C1C(O)=NN=C1CCC",
"gap": 3.932045139725
},
"node": null
} |
[
[
1.0175,
0.2816,
0.5326
],
[
0.8748,
-2.5244,
-0.2953
],
[
5.0511,
-4.7198,
0.8211
],
[
4.6003,
1.2433,
0.2679
],
[
5.2649,
-0.0045,
0.3203
],
[
3.2421,
1.4157,
0.025
],
[
4.4167,
-1.1614,
-0.4054
],
[
... | [
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
] | [
[
6.1671,
0,
0
],
[
0,
7.8476,
0
],
[
0,
0,
3.1542
]
] | {
"object": {
"SMILES": "CN1[C]2[C@@H](C(=O)[CH]C1=O)C(=O)N(C)C(=O)N2C",
"gap": 3.382375161715
},
"node": null
} |
[
[
1.4349,
1.2603,
-0.1783
],
[
1.4929,
2.5405,
-0.6051
],
[
5.3409,
-0.1202,
-0.514
],
[
2.7422,
0.6527,
-0.0149
],
[
5.121,
1.2065,
-0.5316
],
[
4.3048,
-1.0697,
-0.0433
],
[
3.8264,
1.7303,
-0.0031
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1
] | [
[
6.3096,
0,
0
],
[
0,
5.4664,
0
],
[
0,
0,
2.2157999999999998
]
] | {
"object": {
"SMILES": "O=C1C=C(O)[C@H]2SC=CC2=N1",
"gap": 4.269466314345
},
"node": null
} |
[
[
-0.7931,
1.8064,
-0.539
],
[
4.0871,
0.8968,
-1.5322
],
[
1.8241,
-1.38,
2.3959
],
[
8.7699,
-2.4872,
0.686
],
[
6.2665,
-1.0029,
1.7086
],
[
4.941,
-0.2589,
1.7202
],
[
1.6583,
1.3278,
-0.9544
],
[
... | [
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,
1,
1,
1,
1
] | [
[
10.9283,
0,
0
],
[
0,
6.5369,
0
],
[
0,
0,
5.7170000000000005
]
] | {
"object": {
"SMILES": "Cc1cc(C)c(OCCN[C@@H](C)CO)c(C)c1",
"gap": 5.80146729266
},
"node": null
} |
[
[
3.3291,
-0.5676,
0.8176
],
[
1.3758,
-3.1663,
-2.7621
],
[
5.121,
-2.6234,
-5.15
],
[
6.5831,
-2.8855,
-3.1678
],
[
3.995,
-5.5066,
-4.4251
],
[
2.8011,
-5.0906,
-3.566
],
[
4.8918,
-1.4777,
-1.0116
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8535,
0,
0
],
[
0,
7.1621999999999995,
0
],
[
0,
0,
7.5036
]
] | {
"object": {
"SMILES": "C/C(C=O)=C\\C=C1\\[C@H](C)CCCC1(C)C",
"gap": 4.345658192484999
},
"node": null
} |
[
[
2.6792,
-3.0431,
1.1222
],
[
5.376,
1.7976,
2.9169
],
[
7.0985,
1.1198,
4.626
],
[
4.7421,
0.0238,
1.233
],
[
3.0006,
-1.5838,
1.3373
],
[
5.9134,
2.0442,
4.3344
],
[
5.1174,
0.3022,
2.6821
],
[
6.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3333,
0,
0
],
[
0,
6.7471,
0
],
[
0,
0,
5.5586
]
] | {
"object": {
"SMILES": "CC(=O)OC[C@@H]1C[C@@H](O)C[C@@H](O)O1",
"gap": 7.27632436237
},
"node": null
} |
[
[
4.6107,
1.9081,
-4.464
],
[
5.2084,
1.9661,
-6.9108
],
[
2.3076,
-2.3614,
-2.3431
],
[
-1.4408,
1.3037,
-5.601
],
[
-0.5076,
2.025,
-4.8549
],
[
-1.0801,
0.0786,
-6.1637
],
[
0.7834,
1.5269,
-4.676
],
[... | [
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
] | [
[
8.5456,
0,
0
],
[
0,
6.2989,
0
],
[
0,
0,
7.477200000000001
]
] | {
"object": {
"SMILES": "CO/N=C(\\c1ccccc1)[C@@H](N=C=O)C(C)C",
"gap": 6.34025271665
},
"node": null
} |
[
[
2.4835,
0.4903,
1.8755
],
[
2.9929,
1.8051,
-0.2233
],
[
-1.9049,
-0.9081,
-2.5367
],
[
-1.2729,
-2.0283,
-1.9924
],
[
-1.1496,
0.2208,
-2.8559
],
[
0.1035,
-2.0149,
-1.7682
],
[
0.2277,
0.2301,
-2.6276
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0067,
0,
0
],
[
0,
5.6257,
0
],
[
0,
0,
5.646000000000001
]
] | {
"object": {
"SMILES": "CC(C)[C@@H](Cc1ccccc1)N=C=O",
"gap": 6.391954348245001
},
"node": null
} |
[
[
0.8616,
0.2379,
-0.1662
],
[
2.8655,
0.0997,
1.3457
],
[
2.8526,
3.6029,
-4.2237
],
[
1.6272,
2.9487,
-4.1017
],
[
4.0209,
2.9571,
-3.8126
],
[
1.575,
1.6603,
-3.5664
],
[
3.9647,
1.6701,
-3.2788
],
[
... | [
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
] | [
[
6.023000000000001,
0,
0
],
[
0,
6.2295,
0
],
[
0,
0,
6.6827
]
] | {
"object": {
"SMILES": "CC(C)[C@H](N=C=O)[C@H](O)c1ccccc1",
"gap": 6.500799888445001
},
"node": null
} |
[
[
4.1361,
2.1228,
0.2125
],
[
4.8391,
-0.2265,
-0.3819
],
[
2.443,
2.8168,
-2.679
],
[
-2.4011,
1.8371,
-1.3462
],
[
-1.5481,
1.6321,
-0.2601
],
[
-1.8603,
2.0426,
-2.6162
],
[
-0.1661,
1.6307,
-0.4431
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3484,
0,
0
],
[
0,
5.3389,
0
],
[
0,
0,
4.9049
]
] | {
"object": {
"SMILES": "C=C(c1ccccc1)[C@@H](N=C=O)C(C)C",
"gap": 5.608266458805001
},
"node": null
} |
[
[
3.9008,
0.2162,
3.7958
],
[
3.8653,
1.9564,
1.971
],
[
-0.3022,
-3.1615,
2.1625
],
[
5.7408,
-4.8018,
3.1555
],
[
4.5851,
-4.5763,
3.9066
],
[
5.9571,
-4.0677,
1.9891
],
[
3.6483,
-3.6318,
3.4935
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6202,
0,
0
],
[
0,
8.2955,
0
],
[
0,
0,
5.4245
]
] | {
"object": {
"SMILES": "CO/N=C(\\c1ccccc1)[C@@H](N)C(C)C",
"gap": 5.1701631595
},
"node": null
} |
[
[
0.4638,
-0.5931,
-1.2318
],
[
2.0238,
-1.3155,
0.6277
],
[
2.6201,
1.8984,
2.4452
],
[
-2.1165,
1.3879,
4.2942
],
[
-0.924,
0.8337,
4.7624
],
[
-2.1471,
1.9807,
3.031
],
[
0.2255,
0.8739,
3.9744
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6117,
0,
0
],
[
0,
4.843500000000001,
0
],
[
0,
0,
7.6796999999999995
]
] | {
"object": {
"SMILES": "C=C(c1ccccc1)[C@@H](N)C(C)C",
"gap": 5.70894858349
},
"node": null
} |
[
[
1.1442,
-0.0014,
-0.0915
],
[
4.7988,
0.7304,
-3.2448
],
[
4.8186,
-3.217,
-0.0935
],
[
3.3133,
0.7645,
-1.2282
],
[
3.3122,
-1.2717,
0.3917
],
[
4.8254,
-1.1972,
-1.6128
],
[
2.9156,
1.0861,
1.2343
],
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9238,
0,
0
],
[
0,
6.0794,
0
],
[
0,
0,
6.165699999999999
]
] | {
"object": {
"SMILES": "C[C@]1(CN)C[C@]2(C)CNC[C@](C)(C1)C2",
"gap": 7.616466675495
},
"node": null
} |
[
[
1.0418,
0.6948,
0.3745
],
[
2.3897,
-5.1435,
-1.9652
],
[
4.74,
1.0747,
1.3463
],
[
3.329,
1.3259,
1.1704
],
[
5.3372,
-0.0476,
0.8689
],
[
2.3591,
-1.8137,
-0.4961
],
[
2.5152,
0.4334,
0.5458
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.967499999999999,
0,
0
],
[
0,
7.8814,
0
],
[
0,
0,
4.5992
]
] | {
"object": {
"SMILES": "CO[C@@H]1[CH]c2c(C)cccc2[N]C1=O",
"gap": 2.96604097045
},
"node": null
} |
[
[
3.4174,
4.5051,
-1.9567
],
[
0.5104,
-6.3515,
1.242
],
[
2.957,
3.3186,
-2.7925
],
[
3.2151,
-3.0971,
1.3928
],
[
1.7815,
-1.9241,
-0.1364
],
[
2.3541,
-4.2018,
1.3754
],
[
0.9171,
-3.0086,
-0.1644
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.435,
0,
0
],
[
0,
12.3839,
0
],
[
0,
0,
6.1815999999999995
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1ccc(OC)cc1",
"gap": 5.34975830083
},
"node": null
} |
[
[
3.964,
0.691,
5.292
],
[
3.8585,
1.9711,
4.4753
],
[
2.883,
1.0455,
-3.9644
],
[
3.593,
0.3601,
-2.9742
],
[
2.0039,
2.0708,
-3.6212
],
[
2.5463,
1.7187,
-1.2709
],
[
4.2185,
-0.0216,
-0.5339
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.117000000000001,
0,
0
],
[
0,
4.3223,
0
],
[
0,
0,
11.187100000000001
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1cccc(F)c1",
"gap": 5.34431602382
},
"node": null
} |
[
[
8.2177,
3.4098,
-2.0131
],
[
7.5265,
2.5361,
-3.0512
],
[
3.618,
2.8973,
2.4143
],
[
2.7874,
2.3234,
3.378
],
[
3.6917,
2.3442,
1.1385
],
[
2.0349,
1.1955,
3.0585
],
[
3.0693,
0.6565,
-0.6303
],
[
5... | [
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
] | [
[
7.8822,
0,
0
],
[
0,
6.4941,
0
],
[
0,
0,
8.1966
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1ccccc1Cl",
"gap": 5.186489990529999
},
"node": null
} |
[
[
1.5312,
-0.4822,
5.2291
],
[
6.3264,
-0.2763,
-0.4488
],
[
6.9291,
0.6395,
0.4912
],
[
5.2089,
-0.9883,
-0.152
],
[
4.4544,
0.3701,
3.2394
],
[
5.1289,
0.15,
2.0853
],
[
6.3569,
0.8329,
1.7038
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8805,
0,
0
],
[
0,
4.4695,
0
],
[
0,
0,
7.7369
]
] | {
"object": {
"SMILES": "CO[C@H]1[CH]c2c(Cl)cccc2[N]C1=O",
"gap": 2.930666169885
},
"node": null
} |
[
[
2.3756,
-0.736,
-0.0111
],
[
1.2036,
-1.3801,
0.0003
],
[
-1.3463,
1.4735,
-0.0298
],
[
-0.0617,
0.8175,
-0.0114
],
[
2.4702,
0.7568,
0.0622
],
[
-0.0741,
-0.6643,
0.0258
],
[
-2.4785,
0.7321,
-0.0001
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.0587,
0,
0
],
[
0,
5.6543,
0
],
[
0,
0,
1.9595
]
] | {
"object": {
"SMILES": "O=C1N=C2C=C[C@@H](F)C(Cl)=C2C=C1O",
"gap": 3.3470003611500005
},
"node": null
} |
[
[
2.8891,
1.0738,
0.8558
],
[
1.6594,
1.1608,
1.4116
],
[
3.0386,
0.5243,
-0.4843
],
[
-0.262,
-0.2897,
-1.4539
],
[
0.5002,
0.7032,
0.6625
],
[
0.776,
0.1582,
-0.6985
],
[
-1.6277,
-0.2297,
-0.9232
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1
] | [
[
6.9505,
0,
0
],
[
0,
2.2546,
0
],
[
0,
0,
4.8525
]
] | {
"object": {
"SMILES": "O=C1[CH]c2ncccc2[N]C1=O",
"gap": 2.446303515995
},
"node": null
} |
[
[
0.8982,
0.3681,
0.0204
],
[
2.3498,
-0.1079,
-0.0633
],
[
5.0611,
-2.0806,
0.9506
],
[
4.345,
-0.956,
1.1563
],
[
4.4012,
-3.3529,
0.803
],
[
2.3743,
-4.7722,
0.8333
],
[
2.8467,
-0.9462,
1.174
],
[
... | [
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
] | [
[
7.079,
0,
0
],
[
0,
7.7517000000000005,
0
],
[
0,
0,
3.0364
]
] | {
"object": {
"SMILES": "CC[C@@H]1C=CC=C2C=C(O)C(=O)N=C21",
"gap": 3.12386700374
},
"node": null
} |
[
[
2.5549,
-4.6428,
-4.6553
],
[
1.781,
-3.6282,
-3.7921
],
[
3.7014,
-2.179,
-2.9367
],
[
4.4395,
-1.628,
-1.9592
],
[
2.3691,
-3.4864,
-1.3583
],
[
5.2553,
-1.7918,
0.456
],
[
2.5975,
-3.093,
-2.6402
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.026000000000001,
0,
0
],
[
0,
4.5803,
0
],
[
0,
0,
8.5054
]
] | {
"object": {
"SMILES": "CCC1=CC2=NC(=O)C(O)=C[C@H]2C=C1",
"gap": 4.07626548049
},
"node": null
} |
[
[
0.9324,
-0.0087,
0.0372
],
[
4.3496,
-1.3676,
0.0672
],
[
2.9918,
-1.3243,
0.0567
],
[
5.1198,
-0.1575,
0.0664
],
[
5.2892,
2.3151,
0.0547
],
[
2.2854,
-0.057,
0.0449
],
[
4.5406,
1.0888,
0.055
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0388,
0,
0
],
[
0,
7.039,
0
],
[
0,
0,
0.06359999999999999
]
] | {
"object": {
"SMILES": "[CH2]c1cccc2c1[N]C(=O)C(O)=C2",
"gap": 2.568754748720001
},
"node": null
} |
[
[
3.1046,
-0.5547,
0.5871
],
[
3.8748,
-1.5023,
-0.198
],
[
2.6194,
0.603,
0.0707
],
[
4.1375,
0.418,
-3.418
],
[
3.3873,
-0.1293,
-2.2371
],
[
4.0433,
-1.2636,
-1.5062
],
[
2.8892,
0.9733,
-1.3061
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.0101000000000004,
0,
0
],
[
0,
6.061999999999999,
0
],
[
0,
0,
6.9247000000000005
]
] | {
"object": {
"SMILES": "O=C1N=C2C=CC=C(F)[C@@H]2C=C1O",
"gap": 3.98374677132
},
"node": null
} |
[
[
1.7292,
0.0452,
-1.3104
],
[
1.3496,
1.2382,
-1.7966
],
[
2.715,
-1.2609,
0.6458
],
[
2.7223,
2.4664,
-0.1399
],
[
2.8023,
-0.0647,
-0.2576
],
[
1.9066,
2.445,
-1.2181
],
[
3.0556,
1.2217,
0.5225
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.8113,
0,
0
],
[
0,
6.5837,
0
],
[
0,
0,
6.062099999999999
]
] | {
"object": {
"SMILES": "O=C1N=C2C=C(F)C=C[C@@H]2C=C1O",
"gap": 4.14157280461
},
"node": null
} |
[
[
2.4197,
-0.7755,
-0.085
],
[
1.1487,
-1.4541,
0.0471
],
[
2.4893,
0.5675,
-0.148
],
[
-1.3305,
-1.4478,
0.0893
],
[
-0.0504,
-0.7923,
0.0625
],
[
1.2699,
1.4143,
0.0489
],
[
-2.4647,
-0.7078,
0.0223
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.1511,
0,
0
],
[
0,
5.0245,
0
],
[
0,
0,
1.8999000000000001
]
] | {
"object": {
"SMILES": "O=C1N=C2C(=CC=C[C@H]2F)C=C1O",
"gap": 3.006858048025
},
"node": null
} |
[
[
8.6321,
5.3695,
-1.7954
],
[
10.8471,
2.1127,
-2.7627
],
[
4.4694,
4.3674,
-1.0955
],
[
4.098,
3.0087,
-0.7395
],
[
5.7605,
4.7444,
-1.1213
],
[
5.0315,
2.0564,
-0.4967
],
[
8.2184,
3.9971,
-1.3475
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7605,
0,
0
],
[
0,
5.352399999999999,
0
],
[
0,
0,
4.0007
]
] | {
"object": {
"SMILES": "COC1=C(C)[C@H]2C=CC=CC2=NC1=O",
"gap": 3.795988214475
},
"node": null
} |
[
[
4.8219,
9.2578,
-0.6296
],
[
5.458,
5.7921,
5.2741
],
[
6.054,
8.3322,
-0.5991
],
[
5.7024,
4.6984,
-1.8051
],
[
6.0365,
6.1057,
-1.7299
],
[
5.1367,
4.0339,
-0.7669
],
[
5.1303,
6.7818,
1.8571
],
[
... | [
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
] | [
[
2.8761999999999994,
0,
0
],
[
0,
7.341000000000001,
0
],
[
0,
0,
8.8219
]
] | {
"object": {
"SMILES": "CCC1=CC=CC2=NC(=O)C(OC)=C[C@@H]12",
"gap": 3.85857440009
},
"node": null
} |
[
[
3.2623,
-0.1782,
0.8127
],
[
4.281,
-1.0666,
0.732
],
[
1.0562,
-2.1381,
3.1978
],
[
3.4004,
-2.5501,
2.2482
],
[
2.3347,
-1.5632,
2.6733
],
[
2.1096,
-0.4735,
1.645
],
[
-0.1015,
-1.4881,
2.9882
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.4503,
0,
0
],
[
0,
4.2267,
0
],
[
0,
0,
3.8353
]
] | {
"object": {
"SMILES": "O=C1N=C2C=CN=C[C@@H]2C=C1O",
"gap": 4.035448402915001
},
"node": null
} |
[
[
5.0726,
4.3357,
-5.2095
],
[
6.3145,
4.2713,
-4.2976
],
[
5.9958,
2.5192,
-0.8898
],
[
6.3269,
2.8149,
-2.269
],
[
5.4262,
3.439,
-0.0726
],
[
5.3094,
6.443,
-2.4158
],
[
5.9981,
3.9892,
-2.8508
],
[
... | [
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
] | [
[
2.8637000000000006,
0,
0
],
[
0,
7.3523,
0
],
[
0,
0,
7.2271
]
] | {
"object": {
"SMILES": "CCC1=CC=CC2=NC(=O)C(O)=C[C@@H]12",
"gap": 3.99463132534
},
"node": null
} |
[
[
4.7342,
-0.0272,
-2.9177
],
[
5.1462,
0.6496,
-0.5004
],
[
5.1711,
1.5408,
0.5036
],
[
4.101,
2.2343,
-2.0419
],
[
4.2347,
3.7144,
1.4646
],
[
4.6527,
1.0095,
-1.8306
],
[
4.7875,
2.98,
0.2781
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4919,
0,
0
],
[
0,
7.0655,
0
],
[
0,
0,
6.9885
]
] | {
"object": {
"SMILES": "CC1=CC2=NC(=O)C(O)=C[C@H]2C=C1",
"gap": 4.10347686554
},
"node": null
} |
[
[
1.6361,
-0.5339,
1.0281
],
[
2.5119,
-0.8116,
2.1513
],
[
1.83,
0.5214,
0.2006
],
[
4.792,
2.1939,
1.9254
],
[
4.0367,
1.0165,
1.3762
],
[
3.6076,
-0.0578,
2.3519
],
[
2.9153,
1.4564,
0.4323
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
5.1265,
0,
0
],
[
0,
6.2063999999999995,
0
],
[
0,
0,
4.2747
]
] | {
"object": {
"SMILES": "O=C1N=C2C=CC=C(Cl)[C@@H]2C=C1O",
"gap": 3.94020855524
},
"node": null
} |
[
[
5.1861,
0.9881,
5.1212
],
[
4.8973,
1.7523,
3.8361
],
[
4.3398,
-6.2248,
-3.1482
],
[
3.9799,
-5.0436,
-3.8013
],
[
4.2455,
-6.2965,
-1.758
],
[
4.0462,
-1.6885,
-0.7353
],
[
3.5331,
-3.9455,
-3.0665
],
... | [
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
] | [
[
5.8746,
0,
0
],
[
0,
10.0354,
0
],
[
0,
0,
10.8205
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)CCCc1ccccc1",
"gap": 5.45316156402
},
"node": null
} |
[
[
7.1379,
5.4353,
-0.3392
],
[
0.5501,
1.8011,
4.3061
],
[
7.5667,
4.373,
-1.3427
],
[
0.9595,
-1.0838,
1.2468
],
[
1.9241,
-0.8815,
0.2604
],
[
0.789,
-0.1655,
2.2845
],
[
3.8116,
0.5029,
-0.751
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.095500000000001,
0,
0
],
[
0,
8.4007,
0
],
[
0,
0,
7.2085
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1cccc(OC)c1",
"gap": 5.385133101395
},
"node": null
} |
[
[
3.7466,
4.7331,
0.6204
],
[
4.0765,
3.8057,
1.7818
],
[
3.2958,
-3.4574,
-0.3077
],
[
2.709,
-1.8678,
1.4039
],
[
2.784,
-4.5003,
0.4685
],
[
2.1931,
-2.8953,
2.1902
],
[
3.8489,
-0.9993,
-0.6834
],
[
... | [
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
] | [
[
5.5059000000000005,
0,
0
],
[
0,
11.0972,
0
],
[
0,
0,
4.8763000000000005
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1ccc(Cl)cc1",
"gap": 5.298056669235
},
"node": null
} |
[
[
3.5648,
-2.9065,
-4.6104
],
[
4.5537,
-1.7632,
-4.4287
],
[
1.8591,
-1.483,
3.6346
],
[
2.8038,
-0.7589,
2.9029
],
[
1.0332,
-2.4091,
3.0009
],
[
2.1031,
-1.8781,
0.8793
],
[
3.9763,
-0.1944,
0.7122
],
... | [
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
] | [
[
6.5735,
0,
0
],
[
0,
4.5325,
0
],
[
0,
0,
10.308
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C(/N)Cc1cccc(Cl)c1",
"gap": 5.2844509767100005
},
"node": null
} |
[
[
1.6079,
0.5813,
0.3474
],
[
7.1052,
-1.1005,
1.6834
],
[
6.7118,
1.3767,
-1.8084
],
[
5.61,
0.9598,
-1.0676
],
[
5.6013,
-1.3232,
1.9927
],
[
8.2176,
0.1707,
-0.299
],
[
7.1139,
-0.2444,
0.4354
],
[
... | [
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
] | [
[
9.1234,
0,
0
],
[
0,
4.5092,
0
],
[
0,
0,
6.2102
]
] | {
"object": {
"SMILES": "CO/N=C1/CCc2cc([N+](=O)[O-])ccc21",
"gap": 3.866737815605
},
"node": null
} |
[
[
1.7189,
1.1583,
-1.5799
],
[
0.9083,
0.257,
-0.8838
],
[
3.0516,
0.828,
-1.8251
],
[
7.023,
-3.9754,
-0.8435
],
[
6.725,
-3.3022,
0.3421
],
[
1.4222,
-0.9579,
-0.4384
],
[
3.5829,
-0.3857,
-1.3828
],
[
... | [
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
] | [
[
8.1508,
0,
0
],
[
0,
8.0155,
0
],
[
0,
0,
6.091600000000001
]
] | {
"object": {
"SMILES": "O/C(F)=N/c1ccccc1Oc1ccccc1",
"gap": 5.243633899134999
},
"node": null
} |
[
[
1.5601,
1.8361,
-0.2996
],
[
1.4565,
1.9791,
2.2031
],
[
2.6604,
0.0699,
1.1017
],
[
7.2359,
-0.1604,
1.189
],
[
6.0898,
0.6459,
0.9739
],
[
7.747,
-0.0125,
2.4518
],
[
3.628,
2.4498,
0.9549
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.084800000000001,
0,
0
],
[
0,
4.5381,
0
],
[
0,
0,
5.9746999999999995
]
] | {
"object": {
"SMILES": "CC(C)(C)C/C(=N/O)c1cccs1",
"gap": 4.7293387216900005
},
"node": null
} |
[
[
1.108,
-0.1347,
-0.8041
],
[
5.0867,
2.3972,
0.7846
],
[
4.585,
-0.1192,
-2.1687
],
[
4.9735,
-1.364,
-1.3532
],
[
4.9275,
1.1785,
-1.4153
],
[
2.985,
-1.3546,
0.3191
],
[
2.9493,
1.1905,
0.2532
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5817000000000005,
0,
0
],
[
0,
5.5999,
0
],
[
0,
0,
4.9861
]
] | {
"object": {
"SMILES": "C=C1C[C@H]2CCC[C@@](C)(C1)N2",
"gap": 6.45454053386
},
"node": null
} |
[
[
3.8199,
3.4485,
3.385
],
[
7.273,
-0.9356,
-8.9411
],
[
4.4025,
2.3576,
2.8866
],
[
4.9751,
2.2461,
1.5
],
[
4.3217,
-0.1418,
-1.5626
],
[
5.9595,
-1.0282,
-3.2875
],
[
4.3232,
0.5794,
-3.9956
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.887799999999999,
0,
0
],
[
0,
6.8179,
0
],
[
0,
0,
13.8843
]
] | {
"object": {
"SMILES": "C=CC[C@H](O)CCc1ccc(OC(C)=O)cc1",
"gap": 6.021879511565
},
"node": null
} |
[
[
2.3539,
-2.3733,
1.1233
],
[
1.6293,
-1.687,
-5.7062
],
[
-2.7836,
-1.8381,
2.131
],
[
-0.1425,
-0.6023,
3.1909
],
[
-1.2804,
0.2888,
0.4517
],
[
3.6177,
-3.4708,
-2.8633
],
[
3.2359,
-3.1217,
-4.3042
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8037,
0,
0
],
[
0,
5.9746,
0
],
[
0,
0,
10.453800000000001
]
] | {
"object": {
"SMILES": "C=C(C[C@@H]1CCCC(C)=N1)C[Si](C)(C)C",
"gap": 6.435492564325
},
"node": null
} |
[
[
1.0074,
-0.7077,
-0.2251
],
[
-1.4199,
2.6524,
2.8949
],
[
-1.1845,
3.1173,
1.6017
],
[
-0.416,
1.9559,
3.5743
],
[
0.0488,
2.8806,
0.9874
],
[
0.814,
1.724,
2.9612
],
[
2.4089,
1.9375,
1.012
],
[
4... | [
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
] | [
[
7.9291,
0,
0
],
[
0,
6.881,
0
],
[
0,
0,
6.2241
]
] | {
"object": {
"SMILES": "C[C@@H]1[C@@H](CO)OC(=O)N1Cc1ccccc1",
"gap": 6.419165733294999
},
"node": null
} |
[
[
4.5691,
1.2193,
-2.3122
],
[
3.9104,
1.5945,
-0.9815
],
[
0.19,
4.206,
0.4802
],
[
0.282,
2.7097,
0.1257
],
[
2.7474,
4.4271,
3.5055
],
[
1.3674,
4.3021,
2.7916
],
[
2.4512,
2.0477,
-1.1412
],
[
1.4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3301,
0,
0
],
[
0,
5.116499999999999,
0
],
[
0,
0,
7.7043
]
] | {
"object": {
"SMILES": "CC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2COC(O)=N2)O1",
"gap": 7.717148800179999
},
"node": null
} |
[
[
6.7575,
-2.9712,
1.4667
],
[
6.3876,
-2.1667,
0.4707
],
[
4.3999,
1.3469,
6.3376
],
[
3.802,
0.5943,
5.3238
],
[
5.5902,
2.0364,
6.0906
],
[
7.0596,
-0.8626,
0.1345
],
[
4.3888,
0.5297,
4.0614
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0519,
0,
0
],
[
0,
6.5324,
0
],
[
0,
0,
9.1482
]
] | {
"object": {
"SMILES": "C=CC[C@@H](C=O)OC(=O)c1ccccc1",
"gap": 5.5375168576750005
},
"node": null
} |
[
[
0.624,
-0.1058,
-0.842
],
[
6.2321,
4.02,
0.8953
],
[
2.122,
-0.0795,
-0.8434
],
[
4.9668,
1.2331,
0.3695
],
[
7.5374,
0.695,
0.337
],
[
4.6925,
2.191,
-2.0171
],
[
8.3258,
2.6516,
0.6311
],
[
4.430... | [
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
] | [
[
8.7816,
0,
0
],
[
0,
5.8811,
0
],
[
0,
0,
4.9334
]
] | {
"object": {
"SMILES": "C/C=C1\\C(=O)OC[C@H]1Cc1cncn1C",
"gap": 4.72389644468
},
"node": null
} |
[
[
2.9168,
1.2586,
1.6351
],
[
5.5798,
7.0689,
-0.8062
],
[
8.9747,
4.4022,
-0.8814
],
[
2.6284,
0.1432,
0.6226
],
[
2.2221,
1.5857,
-1.4269
],
[
2.7524,
2.8094,
-1.5816
],
[
4.6027,
4.4275,
-1.1112
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7659,
0,
0
],
[
0,
8.737,
0
],
[
0,
0,
4.8172
]
] | {
"object": {
"SMILES": "CC[C@H]1C=Cc2cc(OC)c(OC)cc2[C@H]1O",
"gap": 4.6259354585
},
"node": null
} |
[
[
6.1986,
0.912,
4.757
],
[
5.5706,
0.4378,
3.4788
],
[
5.4875,
1.1517,
2.3537
],
[
8.126,
0.897,
0.4195
],
[
7.2152,
-0.9638,
-0.801
],
[
9.3699,
0.2707,
0.4698
],
[
8.4526,
-1.6089,
-0.7578
],
[
7.0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2005,
0,
0
],
[
0,
4.7476,
0
],
[
0,
0,
6.9196
]
] | {
"object": {
"SMILES": "C/C=C/[C@H](O)[C@H](O)c1ccc(Cl)cc1",
"gap": 6.114398220735
},
"node": null
} |
[
[
0.8957,
0.9406,
2.6338
],
[
8.1028,
-0.919,
4.6597
],
[
1.7436,
0.7356,
1.6248
],
[
7.0862,
0.1786,
4.5302
],
[
2.9275,
-0.1946,
1.6566
],
[
5.8963,
0.0611,
3.9334
],
[
4.2685,
0.5067,
1.3494
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0076,
0,
0
],
[
0,
4.696400000000001,
0
],
[
0,
0,
5.3608
]
] | {
"object": {
"SMILES": "C=CCC[C@H](O)[C@H](O)/C=C/C",
"gap": 7.11849832908
},
"node": null
} |
[
[
3.013,
0.7779,
-0.8074
],
[
6.9793,
-1.8329,
0.9853
],
[
6.858,
-4.3345,
1.2398
],
[
6.1927,
-3.2833,
-0.9653
],
[
2.2267,
0.0567,
-0.0075
],
[
-0.1028,
-4.3018,
-1.0708
],
[
-0.1765,
-3.9739,
0.2823
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9581,
0,
0
],
[
0,
6.9919,
0
],
[
0,
0,
5.6411999999999995
]
] | {
"object": {
"SMILES": "C=C[C@H](N[S@](=O)C(C)(C)C)c1ccccc1",
"gap": 5.706227444985
},
"node": null
} |
[
[
4.1766,
-0.0606,
-2.7014
],
[
3.9886,
-0.6149,
-1.6452
],
[
3.7759,
-1.2974,
-0.3677
],
[
4.8886,
-2.3127,
-0.0315
],
[
8.6399,
-0.3314,
0.7832
],
[
7.4094,
0.1593,
1.0933
],
[
6.2215,
-1.6616,
0.2727
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3256000000000006,
0,
0
],
[
0,
5.1851,
0
],
[
0,
0,
5.187
]
] | {
"object": {
"SMILES": "C#CCCC1=NC=CC(=S)C1=S",
"gap": 1.9129603690150008
},
"node": null
} |
[
[
1.2862,
1.8147,
0.0409
],
[
9.3418,
-5.0488,
0.1345
],
[
8.1275,
-5.694,
-0.1034
],
[
9.3603,
-3.6626,
0.3216
],
[
6.945,
-4.9592,
-0.1528
],
[
8.1798,
-2.9295,
0.2723
],
[
5.6685,
-2.8517,
-0.0293
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.0357,
0,
0
],
[
0,
9.3262,
0
],
[
0,
0,
1.7416999999999998
]
] | {
"object": {
"SMILES": "Cc1cnc(/C=C/c2ccccc2)s1",
"gap": 3.823199599524999
},
"node": null
} |
[
[
2.0468,
-1.3775,
0.4691
],
[
1.878,
6.4754,
-3.5172
],
[
1.9201,
6.1705,
-2.153
],
[
2.0515,
5.4579,
-4.4557
],
[
2.1331,
4.8621,
-1.7309
],
[
2.2647,
4.1474,
-4.0312
],
[
2.5384,
2.4241,
-2.281
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9346,
0,
0
],
[
0,
9.5433,
0
],
[
0,
0,
6.5972
]
] | {
"object": {
"SMILES": "COC(F)(F)/C=C/c1ccccc1",
"gap": 5.11029811239
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.