position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.9333,
0.099,
0.2671
],
[
4.007,
3.5732,
0.6351
],
[
4.407,
3.8028,
-0.8287
],
[
2.9645,
2.4388,
0.7704
],
[
5.1048,
2.5428,
-1.3794
],
[
2.6154,
-2.3112,
0.326
],
[
2.4011,
0.0849,
-0.0473
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7957,
0,
0
],
[
0,
7.9978,
0
],
[
0,
0,
4.2004
]
] | {
"object": {
"SMILES": "CC1=C(C#N)C(=O)N=C2CCCC[C@@H]21",
"gap": 4.77831921478
},
"node": null
} |
[
[
3.1245,
0.064,
0.8741
],
[
0.0035,
-0.5933,
-5.5134
],
[
7.4184,
0.4022,
-0.9926
],
[
6.0365,
0.5069,
-1.1219
],
[
7.9925,
-0.871,
-0.9624
],
[
3.3253,
-0.1819,
-2.8244
],
[
5.9538,
-1.8797,
-1.1621
],
... | [
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
] | [
[
10.0465,
0,
0
],
[
0,
4.3938,
0
],
[
0,
0,
8.0027
]
] | {
"object": {
"SMILES": "COC[C@@H]1C[C@@H](c2cccnc2)N(C)C1",
"gap": 5.464046118040001
},
"node": null
} |
[
[
1.3401,
-2.2374,
0.0043
],
[
3.2811,
-0.4879,
-1.1049
],
[
1.5909,
1.2358,
-1.0775
],
[
4.1843,
0.4205,
-1.6537
],
[
2.4939,
2.1446,
-1.6258
],
[
5.6553,
4.5633,
-3.2783
],
[
4.4305,
3.9019,
-2.7232
],
... | [
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
] | [
[
7.6697,
0,
0
],
[
0,
10.045,
0
],
[
0,
0,
6.5015
]
] | {
"object": {
"SMILES": "COc1ccc(OC/C=C(\\C#N)CO)cc1",
"gap": 4.09803458853
},
"node": null
} |
[
[
3.1467,
-0.8196,
3.0288
],
[
4.697,
-0.8317,
-0.9081
],
[
2.9729,
-2.391,
-1.5104
],
[
4.2195,
-0.7903,
0.4025
],
[
2.4876,
-2.3698,
-0.208
],
[
4.0874,
1.6789,
-4.6504
],
[
3.6921,
0.3227,
-4.1533
],
[... | [
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
] | [
[
4.0852,
0,
0
],
[
0,
7.7146,
0
],
[
0,
0,
11.0443
]
] | {
"object": {
"SMILES": "COc1ccc(COC/C=C(\\C#N)CO)cc1",
"gap": 4.69668505963
},
"node": null
} |
[
[
2.3751,
0.4935,
0.8403
],
[
2.7313,
2.5832,
-5.39
],
[
7.0092,
-0.4449,
1.0423
],
[
5.8482,
-0.1318,
0.3397
],
[
7.21,
-1.7658,
1.4481
],
[
3.8852,
-0.8574,
-2.2772
],
[
5.226,
-2.4294,
0.5334
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8215,
0,
0
],
[
0,
6.6926000000000005,
0
],
[
0,
0,
8.1374
]
] | {
"object": {
"SMILES": "CSC[C@@H]1C[C@@H](c2cccnc2)N(C)C1",
"gap": 5.442277010000001
},
"node": null
} |
[
[
1.1846,
-1.7883,
3.3376
],
[
2.5937,
-3.1483,
1.7405
],
[
6.9713,
-2.6163,
3.5521
],
[
3.0811,
-0.6612,
2.1287
],
[
4.906,
0.7086,
0.9729
],
[
3.3181,
2.2174,
-0.2818
],
[
2.5889,
-1.9867,
2.7458
],
[
... | [
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
] | [
[
7.352399999999999,
0,
0
],
[
0,
6.8911,
0
],
[
0,
0,
6.4454
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H](CC(C)C)CN(O)C=O",
"gap": 6.28582994655
},
"node": null
} |
[
[
4.2107,
0.9489,
-0.974
],
[
7.0365,
-2.9378,
-0.1053
],
[
6.5933,
-2.9777,
-1.429
],
[
6.1053,
-2.8575,
0.9312
],
[
5.2274,
-2.9364,
-1.7109
],
[
4.74,
-2.8153,
0.6446
],
[
2.8021,
-2.7806,
-0.9888
],
[... | [
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
] | [
[
8.8969,
0,
0
],
[
0,
5.2936,
0
],
[
0,
0,
5.3598
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@@H](Cc1ccccc1)CN(O)C=O",
"gap": 6.239570591964999
},
"node": null
} |
[
[
3.573,
2.3726,
-2.4912
],
[
4.7957,
-0.8278,
-2.2789
],
[
3.3239,
-0.4187,
-2.1311
],
[
4.6075,
-2.8532,
-3.8607
],
[
5.1786,
-1.4354,
-3.6411
],
[
5.7922,
-3.6793,
-3.4081
],
[
6.6428,
-1.7062,
-3.7474
]... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5344999999999995,
0,
0
],
[
0,
8.553799999999999,
0
],
[
0,
0,
3.8230999999999997
]
] | {
"object": {
"SMILES": "CSCC[C@@H]1CC(O)=NN1",
"gap": 6.2041957914
},
"node": null
} |
[
[
2.7019,
2.5681,
0.8181
],
[
5.5626,
2.2403,
-0.9937
],
[
5.4828,
2.8403,
0.4177
],
[
5.5526,
6.0652,
-2.9925
],
[
5.6009,
3.262,
-2.1418
],
[
6.7523,
4.2761,
-2.0579
],
[
5.5917,
2.5587,
-3.4363
],
[
... | [
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
] | [
[
6.1832,
0,
0
],
[
0,
5.5859,
0
],
[
0,
0,
6.4216
]
] | {
"object": {
"SMILES": "CSCC[C@H](N)/C(O)=N\\CO",
"gap": 6.3239258856200005
},
"node": null
} |
[
[
7.758,
7.8648,
-0.6751
],
[
8.8181,
5.8879,
0.496
],
[
6.351,
6.3811,
0.8084
],
[
3.1758,
3.7085,
-1.9291
],
[
5.5649,
5.0433,
-3.9011
],
[
4.3489,
4.291,
-4.4575
],
[
6.7889,
4.1514,
-3.5811
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.194700000000001,
0,
0
],
[
0,
6.5082,
0
],
[
0,
0,
7.117999999999999
]
] | {
"object": {
"SMILES": "CSCC[C@@H](N)/C(O)=N\\OC(C)(C)C",
"gap": 6.37834865572
},
"node": null
} |
[
[
4.7791,
-1.4442,
0.7309
],
[
3.3178,
2.4023,
1.1672
],
[
3.8598,
1.0118,
1.5063
],
[
3.4263,
3.4183,
2.3237
],
[
2.6962,
2.9088,
3.5672
],
[
4.8379,
3.6357,
2.7042
],
[
1.4306,
2.917,
3.766
],
[
3.4... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8777,
0,
0
],
[
0,
6.7498,
0
],
[
0,
0,
5.4545
]
] | {
"object": {
"SMILES": "C[S@](=O)CC[C@H](N)[C](O)[N]O",
"gap": 6.664068198745
},
"node": null
} |
[
[
1.0248,
-0.2303,
-0.8217
],
[
2.0027,
3.9488,
2.2408
],
[
1.9399,
4.7554,
-0.1326
],
[
2.4766,
0.076,
-0.5117
],
[
1.7671,
4.9337,
1.3581
],
[
2.5019,
2.5777,
1.8625
],
[
2.7633,
3.5151,
-0.4983
],
[
... | [
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
] | [
[
4.1155,
0,
0
],
[
0,
8.6428,
0
],
[
0,
0,
5.6988
]
] | {
"object": {
"SMILES": "C/C(O)=N\\[C@H]1[C@@H](N)C=C(C(=O)O)C[C@@H]1N",
"gap": 5.134788358934999
},
"node": null
} |
[
[
0.2116,
1.4373,
0.3252
],
[
0.8679,
-0.9476,
-0.3636
],
[
1.3889,
0.4686,
0.0201
],
[
-1.1076,
0.9249,
-0.244
],
[
-0.5044,
-1.2276,
0.2126
],
[
-0.9709,
0.8747,
-1.6493
],
[
2.3759,
0.3405,
1.1038
],
[... | [
6,
6,
6,
6,
6,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7269,
0,
0
],
[
0,
5.4582999999999995,
0
],
[
0,
0,
3.6174999999999997
]
] | {
"object": {
"SMILES": "N[C@H]1CC(O)=N[C@H](F)C1",
"gap": 6.718490968845
},
"node": null
} |
[
[
-0.3161,
1.3054,
0.1467
],
[
1.054,
0.9037,
0.054
],
[
0.2714,
-1.3864,
0.1939
],
[
1.3996,
-0.4082,
-0.0159
],
[
-1.1191,
-0.8275,
-0.1962
],
[
2.0145,
1.8656,
0.0038
],
[
0.5393,
-2.5659,
-0.4816
],
[... | [
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1
] | [
[
5.362299999999999,
0,
0
],
[
0,
4.940799999999999,
0
],
[
0,
0,
1.9123999999999999
]
] | {
"object": {
"SMILES": "NC1=C(F)C=NC(=O)[C@H]1F",
"gap": 3.937487416735
},
"node": null
} |
[
[
4.6908,
0.6733,
0.4821
],
[
2.2671,
1.4191,
0.4356
],
[
3.1784,
-0.0631,
-2.6698
],
[
3.4429,
0.8042,
-1.6776
],
[
2.9639,
-0.7735,
-4.9993
],
[
3.2962,
0.2034,
-4.1068
],
[
3.0979,
-0.7179,
-6.5441
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1682,
0,
0
],
[
0,
4.6759,
0
],
[
0,
0,
8.8448
]
] | {
"object": {
"SMILES": "CC(C)(O)/C=C/C1=C[C@H](O)[C@H]2O[C@@H]2[C@@H]1O",
"gap": 5.210980237075
},
"node": null
} |
[
[
2.6134,
0.7257,
0.8929
],
[
2.4929,
1.9144,
-0.1015
],
[
5.0109,
0.1158,
0.1515
],
[
3.5595,
-1.5821,
1.44
],
[
3.5814,
-0.3919,
0.4596
],
[
2.654,
3.2775,
0.5677
],
[
5.467,
1.1627,
1.0852
],
[
1.8... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4029,
0,
0
],
[
0,
6.6448,
0
],
[
0,
0,
4.4887999999999995
]
] | {
"object": {
"SMILES": "[NH][C](O)CC[C@@H](CN)CS",
"gap": 6.71032755333
},
"node": null
} |
[
[
3.7035,
-0.5212,
-0.7407
],
[
1.3943,
3.2589,
-1.0085
],
[
3.1271,
2.2891,
-2.6092
],
[
3.8506,
0.7862,
0.0032
],
[
2.3218,
2.0671,
-1.3257
],
[
2.0764,
4.6147,
-0.7632
],
[
3.2757,
1.901,
-0.2252
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4173,
0,
0
],
[
0,
6.8801,
0
],
[
0,
0,
4.6389
]
] | {
"object": {
"SMILES": "C/C(O)=N\\[C@H](C=O)CC(=O)O",
"gap": 5.50758433412
},
"node": null
} |
[
[
1.4471,
-1.6323,
2.0234
],
[
3.104,
-0.0351,
3.1143
],
[
3.4271,
-0.8754,
0.7445
],
[
5.4744,
-1.6717,
-1.3245
],
[
2.7204,
-0.8388,
1.8993
],
[
5.4517,
-0.4337,
-0.767
],
[
4.6665,
-0.1326,
0.4729
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4494,
0,
0
],
[
0,
5.2015,
0
],
[
0,
0,
7.443099999999999
]
] | {
"object": {
"SMILES": "CC(C)=CC(=O)C1=C[C@H](O)[C@H]2O[C@@H]2[C@@H]1O",
"gap": 4.6422622895300005
},
"node": null
} |
[
[
2.0962,
3.9396,
7.1417
],
[
4.5687,
3.5028,
7.5162
],
[
3.3908,
1.8651,
4.5686
],
[
3.2775,
2.1454,
5.8759
],
[
3.4329,
-0.6496,
4.6322
],
[
3.2504,
0.5373,
3.9717
],
[
3.2714,
-2.0147,
4.0037
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2098,
0,
0
],
[
0,
8.3412,
0
],
[
0,
0,
6.9613000000000005
]
] | {
"object": {
"SMILES": "CC(C)(O)/C=C/C1=CC(=O)[C@H]2O[C@@H]2C1=O",
"gap": 4.076265480490001
},
"node": null
} |
[
[
0.3319,
-0.0816,
-0.0556
],
[
-0.4658,
-1.2817,
0.4898
],
[
0.0241,
1.3078,
0.5481
],
[
-2.6183,
-2.5472,
0.0292
],
[
-1.9997,
-1.1684,
0.3294
],
[
0.3394,
1.4155,
2.0368
],
[
-2.5776,
-0.5057,
1.5162
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.845600000000001,
0,
0
],
[
0,
5.4721,
0
],
[
0,
0,
4.0049
]
] | {
"object": {
"SMILES": "[NH][C](O)CCC[C@H](N)CS",
"gap": 6.604203151635001
},
"node": null
} |
[
[
1.1559,
0.1373,
-0.6485
],
[
0.6039,
1.4376,
-0.0169
],
[
3.0606,
-1.5628,
-0.8253
],
[
2.2017,
-2.774,
-1.2099
],
[
2.3859,
-0.4825,
0.0428
],
[
0.3098,
1.3606,
1.4796
],
[
3.3319,
0.5872,
0.4365
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7138,
0,
0
],
[
0,
6.4571000000000005,
0
],
[
0,
0,
4.1564
]
] | {
"object": {
"SMILES": "N=C(O)CC[C@H](N)CCS",
"gap": 6.903528387185
},
"node": null
} |
[
[
2.2223,
1.2337,
-1.1104
],
[
1.4549,
0.4191,
2.9696
],
[
0.5281,
-0.6229,
2.3149
],
[
3.0089,
2.3747,
2.6864
],
[
3.0681,
0.466,
-0.1152
],
[
2.1807,
1.3109,
1.9409
],
[
-0.0429,
-1.6138,
3.3146
],
[
... | [
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
] | [
[
6.5891,
0,
0
],
[
0,
6.0584,
0
],
[
0,
0,
5.646599999999999
]
] | {
"object": {
"SMILES": "C/C(O)=N\\[C@H](CS)CCC(=N)O",
"gap": 6.723933245855
},
"node": null
} |
[
[
1.7716,
0.7807,
1.0214
],
[
1.5771,
-4.0254,
1.6129
],
[
2.7234,
-4.6826,
0.7821
],
[
2.6293,
0.5493,
-1.3352
],
[
3.2033,
-1.1127,
0.0493
],
[
3.6552,
-1.3251,
-1.4053
],
[
2.6112,
-2.3868,
0.56
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0557,
0,
0
],
[
0,
7.0236,
0
],
[
0,
0,
4.8151
]
] | {
"object": {
"SMILES": "CN1[CH]N=C2[N]C(=O)N3CCN=C3[C@@H]21",
"gap": 4.623214319995
},
"node": null
} |
[
[
0.9082,
0.2514,
-0.0408
],
[
5.0993,
-2.4209,
-0.0322
],
[
5.3336,
2.5122,
-0.1168
],
[
4.64,
3.7168,
-0.1321
],
[
3.0418,
-1.0666,
-0.0374
],
[
2.4062,
0.1287,
-0.051
],
[
4.4899,
-1.2176,
-0.0465
],
[... | [
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
] | [
[
6.135,
0,
0
],
[
0,
10.1389,
0
],
[
0,
0,
1.7479
]
] | {
"object": {
"SMILES": "C=C1C=C(C)c2nc(C(=O)O)ccc2C1=O",
"gap": 3.50482639444
},
"node": null
} |
[
[
2.9081,
-3.9851,
-2.7947
],
[
3.6934,
-2.672,
-2.8716
],
[
4.686,
-2.4985,
-1.7158
],
[
5.4904,
-1.1809,
-1.7719
],
[
4.6462,
0.0482,
-1.5903
],
[
4.5165,
1.0475,
-2.48
],
[
3.6892,
2.2261,
-2.274
],
[
... | [
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
] | [
[
4.6766,
0,
0
],
[
0,
13.779,
0
],
[
0,
0,
4.096900000000001
]
] | {
"object": {
"SMILES": "CCCC/C=C/C=C/[C@H](O)CCO",
"gap": 5.308941223255
},
"node": null
} |
[
[
4.2343,
4.7886,
-6.2929
],
[
3.1116,
4.7865,
-5.2882
],
[
2.435,
6.7339,
-1.6614
],
[
1.3477,
6.263,
-2.6343
],
[
5.5014,
3.4664,
-1.6292
],
[
5.6227,
2.1334,
-1.6579
],
[
3.83,
6.6566,
-2.2938
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1959,
0,
0
],
[
0,
7.7219,
0
],
[
0,
0,
6.3722
]
] | {
"object": {
"SMILES": "C/C=C1/[C@@H]2CCC[C@@]1(N)[C@@H]1C=CC(=O)N=C1C2",
"gap": 4.72389644468
},
"node": null
} |
[
[
13.1524,
1.069,
-8.8227
],
[
13.8567,
2.053,
-7.8802
],
[
13.0278,
2.58,
-6.6937
],
[
11.839,
3.5035,
-7.042
],
[
10.4928,
2.827,
-7.3757
],
[
9.8467,
2.0143,
-6.239
],
[
9.4385,
2.8455,
-5.0155
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2381,
0,
0
],
[
0,
8.4591,
0
],
[
0,
0,
10.4997
]
] | {
"object": {
"SMILES": "CCCCCCCC/C=C/C=C/[C@H](O)CCO",
"gap": 5.3497583008300005
},
"node": null
} |
[
[
1.2561,
1.6557,
0.2283
],
[
5.3464,
0.7443,
-1.0162
],
[
2.6031,
1.1517,
-0.2133
],
[
2.013,
-1.2765,
-0.5146
],
[
6.3341,
-2.0559,
-0.433
],
[
2.5705,
-2.4016,
0.3882
],
[
6.6058,
-3.3366,
-0.7083
],
[... | [
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
] | [
[
7.116,
0,
0
],
[
0,
7.9492,
0
],
[
0,
0,
4.4623
]
] | {
"object": {
"SMILES": "C/C=C1\\CCC2=NC(=O)C=C[C@H]2[C@@]1(C)N",
"gap": 4.721175306175001
},
"node": null
} |
[
[
-2.1159,
2.8624,
3.2088
],
[
-3.3264,
-0.7808,
2.524
],
[
6.4269,
-2.5144,
1.0668
],
[
-1.1248,
1.3021,
1.4397
],
[
-1.3349,
-0.1586,
4.0071
],
[
3.5751,
-0.5898,
1.1275
],
[
2.0991,
-0.93,
3.082
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.577200000000001,
0,
0
],
[
0,
7.2138,
0
],
[
0,
0,
4.553999999999999
]
] | {
"object": {
"SMILES": "CO/N=C/C1=CO[C@H]2C[C@H](C)[C@@H](C)C[C@@H]2C1=O",
"gap": 4.381032993050001
},
"node": null
} |
[
[
1.6064,
0.0317,
1.0301
],
[
7.8556,
-5.0358,
-3.7651
],
[
7.8799,
-2.6388,
-4.0687
],
[
8.9077,
-5.1669,
-4.6646
],
[
8.9328,
-2.7604,
-4.9706
],
[
4.5474,
-3.8146,
-1.0161
],
[
5.5061,
-4.5529,
-1.7566
]... | [
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
] | [
[
10.0077,
0,
0
],
[
0,
7.2204,
0
],
[
0,
0,
8.395
]
] | {
"object": {
"SMILES": "CO/N=C/c1ccc(-c2ccc(Cl)cc2)o1",
"gap": 3.85857440009
},
"node": null
} |
[
[
3.7468,
-2.4095,
-0.0106
],
[
5.8052,
6.3662,
-3.3508
],
[
6.5309,
5.7959,
-4.4071
],
[
5.1949,
5.5484,
-2.4088
],
[
6.6461,
4.414,
-4.5217
],
[
4.2375,
0.9165,
-0.7949
],
[
5.2964,
4.1528,
-2.5029
],
[... | [
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
] | [
[
3.9881,
0,
0
],
[
0,
10.2852,
0
],
[
0,
0,
6.1708
]
] | {
"object": {
"SMILES": "CO/N=C/c1c(N)oc2ccccc2c1=O",
"gap": 4.400080962585001
},
"node": null
} |
[
[
1.9306,
0.1924,
-1.0943
],
[
9.0473,
-2.512,
5.1983
],
[
8.0073,
-2.3905,
4.2809
],
[
9.5103,
-3.7668,
5.5973
],
[
4.6347,
-3.6264,
1.296
],
[
5.5501,
-4.3537,
2.0992
],
[
7.8662,
-4.8054,
4.1364
],
[
... | [
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
] | [
[
9.2637,
0,
0
],
[
0,
7.732100000000001,
0
],
[
0,
0,
8.3317
]
] | {
"object": {
"SMILES": "CO/N=C/c1ccc(-c2cccc(Cl)c2)o1",
"gap": 3.9021126161699993
},
"node": null
} |
[
[
1.2579,
0.8463,
-1.3311
],
[
5.8179,
2.5387,
-2.2009
],
[
-1.1123,
-2.3106,
2.0256
],
[
0.2887,
-2.0533,
2.0884
],
[
-1.5793,
-1.5883,
0.9685
],
[
1.8524,
-0.6135,
0.6851
],
[
3.599,
0.6199,
-0.3974
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.452,
0,
0
],
[
0,
6.462300000000001,
0
],
[
0,
0,
6.0017
]
] | {
"object": {
"SMILES": "CO/N=C/C(C)=C/c1ccco1",
"gap": 3.95109310926
},
"node": null
} |
[
[
2.3887,
1.3193,
-0.303
],
[
4.161,
-3.1075,
4.3125
],
[
3.6984,
-2.32,
3.304
],
[
5.5715,
-3.357,
4.4556
],
[
4.224,
-0.9296,
1.2968
],
[
4.6056,
-1.721,
2.3571
],
[
6.4595,
-2.8114,
3.5894
],
[
6.0... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.319100000000001,
0,
0
],
[
0,
5.9259,
0
],
[
0,
0,
6.6155
]
] | {
"object": {
"SMILES": "CON/C=C1\\C=CC=C(F)C1=O",
"gap": 3.344279222645
},
"node": null
} |
[
[
2.6187,
-0.9074,
-1.2977
],
[
5.1934,
1.6717,
1.5952
],
[
6.396,
2.1243,
2.0237
],
[
7.7392,
3.5855,
3.662
],
[
7.3282,
4.4247,
4.7254
],
[
5.0532,
0.7573,
0.4901
],
[
6.5933,
3.0351,
3.1146
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7401,
0,
0
],
[
0,
7.2832,
0
],
[
0,
0,
8.6208
]
] | {
"object": {
"SMILES": "CO/N=C/C=C/c1ccc([N+](=O)[O-])o1",
"gap": 3.3524426381600003
},
"node": null
} |
[
[
10.316,
3.4776,
-4.8988
],
[
6.6912,
-3.0825,
-3.8295
],
[
6.0651,
-2.3161,
-2.7439
],
[
7.6504,
-2.3101,
-4.4219
],
[
5.8404,
-1.0283,
-3.124
],
[
8.3712,
2.6182,
-3.5174
],
[
8.9376,
2.8161,
-4.9377
],
... | [
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
] | [
[
5.7905999999999995,
0,
0
],
[
0,
8.1263,
0
],
[
0,
0,
4.9353
]
] | {
"object": {
"SMILES": "C[C@@H]1CC(=O)N2C(=N1)N[C@H]1[CH][CH]C=C[C@H]12",
"gap": 4.095313450025
},
"node": null
} |
[
[
-2.4562,
7.8555,
-1.9234
],
[
-3.3177,
7.0097,
-2.8714
],
[
2.0112,
0.6418,
-3.4327
],
[
1.1641,
1.0617,
-4.4235
],
[
-1.5832,
6.8173,
-1.2026
],
[
-2.349,
5.9242,
-3.3509
],
[
0.9006,
3.2294,
-0.8902
],
... | [
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
] | [
[
6.9328,
0,
0
],
[
0,
8.652800000000001,
0
],
[
0,
0,
5.365
]
] | {
"object": {
"SMILES": "O=C1C=CN=C2N=C(N3CCCC3)C(F)=C[C@H]12",
"gap": 3.60822965763
},
"node": null
} |
[
[
0.9729,
-0.2998,
0.692
],
[
4.7832,
0.137,
0.2815
],
[
4.7468,
1.5888,
0.8193
],
[
3.4818,
-0.6089,
0.604
],
[
3.3016,
2.1349,
0.9001
],
[
2.1295,
-0.625,
-1.5354
],
[
1.3107,
0.2217,
-2.5608
],
[
2... | [
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
] | [
[
6.0113,
0,
0
],
[
0,
4.8961,
0
],
[
0,
0,
6.785
]
] | {
"object": {
"SMILES": "C[C@]12CCCC[C@]13O[C@@H]3C(=O)[C@@H](C(=N)O)C2",
"gap": 5.224585929600001
},
"node": null
} |
[
[
1.7498,
0.2224,
-1.5693
],
[
4.0453,
1.1811,
-2.0397
],
[
2.6077,
2.2657,
0.6162
],
[
3.197,
0.3499,
-1.064
],
[
3.2047,
0.843,
0.407
],
[
4.5955,
0.9248,
1.1336
],
[
4.8941,
2.4466,
1.2735
],
[
5.6... | [
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
] | [
[
5.7304,
0,
0
],
[
0,
5.7027,
0
],
[
0,
0,
5.4468
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1C(=O)O",
"gap": 6.34569499366
},
"node": null
} |
[
[
1.2771,
-1.2788,
0.6854
],
[
3.0123,
-2.3655,
-1.6852
],
[
3.0851,
0.5261,
0.9384
],
[
4.5904,
-0.411,
-1.1817
],
[
2.5848,
-0.7066,
0.2035
],
[
3.3275,
-1.1744,
-0.8176
],
[
4.5859,
0.4373,
1.2701
],
[... | [
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
] | [
[
6.7579,
0,
0
],
[
0,
4.537100000000001,
0
],
[
0,
0,
7.0581
]
] | {
"object": {
"SMILES": "CC1=C(C)C[C@@H]2C(O)=N[C@@H](C(=O)O)[C@@H]2C1",
"gap": 6.416444594790001
},
"node": null
} |
[
[
-0.9533,
-0.4901,
-0.0609
],
[
0.1403,
-1.1122,
-0.5132
],
[
-0.8259,
0.7771,
0.7495
],
[
1.5158,
-0.5879,
-0.1782
],
[
0.2652,
1.6991,
0.1705
],
[
1.5888,
0.9659,
-0.2036
],
[
-0.1732,
2.357,
-1.1783
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9406,
0,
0
],
[
0,
6.6705000000000005,
0
],
[
0,
0,
4.8704
]
] | {
"object": {
"SMILES": "O=C(O)[C@H]1N=C(O)[C@@H]2CC=CC[C@H]12",
"gap": 6.759308046419999
},
"node": null
} |
[
[
-0.3076,
1.2746,
1.0337
],
[
-1.3005,
0.1839,
-0.9537
],
[
0.8575,
1.4865,
0.4105
],
[
0.0526,
0.4224,
-1.6783
],
[
-1.0437,
0.0351,
0.5731
],
[
1.1999,
0.4497,
-0.6294
],
[
-0.1333,
-1.2264,
0.7614
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.471500000000001,
0,
0
],
[
0,
5.8083,
0
],
[
0,
0,
6.319800000000001
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2",
"gap": 6.378348655720001
},
"node": null
} |
[
[
0.0269,
0.0981,
-0.838
],
[
1.085,
-0.6468,
-1.6395
],
[
5.9726,
-2.638,
2.2726
],
[
5.1348,
-0.5925,
0.9749
],
[
7.1139,
-3.1597,
3.1006
],
[
4.0328,
-1.193,
0.4857
],
[
7.1676,
-0.4447,
2.2774
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.9373,
0,
0
],
[
0,
5.163,
0
],
[
0,
0,
6.7198
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/C1=C[C@H](O)C(O)=CC1",
"gap": 4.699406198135
},
"node": null
} |
[
[
3.9719,
-0.2262,
0.8317
],
[
2.6591,
0.0927,
0.092
],
[
3.17,
0.8598,
-2.2723
],
[
2.6749,
2.5298,
-0.611
],
[
3.3604,
1.8538,
-3.2249
],
[
2.8649,
3.535,
-1.5551
],
[
3.5489,
6.38,
-4.6076
],
[
2.8... | [
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
] | [
[
4.1387,
0,
0
],
[
0,
9.3463,
0
],
[
0,
0,
9.0229
]
] | {
"object": {
"SMILES": "CCc1ccc(C2=N[C@H]([C](O)[N]O)CO2)cc1",
"gap": 4.62049318149
},
"node": null
} |
[
[
1.2026,
-3.5972,
2.8365
],
[
9.7852,
-3.474,
3.5868
],
[
9.7322,
-3.5485,
2.1939
],
[
8.6586,
-3.0668,
4.3079
],
[
8.5583,
-3.2184,
1.5189
],
[
7.4836,
-2.7362,
3.6399
],
[
4.8884,
-2.1816,
-0.2885
],
[... | [
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
] | [
[
10.3696,
0,
0
],
[
0,
3.4357,
0
],
[
0,
0,
6.3344000000000005
]
] | {
"object": {
"SMILES": "CN(O)C(=O)[C@@H]1COC(c2ccccc2)=N1",
"gap": 4.79464604581
},
"node": null
} |
[
[
0.8178,
1.2645,
-0.5916
],
[
6.0827,
2.7922,
1.486
],
[
2.3029,
0.9575,
-0.8094
],
[
3.2235,
2.0762,
-0.303
],
[
5.649,
2.891,
0.035
],
[
4.7134,
1.7708,
-0.4637
],
[
6.483,
2.1161,
-1.9586
],
[
7.3... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1532,
0,
0
],
[
0,
3.8509,
0
],
[
0,
0,
5.8147
]
] | {
"object": {
"SMILES": "CCC[C@H]1NC(=N)O[C@@H]1C",
"gap": 7.790619539814999
},
"node": null
} |
[
[
1.9134,
0.6685,
-1.6274
],
[
3.0218,
-0.0449,
4.4363
],
[
1.7013,
0.514,
-0.1178
],
[
3.2697,
0.0236,
2.9261
],
[
2.7236,
1.281,
0.7234
],
[
2.5135,
1.1571,
2.2464
],
[
2.9893,
3.3566,
1.7786
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6443000000000003,
0,
0
],
[
0,
6.0494,
0
],
[
0,
0,
7.107799999999999
]
] | {
"object": {
"SMILES": "CC[C@H]1NC(=N)O[C@@H]1CC",
"gap": 7.779734985795
},
"node": null
} |
[
[
3.7877,
-3.1857,
1.9422
],
[
6.5583,
1.0769,
-2.8353
],
[
4.689,
-1.9613,
1.7505
],
[
6.8102,
2.0193,
-1.6523
],
[
3.8844,
-0.6625,
1.5986
],
[
5.7431,
1.9538,
-0.5482
],
[
4.7069,
0.6256,
1.401
],
[
... | [
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
] | [
[
4.8956,
0,
0
],
[
0,
7.1516,
0
],
[
0,
0,
7.3617
]
] | {
"object": {
"SMILES": "CCC[C@H]1NC(=N)O[C@@H]1CCC",
"gap": 7.69537969214
},
"node": null
} |
[
[
3.0604,
-1.0066,
-0.8644
],
[
3.5363,
2.6071,
2.2115
],
[
2.5414,
0.0964,
0.0634
],
[
2.8515,
2.5496,
0.8501
],
[
3.3246,
1.3962,
-0.0569
],
[
3.1506,
3.286,
-1.352
],
[
3.1148,
3.9576,
-2.4294
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1346999999999996,
0,
0
],
[
0,
6.8763,
0
],
[
0,
0,
5.2239
]
] | {
"object": {
"SMILES": "CC[C@H]1OC(=N)N[C@@H]1C",
"gap": 7.812388647855
},
"node": null
} |
[
[
0.8451,
0.1409,
0.0015
],
[
5.1336,
0.2384,
2.1338
],
[
2.3763,
0.1449,
0.0601
],
[
4.4885,
-0.7843,
1.2166
],
[
2.9476,
-0.7562,
1.1563
],
[
3.7356,
-2.9381,
1.4763
],
[
3.8232,
-4.1757,
1.7475
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8125,
0,
0
],
[
0,
5.905,
0
],
[
0,
0,
4.0609
]
] | {
"object": {
"SMILES": "CC[C@H]1NC(=N)O[C@@H]1C",
"gap": 7.779734985795001
},
"node": null
} |
[
[
0.7994,
0.17,
-0.123
],
[
7.184,
-5.2368,
0.3103
],
[
2.3272,
0.0946,
-0.0387
],
[
2.84,
-1.2848,
0.3942
],
[
4.3692,
-1.3668,
0.4868
],
[
4.877,
-2.7478,
0.9229
],
[
6.9258,
-4.236,
1.4214
],
[
6.4... | [
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
] | [
[
8.812000000000001,
0,
0
],
[
0,
7.3273,
0
],
[
0,
0,
4.3759
]
] | {
"object": {
"SMILES": "CCCCC[C@H]1NC(=N)O[C@@H]1C",
"gap": 7.79334067832
},
"node": null
} |
[
[
1.0068,
-0.2608,
0.0594
],
[
3.165,
-0.6901,
1.2779
],
[
3.99,
-0.9209,
-3.4885
],
[
3.9134,
-2.3088,
-3.5064
],
[
3.7176,
1.3378,
-2.4262
],
[
2.9812,
-2.2347,
-1.2796
],
[
3.5774,
-0.1692,
-2.3807
],
... | [
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
] | [
[
4.2498,
0,
0
],
[
0,
8.5931,
0
],
[
0,
0,
6.5167
]
] | {
"object": {
"SMILES": "CC1(C)c2cc(O)ccc2C[C@H](S)[C@H]1N",
"gap": 5.730717691530001
},
"node": null
} |
[
[
2.4251,
-1.2787,
-0.5737
],
[
6.542,
2.8601,
-1.6048
],
[
4.8354,
2.106,
-3.2914
],
[
2.7462,
-0.0054,
0.2187
],
[
2.3228,
4.947,
-0.5262
],
[
2.6638,
6.1354,
-1.163
],
[
2.6405,
2.515,
0.0286
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6731,
0,
0
],
[
0,
10.0962,
0
],
[
0,
0,
5.0373
]
] | {
"object": {
"SMILES": "CC[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N",
"gap": 5.73615996854
},
"node": null
} |
[
[
0.9885,
-0.1034,
0.1935
],
[
3.1456,
-0.5402,
1.408
],
[
3.9368,
-0.7779,
-3.3754
],
[
3.8787,
-2.1671,
-3.3815
],
[
3.6503,
1.4872,
-2.3288
],
[
2.9754,
-2.0872,
-1.1432
],
[
3.5295,
-0.0214,
-2.269
],
... | [
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
] | [
[
4.2092,
0,
0
],
[
0,
8.2979,
0
],
[
0,
0,
6.5193
]
] | {
"object": {
"SMILES": "CC1(C)c2cc(O)ccc2C[C@H](O)[C@H]1N",
"gap": 5.74160224555
},
"node": null
} |
[
[
-1.4546,
0.2306,
1.1607
],
[
-1.0331,
-1.0425,
0.7723
],
[
-0.6577,
1.347,
0.9036
],
[
0.1943,
-1.2019,
0.127
],
[
0.579,
1.2183,
0.2603
],
[
0.9591,
-0.0714,
-0.1071
],
[
1.4779,
2.4192,
-0.0417
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8948,
0,
0
],
[
0,
8.9452,
0
],
[
0,
0,
3.4341
]
] | {
"object": {
"SMILES": "OC1=N[C@H]2NON[C@@H]2N[C@@H]1c1ccccc1F",
"gap": 5.09397128136
},
"node": null
} |
[
[
1.6965,
-0.0325,
-0.9857
],
[
5.3377,
0.1433,
-1.0375
],
[
5.0042,
1.503,
-0.8037
],
[
4.1518,
-0.5549,
-1.1141
],
[
3.6194,
1.5932,
-0.752
],
[
2.7213,
2.7681,
-0.4929
],
[
1.6436,
4.036,
1.1908
],
[
... | [
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,
1,
1,
1,
1
] | [
[
5.367699999999999,
0,
0
],
[
0,
8.2232,
0
],
[
0,
0,
5.5527
]
] | {
"object": {
"SMILES": "Cn1cccc1[C@H]1N[C@H]2NON[C@@H]2N=C1O",
"gap": 5.907591694354999
},
"node": null
} |
[
[
-0.5507,
1.167,
1.0809
],
[
0.9618,
-0.0245,
-0.3771
],
[
-1.324,
0.0194,
1.2248
],
[
0.1991,
-1.187,
-0.2387
],
[
0.6035,
1.1587,
0.2824
],
[
-0.9327,
-1.1431,
0.5641
],
[
1.4725,
2.4016,
0.1615
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.428599999999999,
0,
0
],
[
0,
9.1666,
0
],
[
0,
0,
3.3078000000000003
]
] | {
"object": {
"SMILES": "OC1=N[C@H]2NON[C@@H]2N[C@@H]1c1ccc(F)cc1",
"gap": 5.00145257219
},
"node": null
} |
[
[
1.3469,
-0.038,
1.271
],
[
0.5922,
-1.1979,
1.104
],
[
0.9982,
1.1452,
0.6142
],
[
-0.8858,
-0.0124,
-0.4017
],
[
-0.5321,
-1.1917,
0.2669
],
[
-0.1157,
1.1328,
-0.2138
],
[
-1.3982,
-2.4347,
0.1148
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4125,
0,
0
],
[
0,
9.1846,
0
],
[
0,
0,
3.3362999999999996
]
] | {
"object": {
"SMILES": "OC1=N[C@H]2NON[C@@H]2N[C@@H]1c1cccc(F)c1",
"gap": 4.99056801817
},
"node": null
} |
[
[
0.8069,
-0.3103,
-0.3198
],
[
1.89,
-0.6999,
1.9217
],
[
4.6437,
-2.5793,
1.3782
],
[
2.5838,
-3.7193,
0.5385
],
[
4.5154,
-1.4167,
0.4336
],
[
2.66,
-2.7417,
-0.6446
],
[
4.0291,
-4.6786,
2.4199
],
[
... | [
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
] | [
[
5.3259,
0,
0
],
[
0,
8.7993,
0
],
[
0,
0,
4.9011
]
] | {
"object": {
"SMILES": "CC(C)(O)[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.265403007175
},
"node": null
} |
[
[
2.2343,
-0.3771,
-1.7692
],
[
2.723,
-2.7323,
2.2075
],
[
3.5062,
-3.4394,
-0.0611
],
[
3.0608,
-1.284,
1.9839
],
[
4.2175,
-2.0807,
-0.1169
],
[
2.5098,
-5.0767,
1.6331
],
[
2.0788,
-0.6773,
-0.2847
],
... | [
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
] | [
[
4.176699999999999,
0,
0
],
[
0,
8.1515,
0
],
[
0,
0,
5.502
]
] | {
"object": {
"SMILES": "CC(=O)[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.27356642269
},
"node": null
} |
[
[
2.9926,
-1.8637,
1.0825
],
[
3.8907,
-1.3832,
-0.0469
],
[
6.4519,
2.1979,
0.7399
],
[
7.3842,
-0.0865,
0.3439
],
[
5.327,
2.0027,
-0.2392
],
[
6.5412,
-0.089,
-0.9377
],
[
8.4227,
1.573,
1.9988
],
[
... | [
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
] | [
[
8.647499999999999,
0,
0
],
[
0,
5.9984,
0
],
[
0,
0,
5.1084
]
] | {
"object": {
"SMILES": "CCO[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.26812414568
},
"node": null
} |
[
[
1.0738,
0.1907,
0.5334
],
[
4.6359,
2.0612,
-1.1103
],
[
2.5545,
-1.2878,
-0.9287
],
[
3.6357,
-1.2257,
-1.9683
],
[
5.1609,
-0.0944,
-3.4722
],
[
2.3801,
0.0706,
-0.2385
],
[
3.6067,
1.2689,
-1.932
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.615,
0,
0
],
[
0,
5.166,
0
],
[
0,
0,
6.5839
]
] | {
"object": {
"SMILES": "C[C@@H]1O[C@@H](C)CC=C1/C=N/O",
"gap": 5.254518453155001
},
"node": null
} |
[
[
1.1215,
-0.6399,
-0.101
],
[
4.6363,
4.5914,
-1.6733
],
[
2.0762,
2.3734,
-0.2208
],
[
2.9106,
1.1617,
0.0801
],
[
2.718,
3.2835,
-1.2721
],
[
3.5446,
-1.1272,
0.4516
],
[
2.522,
-0.1299,
0.1329
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.133,
0,
0
],
[
0,
9.5157,
0
],
[
0,
0,
3.456
]
] | {
"object": {
"SMILES": "COCC/C=C(C)/C=N/O",
"gap": 5.29533553073
},
"node": null
} |
[
[
2.119,
0.4792,
1.6229
],
[
1.8112,
-3.977,
1.2015
],
[
3.0919,
-3.5866,
-0.9139
],
[
1.543,
-2.5115,
1.4134
],
[
2.487,
-2.1764,
-0.891
],
[
2.7227,
-5.9195,
0.0785
],
[
2.5102,
-4.4782,
0.1638
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6919999999999997,
0,
0
],
[
0,
9.588,
0
],
[
0,
0,
4.3688
]
] | {
"object": {
"SMILES": "CO[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.276287561195
},
"node": null
} |
[
[
1.02,
0.0929,
-0.4774
],
[
5.9804,
-0.5638,
-2.2745
],
[
5.8969,
-2.0675,
-2.2598
],
[
5.2629,
-0.1613,
-0.9589
],
[
4.7811,
-3.9351,
-1.0841
],
[
2.9179,
-1.2207,
-0.9409
],
[
5.0482,
-2.5279,
-1.3211
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6174,
0,
0
],
[
0,
6.7793,
0
],
[
0,
0,
3.7672
]
] | {
"object": {
"SMILES": "COC[C@@H]1CCC=C1/C=N/O",
"gap": 5.137509497440001
},
"node": null
} |
[
[
1.8317,
-0.4107,
0.2806
],
[
6.8782,
2.6559,
-0.974
],
[
7.3255,
0.3811,
-0.1059
],
[
5.4525,
2.3731,
-0.9132
],
[
5.9801,
-0.0342,
-0.7215
],
[
9.2146,
2.0395,
-0.6709
],
[
3.5295,
0.785,
-0.8307
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.816099999999999,
0,
0
],
[
0,
4.6784,
0
],
[
0,
0,
2.9311
]
] | {
"object": {
"SMILES": "COCC1=CC=C(/C=N/O)CC1",
"gap": 4.073544341985
},
"node": null
} |
[
[
1.2365,
-0.3717,
0.6021
],
[
3.707,
-0.7016,
1.068
],
[
3.0333,
-2.0007,
-3.2311
],
[
3.5017,
0.4121,
-3.6584
],
[
2.7586,
-1.7831,
-1.7718
],
[
3.2397,
0.6157,
-2.1915
],
[
3.6122,
-1.3584,
-5.4947
],
... | [
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
] | [
[
4.2381,
0,
0
],
[
0,
4.6663,
0
],
[
0,
0,
10.2525
]
] | {
"object": {
"SMILES": "CC(C)C1=CCC(/C=N/O)=CC1",
"gap": 5.24635503764
},
"node": null
} |
[
[
3.1618,
-1.7711,
1.6506
],
[
3.3324,
5.6658,
6.3532
],
[
3.4984,
2.3229,
2.7791
],
[
2.651,
1.3431,
1.9404
],
[
2.665,
3.0983,
3.806
],
[
3.4601,
0.6386,
0.8906
],
[
3.4985,
4.0751,
4.6266
],
[
4.54... | [
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
] | [
[
3.9135999999999997,
0,
0
],
[
0,
9.9295,
0
],
[
0,
0,
8.748000000000001
]
] | {
"object": {
"SMILES": "COCCCC/C=C(C)/C=N/O",
"gap": 5.295335530730001
},
"node": null
} |
[
[
1.9756,
0.0072,
-1.2294
],
[
1.8195,
-0.2567,
0.0684
],
[
2.179,
-1.6836,
2.9817
],
[
3.2017,
-1.4113,
1.8722
],
[
2.1836,
-0.5584,
4.0249
],
[
2.5083,
1.0045,
2.0888
],
[
1.8515,
1.9747,
4.2051
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3496,
0,
0
],
[
0,
5.7348,
0
],
[
0,
0,
8.885
]
] | {
"object": {
"SMILES": "C=C[C@H]1C=C(/C=N/O)CCC1",
"gap": 5.1701631595
},
"node": null
} |
[
[
1.3347,
2.3213,
-0.1955
],
[
5.6024,
1.2878,
-3.5726
],
[
4.9667,
1.9234,
-2.3683
],
[
4.6205,
-0.546,
-2.4387
],
[
5.9217,
-0.9111,
-4.6704
],
[
2.8656,
0.9094,
-1.2959
],
[
5.4241,
-0.0445,
-3.6193
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7503,
0,
0
],
[
0,
6.9663,
0
],
[
0,
0,
6.1657
]
] | {
"object": {
"SMILES": "COC[C@@H]1CC=C(/C=N/O)C1",
"gap": 5.19193226754
},
"node": null
} |
[
[
3.2943,
-1.7501,
0.6253
],
[
5.7258,
1.9532,
4.2175
],
[
5.1308,
-0.4228,
4.7416
],
[
5.2668,
2.2776,
5.6138
],
[
4.3638,
-0.023,
6.0119
],
[
3.6731,
0.9453,
3.1048
],
[
3.0111,
-0.2434,
2.4155
],
[
... | [
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
] | [
[
4.8103,
0,
0
],
[
0,
5.924300000000001,
0
],
[
0,
0,
10.471499999999999
]
] | {
"object": {
"SMILES": "COCC[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.276287561195
},
"node": null
} |
[
[
7.8097,
2.0822,
-2.9543
],
[
8.819,
-5.4893,
1.0703
],
[
6.9846,
-6.9688,
0.2262
],
[
8.1939,
-4.2416,
0.5118
],
[
6.1835,
-5.675,
0.0229
],
[
7.5514,
-0.1179,
-2.1671
],
[
6.4924,
-1.0737,
-1.6365
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.617,
0,
0
],
[
0,
13.806700000000001,
0
],
[
0,
0,
5.9215
]
] | {
"object": {
"SMILES": "COCCOC[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.273566422689999
},
"node": null
} |
[
[
4.467,
-3.0619,
-3.6624
],
[
2.1053,
-0.3557,
0.0899
],
[
4.7517,
-3.1854,
2.5706
],
[
5.529,
-4.3749,
0.5103
],
[
5.1471,
-1.8299,
2.0505
],
[
6.2271,
-3.0563,
0.1431
],
[
4.4757,
-5.5892,
2.5053
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5336,
0,
0
],
[
0,
9.184099999999999,
0
],
[
0,
0,
7.758900000000001
]
] | {
"object": {
"SMILES": "COC[C@H](OC)[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.26812414568
},
"node": null
} |
[
[
0.1899,
0.1677,
0.2179
],
[
0.9111,
-1.2751,
-2.8328
],
[
0.8618,
1.2271,
-2.9259
],
[
2.0664,
-1.3267,
-1.8713
],
[
2.2242,
1.1875,
-2.2151
],
[
-0.7577,
-0.2449,
-4.2507
],
[
2.4811,
-0.0403,
1.3575
],
... | [
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
] | [
[
6.1914,
0,
0
],
[
0,
4.3739,
0
],
[
0,
0,
8.1647
]
] | {
"object": {
"SMILES": "C[C@]1([C@H]2CC=C(/C=N/O)CC2)CO1",
"gap": 5.273566422689999
},
"node": null
} |
[
[
0.7781,
0.2079,
0.9212
],
[
3.3625,
-1.4237,
-2.5708
],
[
3.3747,
3.0479,
0.9902
],
[
2.5723,
1.871,
3.0522
],
[
3.9587,
1.8057,
0.3793
],
[
3.357,
0.6465,
2.5473
],
[
2.2376,
4.3745,
2.6664
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0201,
0,
0
],
[
0,
8.2165,
0
],
[
0,
0,
8.2151
]
] | {
"object": {
"SMILES": "CO/N=C(/C)[C@H]1CC=C(/C=N/O)CC1",
"gap": 5.273566422690001
},
"node": null
} |
[
[
0.4019,
1.3679,
-0.3201
],
[
-1.0315,
1.0977,
0.1595
],
[
1.3418,
0.304,
0.2379
],
[
-2.7477,
-0.7983,
0.117
],
[
-0.3649,
-1.2808,
-0.1549
],
[
-1.35,
-0.38,
0.0491
],
[
-3.0951,
-2.0027,
0.3982
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.997299999999999,
0,
0
],
[
0,
5.419700000000001,
0
],
[
0,
0,
2.7526
]
] | {
"object": {
"SMILES": "O/N=C/C1=COCCC1",
"gap": 4.9524720791000005
},
"node": null
} |
[
[
1.4694,
0.3941,
-0.1631
],
[
6.482,
-2.9685,
7.0976
],
[
5.4287,
-5.1749,
6.5254
],
[
5.2314,
0.9876,
4.4838
],
[
1.9246,
-1.8248,
1.0962
],
[
2.7542,
-1.2545,
2.001
],
[
3.3425,
-3.2842,
3.3723
],
[
... | [
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
] | [
[
6.766,
0,
0
],
[
0,
7.7623,
0
],
[
0,
0,
8.8552
]
] | {
"object": {
"SMILES": "COc1cc(N(C)C)ccc1/C=C/C(C)=O",
"gap": 3.785103660455
},
"node": null
} |
[
[
-1.4161,
-0.671,
0.1241
],
[
-0.5515,
-1.7451,
-0.1181
],
[
-0.8752,
0.5918,
0.318
],
[
0.822,
-1.5461,
-0.1616
],
[
0.9649,
2.1975,
0.4832
],
[
0.5136,
0.8285,
0.2868
],
[
1.3863,
-0.2718,
0.0399
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.038,
0,
0
],
[
0,
8.5521,
0
],
[
0,
0,
2.1008
]
] | {
"object": {
"SMILES": "N=C(N)N/N=C/c1ccccc1N",
"gap": 4.179668743680001
},
"node": null
} |
[
[
-0.3039,
1.3456,
0.152
],
[
1.6654,
-0.3635,
-0.9681
],
[
-1.924,
-0.4812,
0.3247
],
[
2.807,
2.9953,
-0.4785
],
[
-0.5914,
-0.0346,
-0.0408
],
[
0.4019,
-0.8906,
-0.6023
],
[
0.9302,
1.8202,
-0.2051
],
... | [
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,
1,
1
] | [
[
9.0978,
0,
0
],
[
0,
8.9365,
0
],
[
0,
0,
2.17
]
] | {
"object": {
"SMILES": "N=C(N)N/N=C/c1cc2c(cc1N)OCO2",
"gap": 3.94020855524
},
"node": null
} |
[
[
1.4143,
-0.9289,
-0.1466
],
[
4.7929,
4.2339,
-1.4001
],
[
3.4569,
4.9644,
-1.1857
],
[
4.5886,
2.7174,
-1.5456
],
[
1.3224,
5.0168,
0.2646
],
[
3.4399,
0.631,
-0.5205
],
[
2.7114,
4.4046,
0.037
],
[
... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
6.178,
0,
0
],
[
0,
7.5725,
0
],
[
0,
0,
4.5602
]
] | {
"object": {
"SMILES": "C[C@]12C[C@H]3CCC[C@H]4CC(=O)O[C@@H](O1)[C@]34OO2",
"gap": 6.37834865572
},
"node": null
} |
[
[
2.3877,
-3.1083,
-3.9168
],
[
7.4739,
-0.9022,
-2.1717
],
[
7.292,
0.266,
-1.1896
],
[
4.8569,
-3.5317,
-3.4233
],
[
3.7793,
-2.482,
-3.8428
],
[
6.1543,
-1.6559,
-2.3074
],
[
6.2019,
-2.854,
-3.2377
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6239,
0,
0
],
[
0,
6.500500000000001,
0
],
[
0,
0,
4.8464
]
] | {
"object": {
"SMILES": "C[C@@H]1CC(=O)[C@H]2CCC(O)=N[C@@H]2N1",
"gap": 5.578333935250001
},
"node": null
} |
[
[
1.5447,
0.7845,
-0.3495
],
[
0.3146,
0.7382,
0.5601
],
[
6.2333,
0.2508,
1.316
],
[
4.7182,
0.1109,
1.0722
],
[
2.5456,
1.9143,
-0.0173
],
[
3.9186,
1.1849,
1.8236
],
[
1.8808,
3.2806,
-0.3126
],
[
... | [
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,
1,
1,
1,
1
] | [
[
8.7544,
0,
0
],
[
0,
5.5866,
0
],
[
0,
0,
4.7131
]
] | {
"object": {
"SMILES": "NCC[C@H](/N=C(/O)[C@H](N)CN)C(=O)O",
"gap": 6.37290637871
},
"node": null
} |
[
[
1.7797,
-1.2545,
-0.4604
],
[
0.7922,
-2.141,
0.3105
],
[
5.4777,
0.3981,
1.4901
],
[
1.9683,
0.1546,
0.1315
],
[
4.4703,
1.5416,
1.2189
],
[
3.0394,
0.9495,
-0.6229
],
[
5.166,
2.8841,
1.5389
],
[
... | [
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,
1,
1,
1,
1
] | [
[
7.4604,
0,
0
],
[
0,
6.8361,
0
],
[
0,
0,
4.8998
]
] | {
"object": {
"SMILES": "NCC[C@H](N)/C(O)=N\\[C@@H](CN)C(=O)O",
"gap": 6.255897422995001
},
"node": null
} |
[
[
1.713,
2.2036,
0.4105
],
[
1.754,
-1.2653,
-1.5173
],
[
1.0061,
3.5101,
0.0206
],
[
1.1292,
-1.9579,
-2.7375
],
[
0.9334,
1.3127,
1.4014
],
[
0.8645,
-1.2566,
-0.2435
],
[
1.7042,
-0.007,
1.6347
],
[
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
3.6659,
0,
0
],
[
0,
9.1548,
0
],
[
0,
0,
6.8757
]
] | {
"object": {
"SMILES": "NCC[C@H](/N=C(/O)[C@@H](N)CCN)C(=O)O",
"gap": 6.3810697942250005
},
"node": null
} |
[
[
3.9535,
1.3314,
-3.131
],
[
4.3402,
-5.3318,
1.2061
],
[
4.6259,
-7.996,
-2.0263
],
[
5.1574,
0.6266,
-2.4974
],
[
4.9377,
-0.8784,
-2.2993
],
[
6.1449,
-1.5903,
-1.6566
],
[
6.2551,
-4.0051,
-2.4374
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9692000000000003,
0,
0
],
[
0,
13.0107,
0
],
[
0,
0,
6.1093
]
] | {
"object": {
"SMILES": "CCCCc1ccc(N(C)[CH][N]O)c(C)c1",
"gap": 5.11029811239
},
"node": null
} |
[
[
0.2981,
-0.0672,
0.4106
],
[
-0.36,
-1.2963,
-0.2302
],
[
1.7618,
-0.3316,
0.8232
],
[
-2.1689,
0.008,
-1.542
],
[
-1.8592,
-1.1382,
-0.5647
],
[
2.4114,
0.8873,
1.4248
],
[
-2.4905,
-2.3632,
-1.0671
],
... | [
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
] | [
[
6.7381,
0,
0
],
[
0,
5.4475999999999996,
0
],
[
0,
0,
6.417
]
] | {
"object": {
"SMILES": "N[C@H](CS)CCC/C(O)=N\\O",
"gap": 6.685837306785
},
"node": null
} |
[
[
2.402,
-3.3629,
-0.2476
],
[
11.0513,
-0.0264,
0.8259
],
[
6.4538,
-0.7215,
-0.5507
],
[
4.9153,
-0.7518,
-0.6422
],
[
5.4252,
-0.8062,
1.7027
],
[
3.8463,
-3.7815,
-0.0457
],
[
6.7824,
-0.6048,
0.9731
],... | [
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
] | [
[
9.778699999999999,
0,
0
],
[
0,
8.1919,
0
],
[
0,
0,
4.1464
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H](N)[C@@H]1CC[C@@H](NC(C)=N)C1",
"gap": 5.8477266472450005
},
"node": null
} |
[
[
0.1055,
-0.3674,
-0.3008
],
[
-0.1089,
0.9855,
0.3927
],
[
1.5981,
-0.6882,
-0.4221
],
[
-2.5211,
0.4975,
1.1932
],
[
-1.5722,
1.4553,
0.4337
],
[
-1.5934,
2.8422,
0.9059
],
[
3.5059,
-2.2868,
-1.2828
],
... | [
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3483,
0,
0
],
[
0,
6.5802,
0
],
[
0,
0,
5.9891000000000005
]
] | {
"object": {
"SMILES": "N[C@H](CS)CCCS([O])([O])O",
"gap": 7.072238974495
},
"node": null
} |
[
[
0.9438,
-0.3786,
-0.1911
],
[
0.7249,
-2.9688,
-0.0968
],
[
0.9112,
-1.9046,
-2.2571
],
[
0.3818,
-1.6518,
-0.826
],
[
0.3184,
-0.0436,
1.1852
],
[
0.7809,
-4.0239,
-1.2037
],
[
1.0344,
1.1835,
1.7831
],
... | [
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
] | [
[
4.0823,
0,
0
],
[
0,
7.8831,
0
],
[
0,
0,
5.4729
]
] | {
"object": {
"SMILES": "N=C1C[C@@H](C[C@H](N)C(=O)O)CN1",
"gap": 5.953851048940001
},
"node": null
} |
[
[
3.1704,
1.4763,
0.4435
],
[
4.434,
-2.4646,
1.851
],
[
4.0359,
-0.9862,
1.7166
],
[
2.0977,
-3.4455,
2.2213
],
[
2.8596,
-2.3146,
0.0445
],
[
2.7583,
0.1417,
-0.1524
],
[
3.2515,
-3.2338,
1.2202
],
[
... | [
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
] | [
[
6.2553,
0,
0
],
[
0,
8.6789,
0
],
[
0,
0,
5.1273
]
] | {
"object": {
"SMILES": "CC(=N)N1CC[C@@H](C[C@H](N)C(=O)O)C1",
"gap": 5.72527541452
},
"node": null
} |
[
[
0.4005,
-1.5301,
1.6426
],
[
-0.0216,
-1.1788,
3.0779
],
[
3.0263,
-6.344,
0.465
],
[
1.9097,
-1.8263,
1.4819
],
[
2.7914,
-5.0367,
-0.3135
],
[
1.6143,
-6.7027,
0.9571
],
[
-1.5349,
-0.9102,
3.2196
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6914,
0,
0
],
[
0,
9.6857,
0
],
[
0,
0,
5.5799
]
] | {
"object": {
"SMILES": "N=C(N)CCCC[C@H]1C(=O)O[C@@H]2CCC[C@@H]21",
"gap": 6.576991766585
},
"node": null
} |
[
[
9.3709,
6.0642,
0.257
],
[
8.2644,
5.9651,
-2.0415
],
[
1.361,
3.5519,
0.8934
],
[
2.11,
2.9823,
-0.3254
],
[
1.7764,
5.0329,
0.8799
],
[
7.587,
4.3999,
-0.1702
],
[
5.8534,
2.5196,
-0.2316
],
[
8.3... | [
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
] | [
[
10.1046,
0,
0
],
[
0,
5.3582,
0
],
[
0,
0,
5.3694
]
] | {
"object": {
"SMILES": "CC(C)=CC(=O)C[C@H]1C(=O)O[C@@H]2CCC[C@@H]21",
"gap": 5.05587534229
},
"node": null
} |
[
[
1.0037,
0.9922,
-0.552
],
[
1.7229,
-0.6981,
-2.1008
],
[
5.1576,
0.4408,
-0.9344
],
[
2.9714,
1.3735,
-1.8907
],
[
4.393,
0.8763,
-2.1974
],
[
6.3682,
1.9273,
-2.8719
],
[
7.1365,
1.0031,
-2.0123
],
[
... | [
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
] | [
[
10.579400000000001,
0,
0
],
[
0,
5.1883,
0
],
[
0,
0,
4.5669
]
] | {
"object": {
"SMILES": "CN(C)C[C@@H]1CN=c2[nH]c(=N)nc(O)c2=N1",
"gap": 3.425913377795
},
"node": null
} |
[
[
4.2875,
1.9654,
-4.4917
],
[
6.052,
0.2293,
-1.0581
],
[
3.7841,
1.1412,
-1.8468
],
[
5.1869,
1.3983,
-1.3724
],
[
7.0036,
2.7758,
-0.8411
],
[
7.628,
1.598,
-0.1249
],
[
7.1204,
3.9977,
0.0682
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.382,
0,
0
],
[
0,
5.709899999999999,
0
],
[
0,
0,
7.2353000000000005
]
] | {
"object": {
"SMILES": "CSCC1=N[C@H]2C(O)=NC([NH])=NC2=N[CH]1",
"gap": 3.578297134075
},
"node": null
} |
[
[
4.7646,
1.9467,
0.914
],
[
8.0481,
-0.5996,
-2.242
],
[
6.7646,
0.0129,
-2.5975
],
[
8.138,
-1.5033,
-1.2514
],
[
5.6654,
-0.1717,
-1.8469
],
[
4.836,
0.6136,
0.9996
],
[
6.9047,
-1.9806,
-0.5288
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.372199999999999,
0,
0
],
[
0,
5.7656,
0
],
[
0,
0,
5.8713999999999995
]
] | {
"object": {
"SMILES": "C=C(O[C@H]1C=CC=C[C@@H]1O)C(=O)O",
"gap": 4.944308663585
},
"node": null
} |
[
[
7.0159,
0.2533,
1.0113
],
[
0.9926,
1.4512,
-0.5056
],
[
7.7847,
5.3297,
-5.5185
],
[
5.7669,
-0.439,
0.4602
],
[
2.3474,
1.2646,
-1.1979
],
[
5.4982,
6.2191,
-4.6247
],
[
4.5903,
5.771,
-3.6249
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5536,
0,
0
],
[
0,
8.5988,
0
],
[
0,
0,
8.181
]
] | {
"object": {
"SMILES": "CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1",
"gap": 6.250455145985
},
"node": null
} |
[
[
0.9929,
-0.0491,
0.1423
],
[
2.4108,
2.5621,
0.1143
],
[
6.2195,
-2.6533,
-1.5171
],
[
5.3826,
-2.4854,
-0.2319
],
[
7.5607,
-1.9062,
-1.5097
],
[
3.2563,
-1.1524,
-0.0354
],
[
4.5639,
1.2541,
-0.0495
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0366,
0,
0
],
[
0,
7.1383,
0
],
[
0,
0,
5.199
]
] | {
"object": {
"SMILES": "Cc1cc2c(cc1C)[C@@H](O)[C@H](N)CCC2",
"gap": 5.907591694355
},
"node": null
} |
[
[
6.3875,
2.7851,
-0.6136
],
[
3.2324,
-2.955,
-0.239
],
[
5.4941,
4.2571,
5.4712
],
[
6.1524,
1.6281,
0.3635
],
[
3.0848,
-1.6229,
0.5031
],
[
5.3833,
2.2721,
7.1726
],
[
4.0007,
-0.6183,
3.8256
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1986,
0,
0
],
[
0,
8.5415,
0
],
[
0,
0,
9.6446
]
] | {
"object": {
"SMILES": "CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1",
"gap": 6.3239258856200005
},
"node": null
} |
[
[
7.0038,
-1.1071,
1.5826
],
[
2.0134,
1.8475,
-0.838
],
[
4.2783,
-7.422,
-2.0145
],
[
6.474,
-0.6218,
0.2286
],
[
2.5748,
0.4219,
-0.8535
],
[
4.313,
-1.5591,
-3.8534
],
[
5.171,
-1.3493,
-0.1667
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9151,
0,
0
],
[
0,
10.5608,
0
],
[
0,
0,
7.1377
]
] | {
"object": {
"SMILES": "CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1",
"gap": 6.353858409175
},
"node": null
} |
[
[
0.2362,
-1.0503,
0.2096
],
[
-1.1552,
-0.9498,
0.2066
],
[
1.4995,
5.9978,
2.4418
],
[
0.8519,
4.7114,
2.979
],
[
1.2486,
6.1559,
0.9322
],
[
0.9947,
0.1169,
0.1102
],
[
-1.7687,
0.2964,
0.1116
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6169,
0,
0
],
[
0,
9.036999999999999,
0
],
[
0,
0,
6.2556
]
] | {
"object": {
"SMILES": "Nc1ccccc1[C@H]1CC[C@H]2CCCCN21",
"gap": 5.466767256544999
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.