position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
2.2248,
-1.2207,
1.8098
],
[
1.2652,
-3.5745,
-1.1777
],
[
5.7812,
-3.8391,
-1.3992
],
[
1.5778,
-1.7298,
0.5158
],
[
3.8942,
-6.4816,
-0.0032
],
[
4.3612,
-5.2346,
0.1171
],
[
3.9401,
-7.5175,
1.0842
],
... | [
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
] | [
[
6.1493,
0,
0
],
[
0,
8.0679,
0
],
[
0,
0,
4.7873
]
] | {
"object": {
"SMILES": "CC[C@@H](C)C[C@@H](C)/C=C/CO",
"gap": 7.0667966974850005
},
"node": null
} |
[
[
3.6808,
-4.36,
1.4311
],
[
7.8814,
5.9659,
1.567
],
[
9.2326,
5.84,
3.71
],
[
3.2113,
2.2484,
3.3463
],
[
3.6364,
-2.9029,
1.4395
],
[
5.7643,
4.1226,
3.0112
],
[
3.5882,
-1.691,
1.4306
],
[
7.055,
... | [
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
] | [
[
7.826699999999999,
0,
0
],
[
0,
11.8472,
0
],
[
0,
0,
3.9435999999999996
]
] | {
"object": {
"SMILES": "CC#CC(=O)C[C@@H](C)CCC=C(C)C",
"gap": 4.879001339465001
},
"node": null
} |
[
[
0.8111,
-2.4686,
1.1666
],
[
3.908,
3.3535,
-0.786
],
[
4.5688,
0.5683,
6.4809
],
[
2.3009,
-2.1089,
1.1811
],
[
3.6989,
1.8488,
-0.5834
],
[
2.5361,
-0.5904,
1.1662
],
[
4.1527,
1.3689,
0.8027
],
[
... | [
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
] | [
[
5.5957,
0,
0
],
[
0,
7.4893,
0
],
[
0,
0,
9.1317
]
] | {
"object": {
"SMILES": "CCCC(CCC)COC(=O)[C@@H](C)N",
"gap": 6.8790381406400005
},
"node": null
} |
[
[
5.7746,
-4.4363,
-1.6805
],
[
8.3141,
2.335,
-1.4395
],
[
6.6808,
-3.2225,
-1.4468
],
[
7.5444,
1.486,
-0.7577
],
[
5.9733,
-2.12,
-0.6438
],
[
6.4712,
-0.2361,
-3.7703
],
[
8.6664,
-0.5744,
-2.8555
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2825,
0,
0
],
[
0,
8.4132,
0
],
[
0,
0,
7.750500000000001
]
] | {
"object": {
"SMILES": "C=C[C@@H](c1ccc(Cl)cc1)[C@@H](O)CCC",
"gap": 5.994668126515
},
"node": null
} |
[
[
3.5174,
-0.3556,
0.6003
],
[
9.3006,
-0.9263,
0.3082
],
[
7.1859,
4.5922,
-5.6583
],
[
4.077,
0.1851,
-0.7225
],
[
8.6947,
0.2135,
-0.026
],
[
5.1079,
-0.7154,
-1.4291
],
[
6.7854,
2.46,
-2.0264
],
[
... | [
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
] | [
[
7.6006,
0,
0
],
[
0,
7.5989,
0
],
[
0,
0,
8.029399999999999
]
] | {
"object": {
"SMILES": "C=C[C@@H](c1ccc(OC)cc1)[C@@H](O)CCC",
"gap": 5.717111999005
},
"node": null
} |
[
[
0.8005,
-3.9943,
-1.3518
],
[
8.072,
-5.3623,
-6.0847
],
[
0.0461,
-3.6147,
-2.6285
],
[
7.2505,
-4.1351,
-5.6941
],
[
4.1391,
-0.0695,
-4.1004
],
[
3.2897,
-0.9932,
-3.6097
],
[
0.8155,
-2.6239,
-3.5126
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9863,
0,
0
],
[
0,
7.7843,
0
],
[
0,
0,
6.4296999999999995
]
] | {
"object": {
"SMILES": "CCC/N=C(/O)[CH]/C=C1\\N=C(SCC)[N]N1",
"gap": 3.893949200655
},
"node": null
} |
[
[
0.8561,
-0.3476,
0.1146
],
[
5.2956,
-0.6898,
1.9515
],
[
1.3724,
5.5717,
-2.5359
],
[
2.6012,
1.3893,
-0.5369
],
[
1.691,
2.2655,
-1.007
],
[
3.2791,
-0.7503,
0.4766
],
[
5.4515,
-1.5572,
-0.4392
],
[
... | [
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
] | [
[
7.3271,
0,
0
],
[
0,
9.1669,
0
],
[
0,
0,
6.018700000000001
]
] | {
"object": {
"SMILES": "COC(=O)/C=C/C(C)=C\\[C@@H](C)CC(=O)O",
"gap": 4.77831921478
},
"node": null
} |
[
[
1.0428,
0.0294,
0.5399
],
[
1.6955,
-2.4519,
-1.8039
],
[
2.3475,
-1.542,
-2.8539
],
[
3.0275,
-3.9977,
-0.3346
],
[
3.833,
-1.8468,
1.3155
],
[
5.2102,
-5.0083,
2.3407
],
[
2.4826,
-0.1774,
0.0192
],
[... | [
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
] | [
[
5.944299999999999,
0,
0
],
[
0,
6.6259999999999994,
0
],
[
0,
0,
7.5357
]
] | {
"object": {
"SMILES": "C[C@@H]1N=C(O)CCc2cc3c(cc21)OCO3",
"gap": 5.485815226080001
},
"node": null
} |
[
[
0.9373,
-0.3223,
0.6664
],
[
3.6811,
3.9282,
1.2244
],
[
3.1935,
3.7218,
-0.067
],
[
3.7659,
2.8516,
2.1
],
[
2.7821,
2.4472,
-0.4567
],
[
3.5808,
0.4752,
2.6723
],
[
3.7389,
-0.8407,
2.4196
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8582,
0,
0
],
[
0,
7.602600000000001,
0
],
[
0,
0,
5.1669
]
] | {
"object": {
"SMILES": "C[C@@H]1N=C(O)C=Cc2ccccc21",
"gap": 4.5198110568050005
},
"node": null
} |
[
[
1.347,
-1.6727,
-2.196
],
[
4.7444,
-1.0594,
-0.6657
],
[
5.1918,
-0.856,
0.7572
],
[
3.4601,
-0.844,
-0.9782
],
[
4.2722,
-1.8649,
1.5587
],
[
2.0682,
-4.349,
-0.5312
],
[
2.6694,
-2.0091,
-1.5033
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5347,
0,
0
],
[
0,
6.568899999999999,
0
],
[
0,
0,
5.5366
]
] | {
"object": {
"SMILES": "C[C@H]1[CH][CH]CCC2=C(Cl)C(=O)C[C@@H]21",
"gap": 4.835463123385001
},
"node": null
} |
[
[
1.221,
-0.2582,
-0.7411
],
[
0.931,
4.7469,
2.507
],
[
4.3552,
1.2022,
0.664
],
[
2.3512,
2.6413,
-0.0332
],
[
2.5465,
0.1304,
-0.1643
],
[
1.1459,
5.4427,
1.208
],
[
3.0286,
1.4767,
0.1407
],
[
1.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8957999999999995,
0,
0
],
[
0,
8.2612,
0
],
[
0,
0,
5.8848
]
] | {
"object": {
"SMILES": "CC1=N[N]C=C1[CH]Nn1c(C)nnc1S",
"gap": 4.449061455675
},
"node": null
} |
[
[
2.0295,
0.067,
-1.7105
],
[
1.5295,
-2.499,
2.1386
],
[
5.0709,
2.3081,
4.3753
],
[
1.6727,
-0.8715,
-0.5499
],
[
1.0445,
-1.0573,
1.9339
],
[
3.2576,
0.0086,
1.212
],
[
3.5996,
2.509,
3.9761
],
[
1... | [
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
] | [
[
5.7513000000000005,
0,
0
],
[
0,
7.5424,
0
],
[
0,
0,
8.072199999999999
]
] | {
"object": {
"SMILES": "CCC(CC)COC(=O)[C@@H](C)N",
"gap": 6.898086110175001
},
"node": null
} |
[
[
0.8996,
-1.826,
-0.8732
],
[
5.2983,
-0.3085,
-1.9567
],
[
6.6958,
-3.7193,
1.0365
],
[
2.3967,
-1.9489,
-0.8691
],
[
5.8239,
1.2813,
2.3191
],
[
6.5439,
0.3114,
3.0169
],
[
5.2017,
0.9625,
1.1018
],
[
... | [
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
] | [
[
7.328,
0,
0
],
[
0,
6.760400000000001,
0
],
[
0,
0,
6.778700000000001
]
] | {
"object": {
"SMILES": "C/C=C/[C@]1(C)C(=O)N(C)c2ccccc21",
"gap": 5.461324979535
},
"node": null
} |
[
[
1.6935,
1.2148,
-0.0199
],
[
0.3191,
0.6944,
0.4178
],
[
-0.8828,
1.5413,
-0.0278
],
[
-2.1921,
0.747,
0.165
],
[
-2.0986,
-0.6835,
-0.4067
],
[
-0.8573,
-1.4576,
0.1235
],
[
1.5948,
-1.0316,
-0.5499
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.443899999999999,
0,
0
],
[
0,
6.114800000000001,
0
],
[
0,
0,
4.125
]
] | {
"object": {
"SMILES": "N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2COC(=O)N12",
"gap": 7.205574761239999
},
"node": null
} |
[
[
0.9446,
-0.5712,
0.104
],
[
4.3861,
4.9905,
-2.2661
],
[
3.446,
5.8102,
-1.6383
],
[
4.8463,
3.8488,
-1.6192
],
[
2.9839,
5.4852,
-0.3656
],
[
4.4466,
-1.3968,
1.1659
],
[
2.92,
-1.3531,
1.2599
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8946,
0,
0
],
[
0,
9.0633,
0
],
[
0,
0,
5.5341000000000005
]
] | {
"object": {
"SMILES": "CN1CCC(=O)/C(=C/c2ccccc2Cl)C1",
"gap": 4.337494776970001
},
"node": null
} |
[
[
1.6769,
-1.613,
-0.7794
],
[
1.5143,
7.0321,
-2.065
],
[
2.6813,
3.4069,
-0.2178
],
[
4.8956,
4.3206,
0.004
],
[
2.251,
4.587,
-0.8233
],
[
4.4868,
5.4927,
-0.6064
],
[
4.5608,
-1.6825,
1.6019
],
[
... | [
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
] | [
[
5.1703,
0,
0
],
[
0,
11.0353,
0
],
[
0,
0,
5.413
]
] | {
"object": {
"SMILES": "COc1ccc(/C=C2\\CN(C)CCC2=O)cc1",
"gap": 4.11436141956
},
"node": null
} |
[
[
-1.4865,
1.7604,
1.7287
],
[
-1.4657,
0.5451,
1.0136
],
[
2.3292,
3.1769,
0.3835
],
[
3.3972,
3.5636,
1.0864
],
[
-0.2215,
2.3098,
1.6196
],
[
2.909,
1.3259,
1.8004
],
[
1.9954,
1.7168,
0.6048
],
[
... | [
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
] | [
[
7.597300000000001,
0,
0
],
[
0,
7.1816,
0
],
[
0,
0,
3.8908
]
] | {
"object": {
"SMILES": "NC(=O)c1cccn1[C@H]1C=C[C@H](O)C1",
"gap": 5.466767256545
},
"node": null
} |
[
[
1.4841,
-1.3765,
-2.0316
],
[
0.3582,
-1.3244,
-2.8622
],
[
1.6463,
-0.4195,
-1.0434
],
[
-0.5659,
6.0098,
0.9862
],
[
-0.554,
-0.2988,
-2.649
],
[
-1.2885,
7.0781,
1.8158
],
[
-0.6198,
4.8144,
1.9402
],
... | [
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,
1,
1
] | [
[
4.8871,
0,
0
],
[
0,
10.257399999999999,
0
],
[
0,
0,
8.0272
]
] | {
"object": {
"SMILES": "N=C(Nc1ccccn1)S[C@@H]1CCOC1=O",
"gap": 5.344316023819999
},
"node": null
} |
[
[
6.0319,
-0.4789,
3.6193
],
[
5.5609,
0.4132,
2.5061
],
[
4.3237,
-1.0366,
-2.8243
],
[
4.9965,
-0.7699,
-1.6973
],
[
4.1325,
-2.4082,
-3.4144
],
[
5.0523,
-0.0041,
1.3405
],
[
5.2318,
0.6085,
-1.1353
],
... | [
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
] | [
[
4.6982,
0,
0
],
[
0,
5.5636,
0
],
[
0,
0,
9.969999999999999
]
] | {
"object": {
"SMILES": "C/C=C/[C@H](CO)C/C=C/CCO",
"gap": 6.723933245855
},
"node": null
} |
[
[
2.9537,
-1.9189,
3.7965
],
[
3.3674,
-1.6956,
2.3688
],
[
5.5955,
1.0655,
-0.9822
],
[
3.3664,
-0.5072,
1.7527
],
[
5.2012,
0.4835,
0.3475
],
[
6.7032,
0.7573,
-1.6617
],
[
3.7922,
-1.4295,
-0.5906
],
[... | [
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,
1,
1,
1,
1
] | [
[
8.4594,
0,
0
],
[
0,
6.5682,
0
],
[
0,
0,
9.211400000000001
]
] | {
"object": {
"SMILES": "C/C=C/[C@H](CO)C/C=C/[C@H](O)[C@H](O)CO",
"gap": 6.797403985490001
},
"node": null
} |
[
[
5.3609,
-3.1566,
1.3974
],
[
4.7648,
-1.7777,
1.3833
],
[
5.4142,
1.2916,
-1.7121
],
[
5.1343,
2.1325,
-2.7133
],
[
4.6716,
-0.9852,
0.3086
],
[
4.9956,
1.4819,
-0.2777
],
[
5.5744,
1.9609,
-4.1423
],
[... | [
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
] | [
[
6.097,
0,
0
],
[
0,
8.6545,
0
],
[
0,
0,
9.019400000000001
]
] | {
"object": {
"SMILES": "C/C=C/[C@H](CO)C/C=C/C[C@H](O)CO",
"gap": 6.647741367715
},
"node": null
} |
[
[
1.8352,
0.4721,
0.0243
],
[
2.8094,
-0.6942,
-0.1709
],
[
3.5644,
-1.0711,
1.111
],
[
2.7653,
-3.8415,
5.4382
],
[
3.4568,
-2.6304,
5.4898
],
[
2.9541,
-4.687,
4.3507
],
[
4.309,
-2.2742,
4.4442
],
[
... | [
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
] | [
[
6.3869,
0,
0
],
[
0,
7.7012,
0
],
[
0,
0,
7.289899999999999
]
] | {
"object": {
"SMILES": "CCCC[C@@H]1N=C(O)C=Cc2ccccc21",
"gap": 4.492599671755
},
"node": null
} |
[
[
0.5849,
0.5911,
1.882
],
[
2.34,
-1.2407,
1.8457
],
[
7.4064,
0.3174,
1.9067
],
[
4.3732,
0.9592,
0.8962
],
[
2.9094,
1.1361,
1.1975
],
[
5.2759,
1.7801,
1.8563
],
[
7.4496,
2.6641,
1.0293
],
[
8.86... | [
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
] | [
[
10.087900000000001,
0,
0
],
[
0,
6.4619,
0
],
[
0,
0,
3.181
]
] | {
"object": {
"SMILES": "C[C](/C=C/[N][N])CCC=C(C)C",
"gap": 3.78782479896
},
"node": null
} |
[
[
0.984,
0.1251,
0.5559
],
[
3.9052,
-4.0531,
0.9748
],
[
4.2622,
-2.9571,
1.7579
],
[
3.0806,
-3.8617,
-0.1336
],
[
3.7885,
-1.689,
1.422
],
[
1.7316,
-2.4255,
-1.7006
],
[
2.3739,
-1.5282,
-2.7674
],
[
... | [
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
] | [
[
4.6301000000000005,
0,
0
],
[
0,
6.215999999999999,
0
],
[
0,
0,
6.9
]
] | {
"object": {
"SMILES": "C[C@@H]1N=C(O)CCc2ccccc21",
"gap": 6.076302281665
},
"node": null
} |
[
[
2.8291,
-1.9827,
-2.3674
],
[
6.7703,
-2.6545,
1.5119
],
[
4.1284,
-1.3224,
-1.9378
],
[
5.6813,
-1.606,
1.3524
],
[
3.5686,
3.0218,
2.9742
],
[
5.2243,
4.4986,
2.0463
],
[
3.2225,
3.9943,
3.9041
],
[
... | [
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
] | [
[
6.163799999999999,
0,
0
],
[
0,
10.555399999999999,
0
],
[
0,
0,
9.264800000000001
]
] | {
"object": {
"SMILES": "CCOC(/C=C/c1ccc(CN)cc1)OCC",
"gap": 4.95791435611
},
"node": null
} |
[
[
0.4725,
-1.3703,
-1.6968
],
[
5.2668,
-4.1194,
-3.0455
],
[
1.8518,
-1.0564,
-2.2494
],
[
4.7351,
-3.233,
-1.9321
],
[
4.5602,
-0.5574,
3.4002
],
[
6.6508,
-0.3654,
2.2128
],
[
5.2208,
-0.4028,
4.6126
],
... | [
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
] | [
[
8.6834,
0,
0
],
[
0,
5.2177,
0
],
[
0,
0,
10.798200000000001
]
] | {
"object": {
"SMILES": "CCOC(/C=C/c1ccc(C#N)cc1)OCC",
"gap": 4.644983428034999
},
"node": null
} |
[
[
0.925,
-0.5867,
0.3222
],
[
4.9162,
5.5183,
-1.6228
],
[
5.3298,
4.2683,
-1.1705
],
[
3.6595,
6.0181,
-1.2754
],
[
4.4895,
-1.4701,
1.043
],
[
2.9943,
-1.3466,
1.3332
],
[
4.9887,
2.1578,
0.0532
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9302,
0,
0
],
[
0,
9.3292,
0
],
[
0,
0,
4.6002
]
] | {
"object": {
"SMILES": "CN1CCC(=O)/C(=C/c2cccc(F)c2)C1",
"gap": 4.12524597358
},
"node": null
} |
[
[
0.6872,
0.4099,
0.676
],
[
10.8056,
-1.9733,
-0.7781
],
[
3.1577,
0.9797,
0.6298
],
[
2.4515,
-1.0864,
-0.3637
],
[
4.4685,
0.6984,
0.2657
],
[
3.7632,
-1.3819,
-0.725
],
[
7.7362,
-4.124,
-0.4931
],
[
... | [
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
] | [
[
11.3551,
0,
0
],
[
0,
7.0398,
0
],
[
0,
0,
3.9688999999999997
]
] | {
"object": {
"SMILES": "Cc1ccc(/C=C2/CN(C)CCC2=O)cc1",
"gap": 4.356542746504999
},
"node": null
} |
[
[
-0.8592,
1.3644,
0.045
],
[
-1.1748,
-0.1038,
0.0787
],
[
0.5177,
1.6612,
-0.5853
],
[
-0.7047,
-2.4745,
-0.0449
],
[
0.0635,
-3.5718,
-0.196
],
[
1.2127,
-0.7835,
-0.2657
],
[
-0.2624,
-1.0889,
-0.0683
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8946000000000005,
0,
0
],
[
0,
8.6573,
0
],
[
0,
0,
2.8468
]
] | {
"object": {
"SMILES": "O=C(O)/C=C/C1=CCC/C(=N\\O)C1",
"gap": 4.813694015345
},
"node": null
} |
[
[
0.3122,
-3.4499,
-1.8707
],
[
3.7503,
0.9839,
1.7564
],
[
3.5105,
-4.9247,
-1.5633
],
[
1.4796,
-4.0367,
-2.6853
],
[
4.5354,
-0.0343,
0.9217
],
[
4.7618,
-2.257,
-1.3722
],
[
3.3614,
-2.4441,
-1.9664
],
... | [
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
] | [
[
7.2695,
0,
0
],
[
0,
8.3814,
0
],
[
0,
0,
6.4976
]
] | {
"object": {
"SMILES": "C=C(CC)CCC[C@@H](CC)C(=O)O",
"gap": 7.094008082535001
},
"node": null
} |
[
[
-1.3975,
-0.0337,
0.7007
],
[
-0.9819,
0.4672,
-0.5333
],
[
-0.4457,
-0.4814,
1.6195
],
[
0.3775,
0.5198,
-0.8437
],
[
0.9121,
-0.4236,
1.3082
],
[
4.9216,
1.5717,
0.1779
],
[
5.5607,
0.3578,
0.863
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0952,
0,
0
],
[
0,
5.3302,
0
],
[
0,
0,
4.3889000000000005
]
] | {
"object": {
"SMILES": "N=C1CC[C@@H](O)[C@H](c2ccccc2)N1O",
"gap": 5.782419323125
},
"node": null
} |
[
[
2.9588,
1.5101,
0.2095
],
[
2.6722,
0.0338,
-0.0901
],
[
0.7142,
-3.1526,
2.6396
],
[
2.7118,
-1.6502,
3.2187
],
[
2.8207,
-2.426,
0.4685
],
[
2.241,
-3.0401,
2.7824
],
[
3.21,
-0.9957,
0.9264
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0944,
0,
0
],
[
0,
6.7767,
0
],
[
0,
0,
5.1171999999999995
]
] | {
"object": {
"SMILES": "CC[C@]1(C(F)(F)F)CN[C@H](CO)CO1",
"gap": 8.171578930515
},
"node": null
} |
[
[
-1.4265,
-1.3962,
0.986
],
[
-0.4206,
-1.495,
1.9501
],
[
-1.1746,
-0.7226,
-0.2106
],
[
5.0241,
-0.9808,
-1.765
],
[
0.8333,
-0.9313,
1.7183
],
[
0.0782,
-0.1544,
-0.4416
],
[
4.9195,
-0.1401,
-0.4727
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2954,
0,
0
],
[
0,
4.706300000000001,
0
],
[
0,
0,
5.2813
]
] | {
"object": {
"SMILES": "N#CCC[C@H]1O[C@@H]1c1ccccc1",
"gap": 6.277666531035
},
"node": null
} |
[
[
3.5376,
3.206,
-1.8094
],
[
3.0895,
2.7449,
-0.4189
],
[
4.2374,
2.6924,
0.5977
],
[
3.7918,
2.2221,
1.9894
],
[
7.308,
3.0666,
4.9191
],
[
4.9273,
2.138,
3.0138
],
[
5.8767,
3.5768,
4.6854
],
[
4.5... | [
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
] | [
[
5.9022,
0,
0
],
[
0,
4.2035,
0
],
[
0,
0,
9.7695
]
] | {
"object": {
"SMILES": "CCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.51578455081
},
"node": null
} |
[
[
1.7041,
-3.3675,
-0.0965
],
[
3.0265,
-2.6105,
0.0615
],
[
3.5041,
-1.9671,
-1.2482
],
[
7.8809,
-0.5532,
-0.5649
],
[
4.8115,
-1.1804,
-1.1197
],
[
7.1545,
-1.6063,
-1.4173
],
[
5.2558,
-0.4535,
-2.4193
... | [
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
] | [
[
7.9308000000000005,
0,
0
],
[
0,
5.4422,
0
],
[
0,
0,
4.5939
]
] | {
"object": {
"SMILES": "CCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.518505689315
},
"node": null
} |
[
[
2.0174,
-1.2178,
1.9729
],
[
2.5084,
1.6164,
0.6577
],
[
2.3442,
-0.9263,
0.5033
],
[
6.7624,
-2.4602,
-0.4853
],
[
3.2219,
0.3185,
0.2373
],
[
5.8134,
-1.2692,
-0.4649
],
[
4.6201,
0.2322,
0.9036
],
[
... | [
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
] | [
[
6.2216000000000005,
0,
0
],
[
0,
6.1602,
0
],
[
0,
0,
4.9902
]
] | {
"object": {
"SMILES": "CC[C@@H](C)[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 7.616466675495
},
"node": null
} |
[
[
2.1661,
-0.0923,
0.4898
],
[
1.1044,
0.0353,
-1.8155
],
[
6.989,
-0.8861,
1.0381
],
[
6.1903,
-0.8298,
-0.2528
],
[
5.5835,
0.5584,
-0.4552
],
[
4.6041,
0.3073,
-1.6052
],
[
4.3581,
-1.2348,
-1.5054
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6587000000000005,
0,
0
],
[
0,
3.873,
0
],
[
0,
0,
4.7998
]
] | {
"object": {
"SMILES": "CC1(C)O[C@@H]2O[C@@H]3CO[S@](=O)O[C@H]3[C@@H]2O1",
"gap": 6.702164137815
},
"node": null
} |
[
[
0.9685,
-0.6511,
0.4507
],
[
1.5901,
1.9954,
-1.0261
],
[
1.9026,
3.1468,
-1.6677
],
[
3.4771,
-1.9366,
1.4326
],
[
2.5656,
1.1196,
-0.4306
],
[
3.4892,
-0.7691,
0.7496
],
[
0.866,
4.0012,
-2.2532
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8229,
0,
0
],
[
0,
8.6436,
0
],
[
0,
0,
5.3568
]
] | {
"object": {
"SMILES": "CC(/C=C/C=O)=C\\C=C\\C=O",
"gap": 3.61367193464
},
"node": null
} |
[
[
5.1738,
2.8826,
1.3374
],
[
2.0382,
3.5705,
-6.5755
],
[
2.6953,
4.613,
-5.9209
],
[
2.226,
2.2529,
-6.1497
],
[
3.54,
4.3493,
-4.8403
],
[
3.0577,
1.9746,
-5.0658
],
[
4.4774,
3.3977,
-2.232
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9527,
0,
0
],
[
0,
4.6771,
0
],
[
0,
0,
9.7203
]
] | {
"object": {
"SMILES": "CS(=O)(=O)[N][CH]Oc1ccccc1",
"gap": 6.04636975811
},
"node": null
} |
[
[
0.8957,
1.1354,
-0.1785
],
[
1.1725,
-4.1661,
4.1104
],
[
7.2476,
-0.9509,
-1.9724
],
[
1.4119,
-1.2197,
1.7383
],
[
4.2909,
-0.0041,
-1.4463
],
[
2.2444,
-0.86,
0.6256
],
[
3.0206,
0.4614,
-1.3079
],
[... | [
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
] | [
[
9.823,
0,
0
],
[
0,
7.0237,
0
],
[
0,
0,
10.6112
]
] | {
"object": {
"SMILES": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O",
"gap": 2.859916568755001
},
"node": null
} |
[
[
1.415,
1.9081,
-0.3178
],
[
5.2689,
-0.523,
2.1099
],
[
2.7107,
1.1482,
-0.4385
],
[
4.7204,
0.4872,
1.1265
],
[
6.8418,
1.4224,
0.8913
],
[
3.2349,
0.4873,
0.8563
],
[
7.1703,
0.8134,
2.2371
],
[
7... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8702,
0,
0
],
[
0,
5.1084,
0
],
[
0,
0,
5.1453
]
] | {
"object": {
"SMILES": "CC(=O)C(=O)C1=N[C@H]2C(O)=NC(=N)NC2=NC1",
"gap": 3.4884995634100004
},
"node": null
} |
[
[
2.0754,
1.2255,
-1.269
],
[
2.5985,
0.4316,
-0.0692
],
[
1.4728,
1.2432,
3.4605
],
[
2.5059,
0.1176,
3.2516
],
[
2.0635,
2.6254,
3.7846
],
[
3.661,
0.4796,
2.289
],
[
2.952,
3.2473,
2.7024
],
[
2.84... | [
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
] | [
[
3.6009,
0,
0
],
[
0,
4.939299999999999,
0
],
[
0,
0,
6.7904
]
] | {
"object": {
"SMILES": "CC[C@]12CCCCC(=O)[C@H]1O2",
"gap": 5.793303877145
},
"node": null
} |
[
[
0.9903,
0.2084,
3.843
],
[
1.3624,
-1.0105,
3.2713
],
[
1.0573,
1.3743,
3.0802
],
[
4.9298,
3.5334,
0.2357
],
[
1.8013,
-1.0584,
1.9483
],
[
1.4971,
1.3204,
1.756
],
[
6.0019,
3.3459,
1.328
],
[
2.3... | [
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
] | [
[
6.3128,
0,
0
],
[
0,
6.4087,
0
],
[
0,
0,
6.3271999999999995
]
] | {
"object": {
"SMILES": "O=C1CCC[C@@]2(CCc3ccccc3)O[C@@H]12",
"gap": 5.847726647245
},
"node": null
} |
[
[
0.9937,
0.5857,
-0.659
],
[
2.6457,
-1.3071,
-0.3774
],
[
6.3919,
0.617,
1.5549
],
[
7.5282,
0.2129,
0.5921
],
[
5.2749,
1.4133,
0.8568
],
[
3.4507,
1.0515,
-0.9739
],
[
2.4121,
0.202,
-0.2101
],
[
... | [
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
] | [
[
8.0838,
0,
0
],
[
0,
4.3389,
0
],
[
0,
0,
4.433
]
] | {
"object": {
"SMILES": "CC(C)C[C@@]12CCCC(=O)[C@@H]1O2",
"gap": 5.8477266472450005
},
"node": null
} |
[
[
2.657,
-1.41,
-0.6744
],
[
1.0354,
0.4628,
-0.1321
],
[
2.462,
1.1202,
3.7991
],
[
2.6405,
-0.2094,
4.5619
],
[
3.0106,
1.0573,
2.363
],
[
2.4425,
-0.1102,
0.1121
],
[
1.8674,
-1.2913,
3.8339
],
[
2... | [
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
] | [
[
3.8388,
0,
0
],
[
0,
4.136699999999999,
0
],
[
0,
0,
7.335
]
] | {
"object": {
"SMILES": "CC(C)[C@@]12CCCC(=O)[C@@H]1O2",
"gap": 5.86133233977
},
"node": null
} |
[
[
1.1378,
-0.7392,
1.2312
],
[
2.2385,
-0.0616,
0.411
],
[
4.2903,
3.2326,
0.4122
],
[
4.026,
3.7507,
1.8418
],
[
4.1086,
1.7094,
0.2883
],
[
2.5874,
3.4408,
2.2055
],
[
2.1851,
2.003,
2.0341
],
[
2.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0499,
0,
0
],
[
0,
6.4985,
0
],
[
0,
0,
3.3217000000000003
]
] | {
"object": {
"SMILES": "CC[C@@]12CCCC(=O)[C@@H]1O2",
"gap": 5.858611201265
},
"node": null
} |
[
[
0.0062,
0.1902,
-0.005
],
[
4.4626,
3.1973,
2.3689
],
[
2.3778,
3.3277,
3.772
],
[
2.0838,
0.1833,
-1.4628
],
[
2.5529,
1.6325,
1.8991
],
[
2.2419,
3.9036,
1.2757
],
[
4.6455,
0.0734,
-1.8957
],
[
5... | [
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
] | [
[
6.3348,
0,
0
],
[
0,
5.724399999999999,
0
],
[
0,
0,
7.6344
]
] | {
"object": {
"SMILES": "C[C@H]1Cc2cocc2[C@@H](O)[C@@H]2CC(C)(C)C=C21",
"gap": 6.484473057415
},
"node": null
} |
[
[
-0.465,
0.3531,
-0.8892
],
[
3.0497,
2.9631,
-0.6965
],
[
0.3336,
1.6083,
-0.548
],
[
1.7816,
3.2898,
-1.4932
],
[
0.8977,
4.4026,
-0.9206
],
[
0.0835,
3.9723,
0.323
],
[
-0.6315,
2.6582,
0.007
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6235,
0,
0
],
[
0,
5.8641,
0
],
[
0,
0,
5.4383
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@@H]2CN=C(S)O[C@H]2[C@H](O)[C@@H]1O",
"gap": 6.985162542335
},
"node": null
} |
[
[
4.9254,
0.1359,
6.6206
],
[
9.1551,
1.4423,
1.1805
],
[
5.1735,
1.4258,
5.8317
],
[
5.1277,
1.2248,
4.3112
],
[
5.358,
2.5227,
3.5268
],
[
3.1814,
-1.5109,
0.4889
],
[
5.404,
2.3761,
1.9863
],
[
4.0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8668000000000005,
0,
0
],
[
0,
6.3713999999999995,
0
],
[
0,
0,
8.949399999999999
]
] | {
"object": {
"SMILES": "CCCCC/C(=C\\c1cccs1)[C@@H](C)O",
"gap": 4.748386691225001
},
"node": null
} |
[
[
9.5971,
-3.4424,
1.802
],
[
10.338,
6.8207,
3.2893
],
[
12.2065,
0.7325,
5.0137
],
[
8.2137,
-2.7861,
1.8789
],
[
9.8638,
5.3941,
3.585
],
[
11.8798,
1.8628,
4.0179
],
[
7.8371,
-1.9589,
0.6396
],
[
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
6.484,
0,
0
],
[
0,
11.567499999999999,
0
],
[
0,
0,
6.6409
]
] | {
"object": {
"SMILES": "CCCC/C=C/C=C(\\CC)CCCC",
"gap": 5.15927860548
},
"node": null
} |
[
[
-1.2523,
-0.8557,
0.1296
],
[
-0.1266,
2.6272,
1.2538
],
[
3.0405,
1.0668,
-0.3172
],
[
0.0481,
-0.6171,
-0.7057
],
[
-0.5046,
1.4101,
0.3993
],
[
1.8741,
0.4561,
0.4883
],
[
-1.3219,
0.3234,
1.1201
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2796,
0,
0
],
[
0,
6.3065999999999995,
0
],
[
0,
0,
5.1186
]
] | {
"object": {
"SMILES": "OC[C@@H]1[C@H](O)[C@H](O)[C@H]2C[C@@H](O)[C@@H](CO)N12",
"gap": 7.20013248423
},
"node": null
} |
[
[
2.7854,
2.2361,
-1.4484
],
[
5.4658,
-1.7249,
1.1231
],
[
2.5035,
1.1162,
-0.443
],
[
5.305,
-0.2854,
0.5954
],
[
11.6455,
-0.2392,
-4.1619
],
[
11.2215,
-0.197,
-2.8298
],
[
10.6936,
-0.2823,
-5.1813
],
... | [
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
] | [
[
11.2864,
0,
0
],
[
0,
5.4734,
0
],
[
0,
0,
8.3595
]
] | {
"object": {
"SMILES": "CCC/C(=C/C=C/c1ccccc1)CC",
"gap": 4.106198004045
},
"node": null
} |
[
[
1.1345,
0.3974,
0.6511
],
[
5.3193,
-3.3371,
-2.1224
],
[
3.0457,
1.271,
-0.7697
],
[
3.0978,
-3.5157,
-0.7967
],
[
4.3667,
0.9629,
-1.4874
],
[
2.0522,
-2.5095,
-0.2561
],
[
5.4078,
-0.4612,
-3.3313
],
... | [
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
] | [
[
6.0973999999999995,
0,
0
],
[
0,
6.3842,
0
],
[
0,
0,
5.5045
]
] | {
"object": {
"SMILES": "CC1=C2[C@H](C=O)CC[C@@H](C)[C@@H]2CC1",
"gap": 5.646362397875
},
"node": null
} |
[
[
1.0696,
0.3523,
0.749
],
[
5.0204,
-3.4,
-2.4905
],
[
2.9612,
-3.575,
-0.8785
],
[
2.6779,
1.2491,
-1.004
],
[
2.2427,
-2.526,
-0.0013
],
[
4.0303,
1.0677,
-1.7099
],
[
2.3671,
0.0999,
-0.0277
],
[
... | [
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
] | [
[
5.434200000000001,
0,
0
],
[
0,
6.5512,
0
],
[
0,
0,
4.7171
]
] | {
"object": {
"SMILES": "CC1=C2C(=O)CC[C@@H](C)[C@@H]2CC1",
"gap": 5.069481034815
},
"node": null
} |
[
[
1.0429,
0.5768,
-0.4509
],
[
2.8529,
-5.9044,
0.3473
],
[
3.1157,
1.5847,
-1.4634
],
[
3.0944,
-3.3897,
-0.2222
],
[
2.6418,
-1.9713,
0.1365
],
[
4.6539,
1.6432,
-1.5122
],
[
4.6934,
-0.8333,
-0.8627
],
... | [
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
] | [
[
5.4593,
0,
0
],
[
0,
9.1546,
0
],
[
0,
0,
4.1518
]
] | {
"object": {
"SMILES": "CC(=O)CC[C@@H]1CC(=O)CC[C@H]1C",
"gap": 6.03004292708
},
"node": null
} |
[
[
1.166,
1.3942,
-1.2115
],
[
2.4821,
-3.5529,
3.1605
],
[
3.6337,
1.9126,
-0.7347
],
[
2.6817,
-1.9536,
1.1348
],
[
2.0963,
-1.6104,
-0.2462
],
[
4.2094,
1.793,
-2.1516
],
[
3.7857,
-0.7075,
-1.8403
],
[... | [
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
] | [
[
5.0837,
0,
0
],
[
0,
7.137599999999999,
0
],
[
0,
0,
7.1689
]
] | {
"object": {
"SMILES": "CC(=O)CCC1=CC(=O)CC[C@H]1C",
"gap": 5.064038757804999
},
"node": null
} |
[
[
0.9954,
0.1922,
-0.1819
],
[
3.3535,
2.0692,
0.5446
],
[
4.3316,
0.134,
-4.7036
],
[
3.6946,
-3.0572,
2.139
],
[
4.0764,
-1.0263,
-3.9702
],
[
4.1758,
1.3817,
-4.0984
],
[
3.0406,
-4.0567,
2.756
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.282100000000001,
0,
0
],
[
0,
9.0365,
0
],
[
0,
0,
11.0196
]
] | {
"object": {
"SMILES": "C[Si](C)(/C=C/C=C/CO)c1ccccc1",
"gap": 5.151115189965
},
"node": null
} |
[
[
3.6419,
-3.3156,
0.6668
],
[
1.9476,
-2.5637,
-1.0796
],
[
9.6117,
0.3108,
-0.5991
],
[
7.8439,
2.1645,
-0.6288
],
[
6.448,
2.6136,
-1.1065
],
[
3.4175,
-2.6678,
-0.697
],
[
8.3121,
0.8235,
-1.2371
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0185,
0,
0
],
[
0,
8.1449,
0
],
[
0,
0,
3.7602
]
] | {
"object": {
"SMILES": "CC(C)Oc1noc2c1/C(=N/N)CC[C@H]2C",
"gap": 5.200095683055
},
"node": null
} |
[
[
3.8987,
-3.2978,
0.3511
],
[
2.0836,
-2.5092,
-1.2527
],
[
7.883,
2.3594,
-0.8245
],
[
6.4438,
2.8054,
-1.1595
],
[
8.3157,
1.0837,
-1.5753
],
[
3.5755,
-2.589,
-0.9612
],
[
5.3977,
1.7048,
-0.9949
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6932,
0,
0
],
[
0,
8.2124,
0
],
[
0,
0,
3.8283
]
] | {
"object": {
"SMILES": "CC(C)Oc1noc2c1/C(=N/N)CCC2",
"gap": 5.21370137558
},
"node": null
} |
[
[
3.0028,
0.4854,
1.7944
],
[
2.5378,
0.7926,
-0.6638
],
[
3.9855,
-6.0116,
-0.2839
],
[
3.1458,
-3.7696,
-1.2039
],
[
2.6463,
-2.3032,
-0.9839
],
[
6.0884,
-2.5115,
1.7752
],
[
5.5554,
-3.4696,
0.6972
],
... | [
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,
1,
1
] | [
[
5.7235,
0,
0
],
[
0,
8.3478,
0
],
[
0,
0,
5.8713
]
] | {
"object": {
"SMILES": "CC(C)[C@@H]1CC[C@@H](C)[C@]23CC[C@@H](O)[C@H]2[C@@H]13",
"gap": 8.01647403573
},
"node": null
} |
[
[
1.9724,
0.5384,
0.7247
],
[
1.9574,
-1.9536,
0.4475
],
[
5.8167,
-0.0396,
-4.1498
],
[
5.3571,
-1.1016,
-1.8731
],
[
3.898,
-1.5537,
-2.0199
],
[
4.8287,
2.6815,
-2.7142
],
[
5.882,
3.3684,
-1.8134
],
[... | [
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,
1,
1
] | [
[
5.8891,
0,
0
],
[
0,
8.375399999999999,
0
],
[
0,
0,
6.4832
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1C=C(CC[C@@H]2CO2)[C@H](C)CC1",
"gap": 6.89536497167
},
"node": null
} |
[
[
1.188,
-4.7163,
-3.6879
],
[
1.3476,
-3.3293,
-3.7661
],
[
1.9407,
-5.441,
-2.7634
],
[
3.1897,
2.019,
0.0368
],
[
2.2177,
1.4628,
1.0448
],
[
2.2495,
-2.6753,
-2.9321
],
[
2.8434,
-4.7837,
-1.9288
],
[... | [
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
] | [
[
5.7766,
0,
0
],
[
0,
9.3965,
0
],
[
0,
0,
6.7501
]
] | {
"object": {
"SMILES": "O[C@@H](/C=C/c1ccccc1)[C@H]1C=CCCO1",
"gap": 5.025942818735
},
"node": null
} |
[
[
1.554,
0.0171,
-0.8589
],
[
6.7112,
0.483,
1.4455
],
[
3.2772,
1.3253,
0.3303
],
[
4.338,
1.2051,
1.4172
],
[
3.4452,
-1.1193,
0.2791
],
[
4.8694,
-1.0511,
0.7884
],
[
2.9781,
-2.4285,
0.2569
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6734,
0,
0
],
[
0,
5.6356,
0
],
[
0,
0,
4.4675
]
] | {
"object": {
"SMILES": "CN1CCN(C)[C@@H]2[C]1C(F)=N[N]C2=O",
"gap": 2.92794503138
},
"node": null
} |
[
[
2.2457,
-2.0139,
2.6726
],
[
1.0547,
-1.029,
0.6489
],
[
7.7451,
3.0233,
1.8336
],
[
8.2866,
1.8759,
0.959
],
[
6.3739,
2.7728,
2.5084
],
[
8.1075,
0.4637,
1.5486
],
[
2.3807,
-1.4596,
1.2584
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.980599999999999,
0,
0
],
[
0,
6.8225,
0
],
[
0,
0,
3.7623
]
] | {
"object": {
"SMILES": "CC(C)Oc1noc2c1/C(=N\\N)CCCC2",
"gap": 5.13206722043
},
"node": null
} |
[
[
1.098,
0.62,
-0.655
],
[
3.1171,
-0.852,
-0.0789
],
[
2.8292,
-1.0845,
1.4226
],
[
2.9789,
1.3447,
0.9178
],
[
1.9766,
1.1083,
7.6221
],
[
2.6065,
0.5812,
-0.3749
],
[
2.7942,
0.3166,
2.0133
],
[
1.... | [
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,
1,
1,
1,
1
] | [
[
3.6816999999999998,
0,
0
],
[
0,
4.775399999999999,
0
],
[
0,
0,
11.523
]
] | {
"object": {
"SMILES": "C[C@@H]1CC/C(=N\\Nc2nc(C(=O)O)cs2)C1",
"gap": 4.6858005056100005
},
"node": null
} |
[
[
1.4261,
1.0375,
-0.5895
],
[
1.9087,
-1.4044,
-0.2711
],
[
2.7531,
0.9748,
5.5165
],
[
1.4726,
-0.3612,
3.7552
],
[
2.5695,
-0.7425,
2.751
],
[
2.5009,
1.6603,
2.0652
],
[
2.0727,
3.4843,
3.645
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3769,
0,
0
],
[
0,
6.3644,
0
],
[
0,
0,
7.6964
]
] | {
"object": {
"SMILES": "CC(C)[C@H]1C=C(CCl)[C@H](C)CC1",
"gap": 6.39467548675
},
"node": null
} |
[
[
1.1089,
-0.848,
-0.2417
],
[
4.6661,
3.7029,
2.2922
],
[
2.6187,
1.7415,
-0.8764
],
[
6.7209,
2.3876,
-1.194
],
[
2.7017,
-1.2373,
1.6666
],
[
4.0926,
-0.9785,
2.2561
],
[
2.2576,
3.1075,
1.8043
],
[
... | [
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,
1,
1
] | [
[
7.3027,
0,
0
],
[
0,
6.9639999999999995,
0
],
[
0,
0,
5.495699999999999
]
] | {
"object": {
"SMILES": "C=C1CC[C@]2(C)[C@H](C)CCC(=O)[C@]12C(=O)OC",
"gap": 5.77969818462
},
"node": null
} |
[
[
1.3139,
0.5396,
0.4735
],
[
6.1226,
0.2215,
-2.9527
],
[
4.1679,
0.5554,
1.818
],
[
8.346,
0.7417,
0.9721
],
[
2.5231,
-1.6493,
0.4274
],
[
3.8379,
-2.4236,
0.1788
],
[
4.6504,
1.7899,
-1.6332
],
[
... | [
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,
1,
1
] | [
[
8.5638,
0,
0
],
[
0,
6.0709,
0
],
[
0,
0,
5.9746
]
] | {
"object": {
"SMILES": "COC(=O)[C@@]12C(=O)CC[C@@H](C)[C@]1(C)CC=C2C",
"gap": 5.613708735815001
},
"node": null
} |
[
[
4.0774,
-2.3428,
-0.6817
],
[
3.7421,
3.7571,
-1.5246
],
[
6.4645,
2.2704,
-1.2479
],
[
5.1495,
0.9817,
4.4403
],
[
4.1662,
-1.3289,
0.1802
],
[
5.1924,
-0.228,
0.1292
],
[
5.4066,
4.9878,
-0.1144
],
[
... | [
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,
1,
1,
1,
1
] | [
[
5.213100000000001,
0,
0
],
[
0,
9.0306,
0
],
[
0,
0,
7.534
]
] | {
"object": {
"SMILES": "C=CCC[C@]1(C)[C@H](C(=O)OC)C(=O)CC[C@H]1C",
"gap": 5.744323384055001
},
"node": null
} |
[
[
3.5346,
-2.4438,
-0.99
],
[
8.3394,
0.6129,
2.2661
],
[
7.6735,
-2.4912,
-1.7098
],
[
3.9773,
-1.2112,
-0.1827
],
[
6.0609,
2.6687,
-2.5453
],
[
3.9488,
0.0461,
-1.0069
],
[
4.6658,
2.1858,
-2.1227
],
[... | [
6,
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,
1,
1
] | [
[
6.890600000000001,
0,
0
],
[
0,
7.0961,
0
],
[
0,
0,
6.2424
]
] | {
"object": {
"SMILES": "CC/C=C1/CCCC1(C(=O)OC)C(=O)OC",
"gap": 6.22052262243
},
"node": null
} |
[
[
-2.1959,
1.6495,
-2.079
],
[
-2.2972,
0.0144,
-3.8701
],
[
-2.7392,
0.7125,
-1.2042
],
[
-2.8618,
-0.9099,
-2.9947
],
[
-1.9735,
1.2823,
-3.4011
],
[
-3.0705,
-0.5741,
-1.651
],
[
-4.345,
-3.4885,
0.3056
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.9032999999999998,
0,
0
],
[
0,
8.208,
0
],
[
0,
0,
6.2033
]
] | {
"object": {
"SMILES": "O=C1N=N[C@H](F)C(Nc2ccc(F)cc2)=C1F",
"gap": 3.2925775910500006
},
"node": null
} |
[
[
-0.6809,
1.7363,
-0.8595
],
[
1.3135,
0.3564,
-0.8262
],
[
-1.4643,
0.6148,
-0.5925
],
[
0.5242,
-0.7639,
-0.5824
],
[
0.6964,
1.5937,
-0.9705
],
[
-0.8697,
-0.6487,
-0.4654
],
[
-3.7696,
-1.6619,
-1.3451
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.2279,
0,
0
],
[
0,
6.5851,
0
],
[
0,
0,
3.8596
]
] | {
"object": {
"SMILES": "O=C1N=N[C@H](F)C(F)=C1Nc1ccc(F)cc1",
"gap": 2.593244995265
},
"node": null
} |
[
[
0.1633,
-0.4229,
-0.4182
],
[
2.6555,
-0.4806,
-0.8831
],
[
1.8787,
0.8481,
0.953
],
[
3.9683,
-0.0985,
-0.6215
],
[
3.184,
1.2551,
1.2152
],
[
1.5844,
-0.0172,
-0.108
],
[
4.2421,
0.7916,
0.4237
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.655,
0,
0
],
[
0,
3.7489999999999997,
0
],
[
0,
0,
4.2092
]
] | {
"object": {
"SMILES": "Cc1ccc(NC2=C(F)C(=O)N=N[C@@H]2F)cc1",
"gap": 3.21638571291
},
"node": null
} |
[
[
0.253,
-0.2883,
-0.0362
],
[
2.5428,
-1.3834,
-0.0874
],
[
2.4181,
0.9911,
-0.3672
],
[
3.9254,
-1.3319,
-0.2383
],
[
3.8026,
1.064,
-0.5035
],
[
1.7573,
-0.226,
-0.1591
],
[
4.5713,
-0.1064,
-0.4534
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4591,
0,
0
],
[
0,
6.2138,
0
],
[
0,
0,
4.1258
]
] | {
"object": {
"SMILES": "Cc1ccc(NC2=C(F)[C@@H](F)N=NC2=O)cc1",
"gap": 2.4789571780549995
},
"node": null
} |
[
[
0.3958,
1.2533,
-0.6054
],
[
-1.2548,
-0.2908,
0.2951
],
[
1.5003,
0.3202,
-0.0989
],
[
-0.0896,
-1.17,
0.7669
],
[
-0.5829,
3.4157,
1.1176
],
[
-1.3343,
2.1123,
0.9721
],
[
-2.564,
2.1333,
1.6031
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.802099999999999,
0,
0
],
[
0,
7.5584999999999996,
0
],
[
0,
0,
4.4022
]
] | {
"object": {
"SMILES": "O=C1[N]N=C(F)[C](N2CCOCC2)[C@@H]1F",
"gap": 3.0939344801850006
},
"node": null
} |
[
[
0.6058,
1.1921,
-0.1795
],
[
-1.3956,
-0.1712,
0.1408
],
[
1.3962,
-0.097,
-0.3822
],
[
-0.5169,
-1.4052,
-0.0659
],
[
-2.4667,
2.3325,
1.3129
],
[
-1.1668,
1.966,
1.3573
],
[
-3.0355,
3.4142,
2.1609
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4862,
0,
0
],
[
0,
6.547599999999999,
0
],
[
0,
0,
4.562
]
] | {
"object": {
"SMILES": "O=C1N=N[C@H](F)C(F)=C1N1CCOCC1",
"gap": 3.132030419255
},
"node": null
} |
[
[
2.4969,
4.9496,
4.1738
],
[
3.268,
4.3952,
3.2269
],
[
3.7342,
3.0159,
3.2435
],
[
4.5056,
2.466,
2.2905
],
[
4.9965,
1.0453,
2.2733
],
[
6.5326,
0.919,
2.2072
],
[
11.3942,
0.3999,
4.9964
],
[
10.8... | [
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
] | [
[
9.8939,
0,
0
],
[
0,
6.973999999999999,
0
],
[
0,
0,
5.1603
]
] | {
"object": {
"SMILES": "C=C/C=C/CCCO[C@@H]1CCCO1",
"gap": 5.46948839505
},
"node": null
} |
[
[
3.6551,
-1.2049,
0.1281
],
[
2.0955,
-1.1576,
-1.8848
],
[
8.8182,
3.262,
-0.8473
],
[
6.7374,
5.2061,
-2.1969
],
[
7.6335,
4.2009,
-2.9463
],
[
5.5354,
4.6142,
-1.4164
],
[
3.5105,
-0.9438,
-1.3673
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2963,
0,
0
],
[
0,
8.1624,
0
],
[
0,
0,
4.5497
]
] | {
"object": {
"SMILES": "CC(C)Oc1noc2c1/C(=N\\N)CCC[C@H]2C",
"gap": 5.145672912955
},
"node": null
} |
[
[
1.1973,
1.0248,
-1.3711
],
[
4.2501,
0.8443,
-2.4537
],
[
3.6681,
1.7273,
-1.3313
],
[
4.2776,
-0.5655,
-1.8328
],
[
0.2783,
-4.2582,
2.8864
],
[
2.5685,
0.8546,
-0.6798
],
[
3.1178,
-0.5628,
-0.8505
],
... | [
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,
1,
1,
1,
1
] | [
[
5.5302999999999995,
0,
0
],
[
0,
9.763300000000001,
0
],
[
0,
0,
6.974
]
] | {
"object": {
"SMILES": "C[C@@H]1CCC/C1=N/Nc1nc(C(=O)O)cs1",
"gap": 4.737502137205
},
"node": null
} |
[
[
1.2212,
-0.3182,
-0.1158
],
[
3.4937,
-3.1471,
-2.7022
],
[
2.7831,
-0.4771,
1.8535
],
[
0.6784,
-1.4035,
-1.0605
],
[
2.6,
-2.8403,
-1.5021
],
[
-0.0689,
-2.5651,
-0.3769
],
[
1.9058,
-4.0652,
-0.9117
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.267799999999999,
0,
0
],
[
0,
5.9191,
0
],
[
0,
0,
6.5622
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@H](CN=C=S)[C@@H](O)[C@@H](O)[C@H]1O",
"gap": 6.010994957545001
},
"node": null
} |
[
[
7.3562,
-1.509,
-4.856
],
[
7.0446,
1.4889,
-0.6249
],
[
6.7295,
-0.343,
-4.7103
],
[
11.1909,
-0.5053,
-3.0823
],
[
10.3894,
-0.9543,
-2.0336
],
[
10.8346,
0.6555,
-3.7741
],
[
9.2342,
-0.2513,
-1.6807
]... | [
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,
1,
1,
1,
1
] | [
[
7.054100000000001,
0,
0
],
[
0,
6.3675999999999995,
0
],
[
0,
0,
5.9486
]
] | {
"object": {
"SMILES": "C=CCN(C=S)[C@@H](C)c1ccccc1",
"gap": 4.67491595159
},
"node": null
} |
[
[
2.058,
3.0889,
0.435
],
[
5.055,
-0.4216,
-0.0267
],
[
2.7511,
2.0327,
0.0069
],
[
3.11,
0.8526,
0.8781
],
[
6.6722,
0.8223,
2.114
],
[
5.3977,
1.2028,
1.8057
],
[
4.9632,
2.512,
2.4383
],
[
7.5845,... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.032400000000001,
0,
0
],
[
0,
5.3378,
0
],
[
0,
0,
4.5716
]
] | {
"object": {
"SMILES": "C=CCN(C)C1=C(F)C(=O)N=N[C@@H]1F",
"gap": 3.43951907032
},
"node": null
} |
[
[
2.1202,
3.6596,
-0.0469
],
[
4.8003,
-0.2258,
-1.0956
],
[
2.7517,
2.5652,
0.3835
],
[
3.0627,
1.3764,
-0.4829
],
[
6.7215,
2.1202,
-0.6031
],
[
5.3129,
2.1779,
-1.0827
],
[
7.7321,
2.0542,
-1.4851
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2153,
0,
0
],
[
0,
5.4852,
0
],
[
0,
0,
4.8491
]
] | {
"object": {
"SMILES": "C=CCN(C)[C@@H]1C(=O)N=NC(F)=C1F",
"gap": 2.7429076130400003
},
"node": null
} |
[
[
-1.476,
-0.847,
-0.7123
],
[
-0.9711,
0.0707,
-1.6338
],
[
-0.6274,
-1.3927,
0.2541
],
[
0.3751,
0.4387,
-1.5876
],
[
0.7157,
-1.0202,
0.3011
],
[
2.6824,
0.3381,
-0.5533
],
[
1.2309,
-0.0969,
-0.619
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.274799999999999,
0,
0
],
[
0,
4.6985,
0
],
[
0,
0,
4.777699999999999
]
] | {
"object": {
"SMILES": "OC1=NN[C@H](F)[C@@H](NCc2ccccc2)[C@H]1F",
"gap": 5.885822586315001
},
"node": null
} |
[
[
7.3553,
-1.5226,
5.9901
],
[
1.2569,
-6.9931,
3.9683
],
[
0.1446,
-5.7415,
5.7231
],
[
2.0136,
-5.8676,
3.6483
],
[
0.9007,
-4.6216,
5.3964
],
[
5.1614,
-2.4097,
5.0443
],
[
4.164,
-3.312,
4.9951
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6791,
0,
0
],
[
0,
8.2275,
0
],
[
0,
0,
3.9281
]
] | {
"object": {
"SMILES": "CC(=O)/C=C/Sc1ccc(O)cc1",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
1.4895,
1.8952,
-1.4344
],
[
6.2762,
-0.0146,
0.8521
],
[
3.4004,
-1.3074,
1.9322
],
[
2.6173,
1.3414,
-1.8813
],
[
7.5091,
0.0516,
-4.1333
],
[
7.4032,
1.1237,
-3.2465
],
[
6.6566,
-1.0454,
-3.9906
],
... | [
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
] | [
[
7.4239999999999995,
0,
0
],
[
0,
4.8254,
0
],
[
0,
0,
7.9245
]
] | {
"object": {
"SMILES": "C=CC/C(=C(/C)[C@@H](C)O)c1ccccc1",
"gap": 5.706227444985001
},
"node": null
} |
[
[
0.5141,
1.3464,
-0.2133
],
[
1.2266,
0.3036,
0.6603
],
[
-0.9861,
1.0379,
-0.3273
],
[
0.9309,
-1.1308,
0.1921
],
[
-1.2083,
-0.4139,
-0.7667
],
[
-0.421,
-3.3454,
1.6238
],
[
-1.1757,
-2.229,
0.9374
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6190999999999995,
0,
0
],
[
0,
7.9298,
0
],
[
0,
0,
4.2815
]
] | {
"object": {
"SMILES": "O=C1[N]N=C(F)[C](N2CCCCC2)[C@@H]1F",
"gap": 3.1265881422450006
},
"node": null
} |
[
[
9.4165,
-3.4765,
0.9543
],
[
8.759,
-2.3894,
0.5521
],
[
7.253,
-2.2954,
0.4868
],
[
6.5213,
-2.8024,
3.4601
],
[
6.4989,
-1.6179,
2.791
],
[
6.3458,
-0.4076,
3.6834
],
[
6.208,
-2.88,
4.8685
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9676,
0,
0
],
[
0,
5.0025,
0
],
[
0,
0,
6.0684000000000005
]
] | {
"object": {
"SMILES": "C=CCNC1=C(F)C(=O)N=N[C@@H]1F",
"gap": 3.665373566235001
},
"node": null
} |
[
[
0.7129,
1.4239,
-0.1774
],
[
0.4501,
1.0115,
1.2766
],
[
-0.3094,
0.7659,
-1.1137
],
[
0.3944,
-0.513,
1.4152
],
[
-0.3301,
-0.7567,
-0.9323
],
[
-1.8873,
-2.4837,
1.9871
],
[
-1.2535,
-2.2516,
0.8137
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3556,
0,
0
],
[
0,
7.1276,
0
],
[
0,
0,
5.234
]
] | {
"object": {
"SMILES": "O=C1N=N[C@H](F)C(F)=C1N1CCCCC1",
"gap": 2.9442718624099995
},
"node": null
} |
[
[
-1.6255,
-0.067,
0.0374
],
[
-0.8163,
-1.182,
-0.1991
],
[
-1.0483,
1.1297,
0.4613
],
[
0.5619,
-1.0976,
-0.011
],
[
0.3338,
1.211,
0.6472
],
[
2.6505,
0.1902,
0.6034
],
[
1.152,
0.1003,
0.416
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.0222,
0,
0
],
[
0,
4.6475,
0
],
[
0,
0,
3.6182
]
] | {
"object": {
"SMILES": "OC1=NN[C@H](F)[C@@H](F)[C@H]1NCc1ccccc1",
"gap": 5.341594885315001
},
"node": null
} |
[
[
10.2726,
3.8221,
5.1655
],
[
9.5559,
2.7159,
5.367
],
[
8.6632,
2.0604,
4.3484
],
[
9.0996,
0.6235,
4.0048
],
[
8.1563,
-0.0724,
3.0152
],
[
11.6467,
-6.5502,
0.2184
],
[
11.7329,
-6.1007,
1.6912
],
[
... | [
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,
1,
1
] | [
[
6.0166,
0,
0
],
[
0,
11.8459,
0
],
[
0,
0,
8.3421
]
] | {
"object": {
"SMILES": "C=CCCCCCN[C@H](C(=O)O)C1CCCC1",
"gap": 7.0885658055250005
},
"node": null
} |
[
[
6.5449,
3.7344,
5.3863
],
[
10.0833,
-0.7786,
-2.5502
],
[
9.2528,
-3.13,
-3.0201
],
[
6.3632,
2.4247,
5.5588
],
[
6.5878,
1.3696,
4.5095
],
[
7.6833,
0.3614,
4.9111
],
[
7.8644,
-0.8116,
3.9345
],
[
... | [
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
] | [
[
5.9698,
0,
0
],
[
0,
8.357700000000001,
0
],
[
0,
0,
10.5841
]
] | {
"object": {
"SMILES": "C=CCCCCCN[C@H](C(=O)O)C(C)C",
"gap": 7.202853622735001
},
"node": null
} |
[
[
2.4621,
-1.9938,
-1.4536
],
[
2.1037,
2.5203,
-4.7981
],
[
-0.6106,
2.8031,
-3.7349
],
[
1.9949,
-0.7467,
-1.4989
],
[
4.1036,
3.7185,
-2.6041
],
[
4.0055,
2.5887,
-1.5721
],
[
2.705,
4.2239,
-2.98
],
[... | [
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
] | [
[
6.5108,
0,
0
],
[
0,
7.8063,
0
],
[
0,
0,
5.6473
]
] | {
"object": {
"SMILES": "C=C[C@H](O)[C@@H]1CCC[C@](C)(OC)O1",
"gap": 7.379727625560001
},
"node": null
} |
[
[
0.3973,
1.7606,
-1.9895
],
[
1.7689,
1.429,
-2.5593
],
[
5.3595,
1.0654,
3.5742
],
[
6.4856,
1.4345,
4.5482
],
[
5.8226,
1.0531,
2.103
],
[
6.0213,
1.4533,
6.0104
],
[
4.7318,
0.6398,
1.1617
],
[
7.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3673,
0,
0
],
[
0,
3.5691,
0
],
[
0,
0,
12.7094
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/CCCCCC(=O)Cl",
"gap": 6.1497730213
},
"node": null
} |
[
[
-0.282,
-1.1747,
-0.1019
],
[
1.1174,
-1.524,
0.4367
],
[
6.2064,
1.8116,
-1.833
],
[
5.7741,
1.8551,
-0.5354
],
[
-1.3688,
0.3856,
1.6375
],
[
-0.5035,
0.27,
0.3834
],
[
5.365,
1.2655,
-2.8963
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6436,
0,
0
],
[
0,
4.5122,
0
],
[
0,
0,
6.413600000000001
]
] | {
"object": {
"SMILES": "O=C1C=C[N]C2=C([C@@H]3CC[C@@H](CO)O3)[N]N[C@H]12",
"gap": 3.5483646105200006
},
"node": null
} |
[
[
-0.6673,
-0.9258,
-0.2105
],
[
0.7751,
-1.1655,
0.2865
],
[
4.2139,
-1.4466,
0.6223
],
[
5.6269,
-1.703,
0.706
],
[
-1.6787,
0.5901,
1.6206
],
[
-0.9847,
0.5006,
0.2633
],
[
3.8437,
-0.1259,
0.6058
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8705,
0,
0
],
[
0,
5.5319,
0
],
[
0,
0,
3.6625
]
] | {
"object": {
"SMILES": "O=C1N=C[CH]c2c1n[nH]c2[C]1CC[C@@H](CO)O1",
"gap": 2.615014103305
},
"node": null
} |
[
[
2.0932,
0.0268,
2.268
],
[
3.7061,
-0.4675,
0.3636
],
[
-0.7109,
-1.7345,
-5.411
],
[
-0.3215,
-0.2668,
-5.6483
],
[
0.1671,
-2.3962,
-4.3339
],
[
-0.2459,
0.5094,
-4.3249
],
[
1.346,
0.5615,
-2.3703
],
... | [
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,
1,
1
] | [
[
6.0339,
0,
0
],
[
0,
5.782100000000001,
0
],
[
0,
0,
9.2096
]
] | {
"object": {
"SMILES": "CC1(C)O[C@H]2CN3CCCC[C@H]3[C@]3(CO3)[C@H]2O1",
"gap": 7.295372331905
},
"node": null
} |
[
[
1.6098,
-0.1741,
2.1326
],
[
3.8074,
0.2962,
0.937
],
[
-0.8404,
-1.8439,
-5.2941
],
[
-0.5145,
-0.3685,
-5.5807
],
[
0.1654,
-2.4657,
-4.311
],
[
-0.3334,
0.4278,
-4.2801
],
[
1.3495,
0.5582,
-2.4183
],
... | [
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
] | [
[
6.1793,
0,
0
],
[
0,
5.1021,
0
],
[
0,
0,
8.9969
]
] | {
"object": {
"SMILES": "CC1(C)O[C@H]2CN3CCCC[C@H]3C(=O)[C@H]2O1",
"gap": 4.96879891013
},
"node": null
} |
[
[
2.9798,
4.3136,
0.9532
],
[
7.137,
-1.8983,
-0.9826
],
[
2.5801,
4.2655,
-0.5265
],
[
3.0153,
2.9882,
-1.265
],
[
8.3824,
4.0895,
-5.1132
],
[
4.5341,
2.8214,
-1.4062
],
[
7.2057,
3.4362,
-5.4828
],
[
... | [
6,
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
] | [
[
8.3323,
0,
0
],
[
0,
7.8069,
0
],
[
0,
0,
7.9722
]
] | {
"object": {
"SMILES": "CCCCC/C(=C\\[C@@H](C)O)c1ccccc1",
"gap": 5.54023799618
},
"node": null
} |
[
[
2.7841,
-3.7203,
-5.6945
],
[
8.6081,
-2.7742,
-3.1541
],
[
4.079,
-3.3604,
-4.9576
],
[
3.8772,
-3.2047,
-3.4436
],
[
5.1521,
-2.8752,
-2.6499
],
[
3.5517,
0.1539,
0.7662
],
[
4.0071,
0.9879,
1.7844
],
... | [
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
] | [
[
7.5921,
0,
0
],
[
0,
6.5307,
0
],
[
0,
0,
9.414
]
] | {
"object": {
"SMILES": "CCCCC/C(=C\\c1ccccn1)[C@@H](C)O",
"gap": 5.03410623425
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.