position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.545,
0.1809,
0.4812
],
[
0.9589,
-5.2575,
0.3322
],
[
2.1552,
-5.1858,
1.0492
],
[
0.5416,
-4.1551,
-0.4152
],
[
2.9193,
-4.0212,
1.0287
],
[
1.3112,
-2.993,
-0.448
],
[
7.5561,
2.8396,
0.4738
],
[
... | [
6,
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
] | [
[
8.6971,
0,
0
],
[
0,
10.079699999999999,
0
],
[
0,
0,
3.1780999999999997
]
] | {
"object": {
"SMILES": "Cc1nc(NC2CC2)sc1-c1ccccc1",
"gap": 4.5851183809250005
},
"node": null
} |
[
[
-1.801,
0.0441,
0.0987
],
[
-1.0842,
-1.14,
0.2915
],
[
-1.1293,
1.2529,
-0.0488
],
[
0.308,
-1.1004,
0.336
],
[
6.2738,
3.2829,
-0.5239
],
[
6.2871,
3.9053,
-1.8966
],
[
0.4194,
3.8494,
0.1153
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6295,
0,
0
],
[
0,
7.2476,
0
],
[
0,
0,
3.1969000000000003
]
] | {
"object": {
"SMILES": "Fc1ccccc1-c1cs/c(=N/C2CC2)[nH]1",
"gap": 3.730680890355
},
"node": null
} |
[
[
-1.5365,
0.7461,
0.0599
],
[
-0.8574,
1.6992,
-0.704
],
[
-0.8137,
-0.2457,
0.7241
],
[
0.5302,
1.6576,
-0.8084
],
[
0.5769,
-0.2847,
0.63
],
[
6.1962,
-3.9256,
-0.0317
],
[
5.1845,
-3.8116,
-1.1452
],
... | [
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
] | [
[
9.8381,
0,
0
],
[
0,
7.4619,
0
],
[
0,
0,
3.4313000000000002
]
] | {
"object": {
"SMILES": "c1ccc(-c2cs/c(=N/C3CC3)[nH]2)cc1",
"gap": 4.07082320348
},
"node": null
} |
[
[
0.5339,
2.2396,
-0.1725
],
[
1.7118,
1.4693,
-0.39
],
[
1.9764,
-6.5366,
0.0504
],
[
1.5014,
-5.7674,
-1.1563
],
[
-0.4282,
1.5592,
0.5225
],
[
4.0019,
-0.6735,
0.1422
],
[
1.9922,
-5.031,
0.0806
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2795000000000005,
0,
0
],
[
0,
10.3091,
0
],
[
0,
0,
2.9756
]
] | {
"object": {
"SMILES": "c1csc(-c2cs/c(=N/C3CC3)[nH]2)c1",
"gap": 3.874901231120001
},
"node": null
} |
[
[
-0.2666,
1.6987,
1.9205
],
[
10.1929,
-1.6976,
3.9136
],
[
6.1422,
0.7846,
3.0563
],
[
7.4556,
0.6681,
3.4961
],
[
5.9568,
-1.6143,
2.9892
],
[
3.3351,
-1.1086,
1.4762
],
[
5.3691,
-0.3574,
2.7842
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.073599999999999,
0,
0
],
[
0,
5.4803999999999995,
0
],
[
0,
0,
3.7421999999999995
]
] | {
"object": {
"SMILES": "C/N=c1/[nH]c(-c2ccc(OC)c(F)c2)cs1",
"gap": 4.20688012873
},
"node": null
} |
[
[
5.8872,
-0.2877,
5.0328
],
[
6.4044,
0.3608,
2.5482
],
[
5.1589,
6.3494,
0.3574
],
[
5.3211,
2.6685,
-0.1231
],
[
5.7552,
0.4431,
3.7419
],
[
6.2382,
7.0855,
-0.431
],
[
5.7592,
1.355,
1.7622
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3004,
0,
0
],
[
0,
9.3292,
0
],
[
0,
0,
7.062399999999999
]
] | {
"object": {
"SMILES": "Cc1cc(OCC(=O)OCC(=N)O)no1",
"gap": 6.419165733295001
},
"node": null
} |
[
[
0.9815,
0.4952,
0.9105
],
[
2.1675,
0.2782,
0.9125
],
[
7.9099,
0.3285,
1.0178
],
[
6.5319,
0.2136,
0.9657
],
[
3.6056,
0.0227,
0.9207
],
[
7.7279,
2.738,
1.2497
],
[
5.5158,
3.7985,
1.2875
],
[
6.3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6785,
0,
0
],
[
0,
5.4718,
0
],
[
0,
0,
1.7618
]
] | {
"object": {
"SMILES": "C#CCNc1ccc([N+](=O)[O-])cc1C#N",
"gap": 4.21776468275
},
"node": null
} |
[
[
1.6037,
2.7798,
0.1938
],
[
2.6832,
2.2431,
0.1801
],
[
8.1343,
0.5781,
-0.0353
],
[
6.8032,
0.9172,
0.0373
],
[
3.9902,
1.5901,
0.162
],
[
8.7461,
2.9003,
-0.2154
],
[
10.5564,
1.1952,
-0.2418
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6079,
0,
0
],
[
0,
5.9383,
0
],
[
0,
0,
1.7610000000000001
]
] | {
"object": {
"SMILES": "C#CCNc1ccc(C=O)cc1[N+](=O)[O-]",
"gap": 3.86945895411
},
"node": null
} |
[
[
2.4097,
2.7201,
0.0191
],
[
11.4075,
-0.0485,
-3.5969
],
[
3.242,
1.9679,
-0.4224
],
[
7.7546,
-0.8148,
-2.5411
],
[
6.6296,
-0.2033,
-2.0362
],
[
4.2504,
1.0554,
-0.9572
],
[
8.9476,
1.2669,
-2.5036
],
... | [
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
] | [
[
10.4707,
0,
0
],
[
0,
5.9699,
0
],
[
0,
0,
4.703799999999999
]
] | {
"object": {
"SMILES": "C#CCNc1ccc(C(C)=O)cc1[N+](=O)[O-]",
"gap": 3.83680529205
},
"node": null
} |
[
[
3.0727,
2.3992,
0.4861
],
[
-2.002,
4.0687,
2.77
],
[
-3.096,
3.8297,
3.6128
],
[
-1.1086,
3.0575,
2.4539
],
[
-3.2751,
2.5601,
4.1314
],
[
0.9603,
1.04,
2.0968
],
[
-1.2601,
1.7489,
2.9678
],
[
-2.... | [
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
] | [
[
8.0353,
0,
0
],
[
0,
5.774,
0
],
[
0,
0,
5.2865
]
] | {
"object": {
"SMILES": "C/N=C(/O)CNc1ccccc1[N+](=O)[O-]",
"gap": 3.71707519783
},
"node": null
} |
[
[
1.8768,
1.4347,
0.0395
],
[
-2.1533,
7.2395,
-0.5556
],
[
-1.4166,
6.1569,
-0.128
],
[
-4.0357,
6.511,
0.754
],
[
0.1208,
3.8009,
0.7078
],
[
-4.2621,
8.5982,
-0.5821
],
[
-3.4787,
7.4374,
-0.1174
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2362,
0,
0
],
[
0,
9.0974,
0
],
[
0,
0,
4.3872
]
] | {
"object": {
"SMILES": "C/N=C(/O)CNc1ccc(C=O)cc1[N+](=O)[O-]",
"gap": 3.899391477665001
},
"node": null
} |
[
[
-0.0455,
-4.7584,
0.1454
],
[
0.7323,
-1.0655,
-0.4966
],
[
7.9198,
-4.438,
2.0998
],
[
0.0375,
-2.2686,
-0.343
],
[
8.8834,
-3.9633,
1.2143
],
[
2.1105,
-1.0288,
-0.3207
],
[
6.5668,
-4.1898,
1.869
],
... | [
6,
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
] | [
[
11.3987,
0,
0
],
[
0,
5.3660000000000005,
0
],
[
0,
0,
4.5625
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)Oc2cccc(C#N)c2)c1",
"gap": 5.34975830083
},
"node": null
} |
[
[
2.5739,
2.5434,
1.9672
],
[
1.1597,
-4.6809,
-0.5779
],
[
1.589,
3.3523,
1.4063
],
[
1.3403,
-3.3364,
-0.2548
],
[
2.2506,
-5.4816,
-0.9196
],
[
2.6732,
1.1928,
1.6294
],
[
0.7757,
1.4433,
0.1343
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9064,
0,
0
],
[
0,
10.9309,
0
],
[
0,
0,
3.9417999999999997
]
] | {
"object": {
"SMILES": "N#Cc1cccc(OC(=O)c2cccc(F)c2)c1",
"gap": 5.2055379600650005
},
"node": null
} |
[
[
0.6699,
-1.126,
0.7212
],
[
10.5024,
-2.5299,
-0.5216
],
[
11.0546,
-1.7994,
-1.5702
],
[
9.1466,
-2.4105,
-0.2164
],
[
2.6842,
0.3365,
0.233
],
[
2.971,
-2.0547,
0.2246
],
[
4.0322,
0.5027,
-0.069
],
[... | [
6,
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
] | [
[
11.9765,
0,
0
],
[
0,
4.6883,
0
],
[
0,
0,
6.0145
]
] | {
"object": {
"SMILES": "Cc1ccc(C(=O)Oc2cccc(C#N)c2)cc1",
"gap": 5.347037162325001
},
"node": null
} |
[
[
-1.7062,
-0.6346,
-0.6231
],
[
-2.9642,
-0.0247,
-0.5901
],
[
3.7502,
5.3157,
-1.0452
],
[
3.6011,
6.4278,
-0.221
],
[
2.7505,
4.3451,
-1.1343
],
[
-0.5611,
0.1506,
-0.5868
],
[
-3.068,
1.3622,
-0.5202
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.685099999999998,
0,
0
],
[
0,
10.363,
0
],
[
0,
0,
3.8373999999999997
]
] | {
"object": {
"SMILES": "N#Cc1cccc(OC(=O)c2ccccc2F)c1",
"gap": 5.216422514085
},
"node": null
} |
[
[
-0.7202,
1.135,
-1.2056
],
[
2.4416,
-7.0904,
-1.3867
],
[
-1.1874,
2.1551,
-0.2759
],
[
0.5396,
0.5863,
-0.9644
],
[
2.8174,
-5.8167,
-0.9733
],
[
1.75,
-4.1187,
0.6545
],
[
2.7493,
-3.0028,
0.5993
],
... | [
6,
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
] | [
[
6.2715,
0,
0
],
[
0,
11.4816,
0
],
[
0,
0,
4.4093
]
] | {
"object": {
"SMILES": "N#C[C]1[CH][CH][CH][C](OC(=O)C[CH]c2c[c]co2)[CH]1",
"gap": 1.983709970145
},
"node": null
} |
[
[
4.7108,
1.7049,
0.1577
],
[
4.0517,
2.8978,
-0.129
],
[
4.0132,
0.4984,
0.2299
],
[
0.082,
-2.697,
0.5652
],
[
1.497,
-4.1644,
-0.7533
],
[
-0.809,
-3.7441,
0.7797
],
[
0.6134,
-5.2171,
-0.5464
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4934,
0,
0
],
[
0,
11.298,
0
],
[
0,
0,
2.7116
]
] | {
"object": {
"SMILES": "N#Cc1cccc(OC(=O)c2ccc(F)cc2)c1",
"gap": 5.355200577840001
},
"node": null
} |
[
[
1.7445,
-0.4786,
0.9563
],
[
4.1428,
-1.944,
-3.4024
],
[
1.8831,
-0.3969,
-0.5667
],
[
3.0823,
-1.0858,
-2.7067
],
[
5.749,
-5.2089,
-0.1721
],
[
4.9356,
-5.6618,
0.8652
],
[
5.8404,
-3.8502,
-0.4659
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6047,
0,
0
],
[
0,
7.692100000000001,
0
],
[
0,
0,
8.0502
]
] | {
"object": {
"SMILES": "CCC(CC)/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.01233712621
},
"node": null
} |
[
[
7.2277,
-1.3991,
-5.0612
],
[
6.1883,
-2.4219,
-4.5871
],
[
6.2153,
-2.7048,
-3.0758
],
[
5.8431,
-1.4999,
-2.2008
],
[
9.1339,
-1.2963,
3
],
[
10.1625,
-1.1203,
2.075
],
[
7.8176,
-0.9857,
2.6693
],
[
... | [
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
] | [
[
7.973400000000001,
0,
0
],
[
0,
3.6252,
0
],
[
0,
0,
10.1446
]
] | {
"object": {
"SMILES": "CCCCC/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.028663957240001
},
"node": null
} |
[
[
2.6966,
-0.659,
2.8689
],
[
4.9598,
-1.6537,
2.3251
],
[
4.0915,
3.9006,
-0.3107
],
[
2.8631,
4.1127,
-0.9338
],
[
4.726,
2.6624,
-0.388
],
[
3.3997,
-0.8332,
0.4525
],
[
2.9038,
1.8058,
-1.7252
],
[
... | [
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
] | [
[
5.864199999999999,
0,
0
],
[
0,
7.752699999999999,
0
],
[
0,
0,
6.732
]
] | {
"object": {
"SMILES": "CC(C)C/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.055875342290001
},
"node": null
} |
[
[
5.4463,
-2.705,
-1.9876
],
[
4.6699,
-1.6118,
-1.2469
],
[
5.0945,
-0.1958,
-1.6559
],
[
0.9479,
2.9435,
-3.9595
],
[
-0.049,
2.88,
-2.9869
],
[
2.2906,
3.0266,
-3.5993
],
[
4.3002,
0.8982,
-0.9104
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0261,
0,
0
],
[
0,
6.89,
0
],
[
0,
0,
5.2245
]
] | {
"object": {
"SMILES": "CCCC/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.042269649765
},
"node": null
} |
[
[
8.3462,
3.3416,
-0.0456
],
[
1.8505,
1.8348,
1.3176
],
[
2.2506,
2.0759,
2.6303
],
[
2.7684,
1.4104,
0.3583
],
[
4.526,
1.4466,
2.0177
],
[
4.0337,
2.1189,
4.3224
],
[
5.7214,
2.9974,
-0.9923
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.534099999999999,
0,
0
],
[
0,
3.086,
0
],
[
0,
0,
7.7011
]
] | {
"object": {
"SMILES": "CSC/C(O)=N\\c1cccc(C#N)c1",
"gap": 5.02866395724
},
"node": null
} |
[
[
0.5866,
-0.4565,
1.3494
],
[
7.4074,
4.4688,
-1.0737
],
[
6.6804,
4.2028,
-2.3997
],
[
6.6775,
3.5587,
-0.0649
],
[
6.4685,
2.6792,
-2.3851
],
[
2.6506,
-1.2004,
0.0665
],
[
3.9954,
-1.0763,
-0.2739
],
... | [
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,
1,
1
] | [
[
8.5111,
0,
0
],
[
0,
7.514799999999999,
0
],
[
0,
0,
5.6423000000000005
]
] | {
"object": {
"SMILES": "Cc1ccc(/N=C(/O)C2CCCC2)c(F)c1",
"gap": 5.379690824385
},
"node": null
} |
[
[
1.0029,
-3.0159,
1.2569
],
[
2.2812,
-1.2101,
-3.161
],
[
1.8766,
-0.5771,
-1.9827
],
[
6.9392,
-1.3217,
-1.4673
],
[
3.5952,
-1.6523,
-3.2837
],
[
5.9485,
-1.9851,
-2.4312
],
[
2.7885,
-0.4066,
-0.9441
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8437,
0,
0
],
[
0,
4.525499999999999,
0
],
[
0,
0,
7.6427
]
] | {
"object": {
"SMILES": "CSC/C(O)=N\\[C@H]1CCCc2ccccc21",
"gap": 6.000110403525
},
"node": null
} |
[
[
0.1939,
0.1239,
0.0694
],
[
2.7976,
4.1012,
0.6788
],
[
3.9752,
3.8196,
1.3665
],
[
2.6163,
-0.8793,
0.8362
],
[
2.284,
3.155,
-0.2069
],
[
2.3173,
1.0036,
-1.4564
],
[
4.6177,
2.5991,
1.1587
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3519,
0,
0
],
[
0,
7.4995,
0
],
[
0,
0,
5.8841
]
] | {
"object": {
"SMILES": "[CH2]/C(O)=N\\[C@@H]1CC[S](C)Cc2ccccc21",
"gap": 3.84224756906
},
"node": null
} |
[
[
0.9728,
0.2063,
-1.4434
],
[
-0.7658,
-0.8213,
0.1042
],
[
-0.4813,
-1.6638,
-2.2394
],
[
5.546,
-0.1099,
4.7971
],
[
5.4867,
1.2728,
4.6321
],
[
4.8467,
-0.9547,
3.9376
],
[
4.0069,
0.9635,
2.7219
],
[... | [
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
] | [
[
7.674200000000001,
0,
0
],
[
0,
7.308199999999999,
0
],
[
0,
0,
8.6472
]
] | {
"object": {
"SMILES": "CC(C)(C)/N=C(/O)COc1cccc(C=O)c1",
"gap": 4.53341674933
},
"node": null
} |
[
[
-0.1612,
1.3247,
-0.1687
],
[
-0.3565,
2.2739,
0.8246
],
[
1.0986,
0.7454,
-0.3727
],
[
5.4883,
-3.8639,
-2.3855
],
[
5.8541,
-2.8584,
-3.4416
],
[
1.9866,
2.0842,
1.4387
],
[
0.545,
3.6663,
2.7009
],
[... | [
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
] | [
[
8.209900000000001,
0,
0
],
[
0,
8.8193,
0
],
[
0,
0,
7.6835
]
] | {
"object": {
"SMILES": "O=Cc1cccc(OC/C(O)=N\\C2CC2)c1",
"gap": 4.34837933099
},
"node": null
} |
[
[
0.577,
2.3322,
-1.2333
],
[
-0.3382,
1.672,
-0.4087
],
[
1.9098,
1.939,
-1.2541
],
[
7.8204,
-1.5518,
0.6017
],
[
7.5525,
-0.5061,
-1.5735
],
[
6.4755,
-1.3194,
0.8678
],
[
6.2063,
-0.2863,
-1.2985
],
[... | [
6,
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
] | [
[
12.7838,
0,
0
],
[
0,
5.194,
0
],
[
0,
0,
4.5236
]
] | {
"object": {
"SMILES": "N#Cc1ccc(COc2cccc(C=O)c2)cc1",
"gap": 4.74022327571
},
"node": null
} |
[
[
5.9981,
-1.3711,
-2.7986
],
[
3.3204,
0.5624,
-1.809
],
[
6.4571,
-0.1124,
-2.0496
],
[
5.6685,
0.2064,
-0.7611
],
[
4.4274,
1.1328,
-0.9098
],
[
4.8272,
2.5188,
-1.352
],
[
5.7278,
4.8633,
-1.5643
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0884,
0,
0
],
[
0,
8.851,
0
],
[
0,
0,
3.7729
]
] | {
"object": {
"SMILES": "CCC[C@H](C)c1n[nH]c(=N)s1",
"gap": 5.63819898236
},
"node": null
} |
[
[
4.3249,
-3.1459,
1.3009
],
[
4.1024,
-1.7551,
0.6978
],
[
6.5842,
3.3029,
-4.3925
],
[
5.6827,
3.3814,
-3.3336
],
[
7.0599,
2.0502,
-4.7931
],
[
4.7552,
-1.6112,
-0.6833
],
[
5.2503,
2.2302,
-2.667
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1229000000000005,
0,
0
],
[
0,
8.276,
0
],
[
0,
0,
7.9069
]
] | {
"object": {
"SMILES": "CCC[C@@H](Oc1ccccc1)/C(O)=N\\N",
"gap": 5.673573782925001
},
"node": null
} |
[
[
0.7634,
0.0483,
-0.4852
],
[
2.29,
0.014,
-0.357
],
[
8.4507,
3.6461,
2.1771
],
[
7.4169,
4.5845,
2.0962
],
[
8.2573,
2.3725,
1.6473
],
[
2.8893,
1.4058,
-0.1153
],
[
6.2058,
4.2492,
1.5002
],
[
7.0... | [
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
] | [
[
9.098,
0,
0
],
[
0,
6.5390999999999995,
0
],
[
0,
0,
5.9546
]
] | {
"object": {
"SMILES": "CCC[C@H](Oc1ccccc1)/C(O)=N\\N",
"gap": 5.499420918605001
},
"node": null
} |
[
[
8.5329,
-0.2267,
0.0921
],
[
7.5916,
-1.2552,
-0.5394
],
[
2.8509,
-4.0483,
3.5273
],
[
2.1615,
-5.0615,
4.2277
],
[
6.4392,
-1.6605,
0.3863
],
[
1.2283,
-2.3702,
4.269
],
[
4.1484,
-1.9511,
2.0948
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.1219,
0,
0
],
[
0,
6.752000000000001,
0
],
[
0,
0,
8.7447
]
] | {
"object": {
"SMILES": "CCC/N=C(/O)COc1ccc2c(c1)OCO2",
"gap": 5.374248547375
},
"node": null
} |
[
[
4.775,
-4.1922,
-2.0468
],
[
6.0204,
-2.473,
-3.4332
],
[
3.857,
2.0523,
2.2094
],
[
4.343,
2.6655,
3.3741
],
[
5.7495,
0.4998,
2.1544
],
[
4.5954,
-0.6186,
-0.1891
],
[
7.3601,
1.7563,
5.1164
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.702400000000001,
0,
0
],
[
0,
8.329799999999999,
0
],
[
0,
0,
10.3825
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/O)COc1ccc2c(c1)OCO2",
"gap": 5.303498946245
},
"node": null
} |
[
[
1.0153,
0.1657,
0.3059
],
[
3.055,
0.901,
1.4679
],
[
2.3485,
-2.3302,
0.3718
],
[
1.6724,
1.8463,
-1.8322
],
[
3.2533,
-1.1953,
-1.7074
],
[
3.5709,
0.226,
-2.1851
],
[
4.5877,
-1.2924,
0.4489
],
[
... | [
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
] | [
[
5.8663,
0,
0
],
[
0,
6.8062000000000005,
0
],
[
0,
0,
5.4988
]
] | {
"object": {
"SMILES": "CC1(C)[C@](C)(C(=N)O)CC[C@]1(C)C(=O)O",
"gap": 6.859990171105001
},
"node": null
} |
[
[
0.9118,
-0.0663,
0.0544
],
[
2.7524,
0.6685,
1.5391
],
[
2.5102,
-2.4911,
0.374
],
[
4.1924,
1.9504,
-0.6966
],
[
3.0656,
-1.2568,
-1.7783
],
[
3.2247,
0.1982,
-2.2605
],
[
4.6676,
-1.2557,
0.1994
],
[
... | [
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
] | [
[
5.3197,
0,
0
],
[
0,
6.5273,
0
],
[
0,
0,
5.3852
]
] | {
"object": {
"SMILES": "CC1(C)[C@](C)(C(=N)O)CC[C@@]1(C)C(=O)O",
"gap": 7.257276392834999
},
"node": null
} |
[
[
0.6651,
0.617,
0.3903
],
[
9.6006,
-0.4048,
-2.4672
],
[
2.9915,
1.4119,
-0.1584
],
[
7.3389,
-2.6995,
-0.7014
],
[
2.1231,
0.3853,
0.1087
],
[
8.5373,
-1.4578,
-2.3137
],
[
6.0608,
-1.9231,
-0.5039
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.4458,
0,
0
],
[
0,
5.874599999999999,
0
],
[
0,
0,
4.9169
]
] | {
"object": {
"SMILES": "CC(=O)OCc1nn2c(=O)cc(C)nc2s1",
"gap": 4.797367184315
},
"node": null
} |
[
[
2.5696,
3.2546,
0.6908
],
[
0.2791,
2.4088,
1.3932
],
[
3.31,
-0.5497,
2.0869
],
[
2.9024,
-3.4514,
-0.809
],
[
1.207,
2.7283,
0.2096
],
[
3.4821,
-0.9827,
0.6317
],
[
4.2496,
-3.218,
-0.1611
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4643,
0,
0
],
[
0,
8.5534,
0
],
[
0,
0,
5.2466
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)/C(O)=N\\C(O)=N/C(C)C",
"gap": 5.760650215085
},
"node": null
} |
[
[
11.5775,
-7.417,
-5.1263
],
[
8.0969,
-1.9452,
-2.6765
],
[
6.8444,
2.3037,
-2.3799
],
[
11.9069,
-4.9064,
-4.9477
],
[
11.1513,
-6.0939,
-3.0065
],
[
11.8638,
-3.7062,
-4.2375
],
[
11.1047,
-4.8967,
-2.294... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.305999999999999,
0,
0
],
[
0,
11.242600000000001,
0
],
[
0,
0,
4.9721
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)/C(O)=N\\Cc1ccc(C)cc1",
"gap": 6.3021567775800005
},
"node": null
} |
[
[
3.4044,
-2.9448,
1.1254
],
[
-1.5217,
-4.1071,
1.4972
],
[
-0.7141,
-1.5581,
-1.2365
],
[
2.05,
2.2353,
-1.2065
],
[
1.4802,
-6.139,
0.3055
],
[
2.5115,
-5.2134,
0.452
],
[
0.177,
-5.7715,
0.6339
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.518699999999999,
0,
0
],
[
0,
9.971499999999999,
0
],
[
0,
0,
4.8191
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H](C)/C(O)=N\\c1c(C)cccc1C",
"gap": 5.766092492095
},
"node": null
} |
[
[
6.7002,
2.8152,
1.917
],
[
8.6357,
-3.6386,
-1.1235
],
[
4.9214,
-0.797,
-1.5999
],
[
5.6145,
0.5068,
2.1347
],
[
5.6781,
-0.8865,
2.1032
],
[
8.0199,
-0.7527,
1.5269
],
[
6.7323,
1.3088,
1.8727
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3931,
0,
0
],
[
0,
8.400500000000001,
0
],
[
0,
0,
5.1977
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)/C(O)=N\\c1ccc(C)c(F)c1",
"gap": 5.6381989823600005
},
"node": null
} |
[
[
0.9047,
2.1403,
-0.9429
],
[
6.4298,
-2.7666,
-2.0188
],
[
4.9258,
-6.0043,
0.4572
],
[
2.1445,
0.18,
0.1353
],
[
3.3211,
-0.4777,
0.4982
],
[
4.6094,
1.3286,
-0.4593
],
[
2.1565,
1.4065,
-0.5355
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4378,
0,
0
],
[
0,
9.9184,
0
],
[
0,
0,
3.8879
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H](C)/C(O)=N\\c1ccc(C)c(F)c1",
"gap": 5.129346081925
},
"node": null
} |
[
[
2.6009,
0.3519,
-2.2148
],
[
4.2292,
-1.9888,
1.1295
],
[
2.4754,
0.3667,
4.2745
],
[
3.144,
1.5855,
4.4164
],
[
1.6865,
0.1049,
3.1556
],
[
2.2215,
2.2981,
2.2749
],
[
2.5006,
0.7203,
-0.7371
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9316,
0,
0
],
[
0,
6.7844,
0
],
[
0,
0,
8.1022
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)/C(O)=N\\c1cccc(F)c1",
"gap": 5.651804674885
},
"node": null
} |
[
[
1.9869,
1.4379,
0.3867
],
[
4.3665,
-1.9893,
2.436
],
[
3.3833,
5.0691,
-1.5562
],
[
4.113,
5.4748,
-0.4363
],
[
3.406,
3.7462,
-1.9919
],
[
4.9039,
3.1823,
-0.171
],
[
2.7738,
0.2348,
-0.1032
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3377,
0,
0
],
[
0,
9.5773,
0
],
[
0,
0,
6.1495
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)/C(O)=N\\c1cccc(F)c1",
"gap": 5.210980237075
},
"node": null
} |
[
[
2.1137,
1.2822,
-1.0919
],
[
4.8964,
-1.3894,
1.1105
],
[
3.2548,
4.4694,
5.1367
],
[
1.8058,
0.3191,
3.188
],
[
0.9429,
2.375,
2.2759
],
[
2.5512,
1.0379,
4.1111
],
[
1.687,
3.112,
3.2021
],
[
1.82... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6818,
0,
0
],
[
0,
7.1689,
0
],
[
0,
0,
7.7386
]
] | {
"object": {
"SMILES": "COc1ccc(NC(=O)[C@@H](C)OC(C)=O)cc1",
"gap": 5.79058273864
},
"node": null
} |
[
[
0.7634,
-0.1246,
-0.3559
],
[
4.5538,
0.4433,
2.3624
],
[
6.0861,
5.9106,
2.1548
],
[
2.817,
3.2102,
-0.1156
],
[
5.1455,
2.8596,
-0.6272
],
[
3.1645,
4.1887,
0.8044
],
[
5.5062,
3.8604,
0.2799
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3921,
0,
0
],
[
0,
8.0149,
0
],
[
0,
0,
5.971299999999999
]
] | {
"object": {
"SMILES": "COc1ccc(NC(=O)[C@H](C)OC(C)=O)cc1",
"gap": 5.521190026645001
},
"node": null
} |
[
[
1.8538,
-5.2993,
-3.6423
],
[
1.0741,
-6.0915,
2.1154
],
[
5.6103,
-2.9296,
-0.1092
],
[
1.0283,
-2.0314,
0.4384
],
[
0.3659,
-5.7379,
-1.6325
],
[
0.1922,
-5.9267,
-0.2591
],
[
2.7186,
-5.4338,
-1.2712
]... | [
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
] | [
[
7.3732,
0,
0
],
[
0,
5.631600000000001,
0
],
[
0,
0,
6.8862000000000005
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H](C)/C(O)=N\\c1cc(C)ccc1C",
"gap": 5.58377621226
},
"node": null
} |
[
[
1.6604,
2.0733,
-0.2598
],
[
6.7856,
-0.7699,
-0.408
],
[
3.2832,
-4.2487,
-1.2246
],
[
-0.4514,
-4.1987,
1.0344
],
[
4.0765,
1.8692,
-1.0093
],
[
5.295,
1.1854,
-1.0331
],
[
3.1365,
0.1032,
0.3155
],
[... | [
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
] | [
[
8.549900000000001,
0,
0
],
[
0,
8.169699999999999,
0
],
[
0,
0,
3.7373000000000003
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H](C)/C(O)=N\\c1cc(C)ccc1C",
"gap": 5.05043306528
},
"node": null
} |
[
[
2.7309,
0.979,
-1.6834
],
[
4.2921,
-2.1581,
0.8887
],
[
0.2231,
0.5135,
3.6479
],
[
1.3226,
0.4144,
2.5573
],
[
2.3961,
0.8551,
-0.2032
],
[
3.1824,
-1.3856,
0.2146
],
[
0.8973,
0.545,
0.0164
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7659,
0,
0
],
[
0,
5.0328,
0
],
[
0,
0,
6.7371
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)C(=O)N1CCN=C1O",
"gap": 6.095350251199999
},
"node": null
} |
[
[
1.6761,
-0.6643,
-0.1127
],
[
4.5888,
-0.1012,
-3.4634
],
[
5.2189,
-4.0539,
0.7839
],
[
4.299,
-2.9453,
0.2025
],
[
3.1102,
-0.1369,
-0.056
],
[
3.7371,
0.3691,
-2.3084
],
[
3.867,
-0.6025,
1.2014
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9964,
0,
0
],
[
0,
6.395,
0
],
[
0,
0,
8.3128
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)C(=O)N1CCN=C1O",
"gap": 5.978341295485
},
"node": null
} |
[
[
0.4468,
-0.2838,
-0.0778
],
[
2.1211,
-2.7628,
0.4971
],
[
1.9093,
2.3052,
-0.0671
],
[
6.9778,
-1.6041,
0.6479
],
[
1.9329,
-0.2301,
0.174
],
[
2.703,
-1.3727,
0.4295
],
[
2.6236,
1.001,
0.1683
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8808,
0,
0
],
[
0,
6.607200000000001,
0
],
[
0,
0,
3.6515
]
] | {
"object": {
"SMILES": "Cc1nc(SCC(=N)O)nc(C)c1C",
"gap": 4.922539555545
},
"node": null
} |
[
[
1.0211,
-0.233,
-0.205
],
[
2.7742,
-2.7177,
-0.0403
],
[
2.4611,
2.3709,
-0.3417
],
[
9.0265,
-1.5449,
0.5216
],
[
2.5282,
-0.1708,
-0.1754
],
[
3.3343,
-1.3181,
-0.0944
],
[
3.2047,
1.0645,
-0.241
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0829,
0,
0
],
[
0,
7.2554,
0
],
[
0,
0,
3.8604000000000003
]
] | {
"object": {
"SMILES": "Cc1nc(S[C@H](C)C(=N)O)nc(C)c1C",
"gap": 5.3878542399
},
"node": null
} |
[
[
1.3555,
-0.1931,
0.6728
],
[
3.3288,
-2.4882,
0.8009
],
[
2.4623,
2.4325,
-0.2346
],
[
7.1173,
-1.9138,
-2.3114
],
[
2.8012,
-0.0444,
0.2679
],
[
3.7115,
-1.1091,
0.3257
],
[
3.3179,
1.1949,
-0.1657
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.422899999999998,
0,
0
],
[
0,
6.397,
0
],
[
0,
0,
5.02
]
] | {
"object": {
"SMILES": "Cc1nc(S[C@H](C)C(=N)O)nc(C)c1C",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
0.4356,
-0.0081,
-2.3912
],
[
-2.451,
1.2277,
7.3919
],
[
-2.5074,
-0.0644,
7.9467
],
[
-1.7927,
1.437,
6.1905
],
[
-1.9093,
-1.1371,
7.3044
],
[
-0.1467,
-0.3373,
1.2442
],
[
0.8015,
-0.4771,
2.4387
],
... | [
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
] | [
[
4.84,
0,
0
],
[
0,
5.0572,
0
],
[
0,
0,
11.988800000000001
]
] | {
"object": {
"SMILES": "COC(=O)CCn1cnc2ccccc2c1=O",
"gap": 5.1184615279050005
},
"node": null
} |
[
[
2.2045,
2.4628,
-0.6054
],
[
-2.9025,
4.1055,
2.3734
],
[
-1.9452,
6.3256,
2.2137
],
[
-1.6521,
3.5539,
2.1432
],
[
-0.682,
5.7717,
1.9968
],
[
1.8237,
4.512,
1.5442
],
[
-4.6893,
7.1916,
3.3069
],
[
... | [
6,
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
] | [
[
11.0938,
0,
0
],
[
0,
6.366099999999999,
0
],
[
0,
0,
5.3353
]
] | {
"object": {
"SMILES": "C/N=C(/O)COc1ccc(-n2cnnn2)cc1",
"gap": 5.376969685880001
},
"node": null
} |
[
[
2.4787,
-0.533,
0.0655
],
[
2.3084,
0.8645,
0.0064
],
[
1.3927,
-1.3994,
0.1009
],
[
-6.2438,
1.0758,
-1.386
],
[
-5.7394,
1.0731,
-0.0045
],
[
-1.485,
0.9096,
0.0052
],
[
-0.1018,
0.5541,
0.0193
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1
] | [
[
10.1406,
0,
0
],
[
0,
5.1905,
0
],
[
0,
0,
3.0063
]
] | {
"object": {
"SMILES": "N#CCOC(=O)c1cc2c(F)cccc2s1",
"gap": 4.28307200687
},
"node": null
} |
[
[
-2.0133,
3.0794,
0.0629
],
[
3.555,
6.7048,
6.7042
],
[
5.4332,
7.0788,
5.1042
],
[
-0.5594,
2.6998,
0.3442
],
[
3.4609,
4.5934,
2.2953
],
[
1.6748,
4.2196,
3.8375
],
[
4.1314,
5.3663,
3.2402
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7818,
0,
0
],
[
0,
6.072,
0
],
[
0,
0,
8.0427
]
] | {
"object": {
"SMILES": "CCN(C[C]([NH])O)Cc1ccc(N(C)C)cc1",
"gap": 5.20281682156
},
"node": null
} |
[
[
0.8786,
0.1529,
-0.0619
],
[
4.1867,
-4.3011,
-0.1998
],
[
7.5891,
3.9294,
0.0958
],
[
7.9233,
2.5569,
0.0518
],
[
6.2674,
4.3273,
0.1031
],
[
6.9315,
1.5986,
0.0153
],
[
3.8383,
3.7721,
0.0759
],
[
... | [
6,
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
] | [
[
8.5168,
0,
0
],
[
0,
10.0618,
0
],
[
0,
0,
1.9317
]
] | {
"object": {
"SMILES": "COC(=O)c1oc2c(ccc3ccccc32)c1C",
"gap": 4.432734624645001
},
"node": null
} |
[
[
0.8605,
1.313,
0.9317
],
[
7.7075,
7.3472,
1.8412
],
[
7.571,
5.9992,
3.9204
],
[
3.2816,
-0.048,
0.0492
],
[
5.3286,
3.0767,
1.8223
],
[
5.462,
4.3736,
-0.1776
],
[
5.9969,
4.0746,
2.5252
],
[
6.13... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5515,
0,
0
],
[
0,
8.6423,
0
],
[
0,
0,
5.9041999999999994
]
] | {
"object": {
"SMILES": "C[C@@H](C(=N)O)N(C)Cc1ccc(N(C)C)cc1",
"gap": 5.336152608305
},
"node": null
} |
[
[
1.8605,
-3.322,
0.4539
],
[
7.1691,
-7.4705,
-1.4772
],
[
6.6805,
-6.454,
-3.698
],
[
3.0985,
0.2423,
-0.0533
],
[
4.9317,
-3.1303,
-1.7336
],
[
5.3839,
-4.112,
0.3941
],
[
5.4576,
-4.2478,
-2.3726
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7037,
0,
0
],
[
0,
8.971,
0
],
[
0,
0,
5.7219999999999995
]
] | {
"object": {
"SMILES": "C[C@H]([C]([NH])O)N(C)Cc1ccc(N(C)C)cc1",
"gap": 5.200095683055
},
"node": null
} |
[
[
-1.0127,
0.1067,
2.2604
],
[
0.3238,
-0.1007,
2.6109
],
[
-1.4051,
-0.0211,
0.928
],
[
1.9989,
-6.024,
-0.3291
],
[
0.9928,
-5.094,
-0.6462
],
[
1.2631,
-0.4326,
1.6352
],
[
-0.4647,
-0.3597,
-0.047
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4636,
0,
0
],
[
0,
7.4509,
0
],
[
0,
0,
5.3614
]
] | {
"object": {
"SMILES": "O=c1cnn(Cc2ccccc2)c2ccccc12",
"gap": 4.364706162020001
},
"node": null
} |
[
[
0.7073,
-4.7202,
-1.9692
],
[
4.1374,
-5.2655,
4.1413
],
[
3.8886,
-3.8972,
4.0115
],
[
4.4309,
-6.028,
3.0094
],
[
3.9332,
-3.2923,
2.7555
],
[
4.4748,
-5.4214,
1.7535
],
[
4.2678,
-3.4046,
0.2508
],
[... | [
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
] | [
[
6.0127,
0,
0
],
[
0,
7.5686,
0
],
[
0,
0,
7.7179
]
] | {
"object": {
"SMILES": "Cc1noc(N)c1C(=O)OCc1ccccc1",
"gap": 5.6817371984400005
},
"node": null
} |
[
[
0.7343,
-0.9328,
-0.4994
],
[
2.2651,
-0.9203,
-0.46
],
[
5.8858,
2.2915,
1.1205
],
[
7.2038,
1.8293,
1.1683
],
[
4.8041,
1.402,
1.0723
],
[
7.4914,
0.4576,
1.1691
],
[
8.2294,
-2.741,
2.3525
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5546,
0,
0
],
[
0,
7.1089,
0
],
[
0,
0,
4.8461
]
] | {
"object": {
"SMILES": "CCCn1c(=O)n(CC#N)c2ccccc21",
"gap": 5.48581522608
},
"node": null
} |
[
[
5.8565,
-1.9374,
-0.2666
],
[
8.4222,
4.4633,
-6.9921
],
[
6.2159,
5.575,
-6.9673
],
[
4.771,
0.5599,
-1.7512
],
[
3.0249,
0.705,
-0.3154
],
[
5.2237,
3.631,
-5.0597
],
[
4.588,
-1.2215,
0.1702
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7213,
0,
0
],
[
0,
9.2956,
0
],
[
0,
0,
9.2241
]
] | {
"object": {
"SMILES": "CC(=O)c1c[nH]c(C(=O)NCC(=O)N(C)C)c1",
"gap": 5.404181070930001
},
"node": null
} |
[
[
1.4121,
0.9603,
-0.3629
],
[
4.9838,
-4.7401,
-0.6286
],
[
4.7043,
0.813,
1.5653
],
[
3.4901,
1.2791,
1.0545
],
[
5.1835,
-0.4469,
1.2236
],
[
3.2217,
-0.788,
-0.1582
],
[
2.8482,
-2.9614,
-4.1528
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5272,
0,
0
],
[
0,
7.7635000000000005,
0
],
[
0,
0,
8.144300000000001
]
] | {
"object": {
"SMILES": "Cc1cccc(O[C@H](C)C(=O)OCC(=N)O)c1",
"gap": 5.39329651691
},
"node": null
} |
[
[
0.6539,
-0.555,
1.1877
],
[
5.643,
-2.8126,
-2.9934
],
[
4.2151,
0.3857,
0.2071
],
[
2.9231,
0.4698,
0.7131
],
[
4.676,
-0.783,
-0.4097
],
[
2.5081,
-1.7926,
0.0017
],
[
5.0322,
-6.6697,
-0.0486
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6244,
0,
0
],
[
0,
10.081900000000001,
0
],
[
0,
0,
5.9489
]
] | {
"object": {
"SMILES": "Cc1cccc(O[C@H](C)C(=O)OCC(=N)O)c1",
"gap": 5.5375168576750005
},
"node": null
} |
[
[
3.0519,
-0.0513,
-1.4969
],
[
3.1489,
2.704,
2.7292
],
[
1.0464,
1.3965,
2.3351
],
[
3.2209,
-1.1961,
0.764
],
[
2.9536,
1.3133,
0.6416
],
[
3.1995,
0.1899,
2.8956
],
[
2.6023,
-0.0248,
-0.0315
],
[
... | [
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
] | [
[
4.135999999999999,
0,
0
],
[
0,
8.3865,
0
],
[
0,
0,
9.755700000000001
]
] | {
"object": {
"SMILES": "C[C@H]1C/C(=N/NC(=O)C(N)=O)CC(C)(C)C1",
"gap": 5.257239591659999
},
"node": null
} |
[
[
2.9207,
-0.0252,
-1.3369
],
[
0.537,
-0.1445,
-0.3868
],
[
3.6332,
1.3981,
4.169
],
[
3.3989,
-5.349,
2.6673
],
[
3.8396,
-4.7675,
3.871
],
[
2.9504,
-4.541,
1.6344
],
[
3.832,
-3.3917,
4.0383
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6826,
0,
0
],
[
0,
8.8901,
0
],
[
0,
0,
6.990500000000001
]
] | {
"object": {
"SMILES": "CSc1nc2ccccc2c(=O)n1C(C)C",
"gap": 4.87628020096
},
"node": null
} |
[
[
4.9513,
-0.1388,
-0.3147
],
[
4.3196,
-5.5269,
-0.3877
],
[
-0.459,
-5.0292,
0.4139
],
[
6.5559,
-3.3743,
0.6257
],
[
7.5657,
-2.4883,
0.4387
],
[
5.7064,
-1.3678,
0.0457
],
[
5.3314,
-2.6519,
0.3673
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8361,
0,
0
],
[
0,
6.8471,
0
],
[
0,
0,
2.6935000000000002
]
] | {
"object": {
"SMILES": "CSc1nnc(-c2ccoc2C)n1C",
"gap": 5.363363993355001
},
"node": null
} |
[
[
2.6331,
0.1058,
1.8588
],
[
4.5532,
-0.9398,
-3.6589
],
[
5.7989,
0.9608,
-2.7889
],
[
4.0186,
-1.1656,
-2.3885
],
[
5.2583,
0.7326,
-1.5241
],
[
-0.2653,
0.2697,
-1.8597
],
[
2.7549,
0.2305,
0.3468
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2912,
0,
0
],
[
0,
3.7624,
0
],
[
0,
0,
7.3872
]
] | {
"object": {
"SMILES": "C[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=N)O",
"gap": 5.861332339770001
},
"node": null
} |
[
[
1.6185,
0.7683,
0.0573
],
[
5.0947,
1.6543,
3.4128
],
[
3.3318,
0.1474,
4.1251
],
[
4.9147,
1.2284,
2.0986
],
[
3.1645,
-0.2898,
2.8092
],
[
2.3226,
-3.9189,
0.6877
],
[
2.6681,
-0.3134,
-0.2139
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6627,
0,
0
],
[
0,
7.9396,
0
],
[
0,
0,
6.956499999999999
]
] | {
"object": {
"SMILES": "C[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=N)O",
"gap": 5.727996553025
},
"node": null
} |
[
[
8.9505,
0.4755,
-2.3543
],
[
7.515,
0.6625,
-1.8589
],
[
1.4361,
-0.3228,
-0.0892
],
[
0.7828,
0.5886,
0.7454
],
[
2.6504,
0.0306,
-0.6725
],
[
1.3498,
1.8324,
0.9985
],
[
4.7499,
3.197,
-1.0169
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8118,
0,
0
],
[
0,
6.3194,
0
],
[
0,
0,
6.1931
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N[C@H]1CCOc2ccccc21",
"gap": 5.69806402947
},
"node": null
} |
[
[
1.0882,
1.176,
0.402
],
[
1.7361,
0.6527,
-0.8848
],
[
4.9543,
-4.4852,
0.5406
],
[
6.0726,
-4.5992,
1.3758
],
[
4.3969,
-3.2309,
0.318
],
[
6.6266,
-3.4701,
1.9654
],
[
4.8067,
0.2906,
1.7225
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3564,
0,
0
],
[
0,
8.3294,
0
],
[
0,
0,
5.2743
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N[C@@H]1CCOc2ccccc21",
"gap": 5.676294921429999
},
"node": null
} |
[
[
-2.307,
1.9302,
-1.7651
],
[
-0.5495,
-2.316,
-1.7107
],
[
-0.6009,
-2.4713,
-0.3229
],
[
-0.0518,
-1.1334,
-2.2518
],
[
-0.1412,
-1.4566,
0.5092
],
[
1.0755,
2.2926,
-0.9363
],
[
1.6507,
1.6886,
0.3365
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0254,
0,
0
],
[
0,
6.5014,
0
],
[
0,
0,
7.296200000000001
]
] | {
"object": {
"SMILES": "C/N=C(/S)N[C@H]1CCOc2ccccc21",
"gap": 5.635477843855
},
"node": null
} |
[
[
0.3793,
0.542,
-0.7488
],
[
0.761,
-0.5421,
3.7043
],
[
-0.527,
-0.1466,
4.0754
],
[
1.53,
0.2918,
2.8964
],
[
-1.0277,
1.0799,
3.6537
],
[
1.0076,
3.5576,
0.9476
],
[
0.0653,
4.1146,
2.0029
],
[
1.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2856,
0,
0
],
[
0,
6.3966,
0
],
[
0,
0,
6.1558
]
] | {
"object": {
"SMILES": "C/N=C(/S)N[C@H]1CCOc2ccccc21",
"gap": 5.63275670535
},
"node": null
} |
[
[
2.7075,
0.7158,
1.1286
],
[
7.3326,
-1.6862,
-1.1314
],
[
6.4116,
-2.7319,
-1.1089
],
[
6.8588,
-0.3792,
-1.0351
],
[
5.0495,
-2.474,
-0.9774
],
[
3.5564,
1.484,
-1.16
],
[
5.0397,
1.3528,
-0.8068
],
[
... | [
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
] | [
[
7.448,
0,
0
],
[
0,
6.428800000000001,
0
],
[
0,
0,
4.5798
]
] | {
"object": {
"SMILES": "C[C@H]1CCc2ccccc2N1C[C]([NH])O",
"gap": 5.374248547375
},
"node": null
} |
[
[
0.8253,
0.1294,
-0.6972
],
[
7.095,
-1.2381,
-1.6769
],
[
6.2899,
-2.3411,
-1.96
],
[
6.5087,
-0.1021,
-1.1228
],
[
4.9257,
-2.3056,
-1.6827
],
[
3.0604,
1.2987,
-0.6562
],
[
4.5249,
1.1982,
-0.2315
],
... | [
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
] | [
[
7.9166,
0,
0
],
[
0,
6.6827000000000005,
0
],
[
0,
0,
3.4888000000000003
]
] | {
"object": {
"SMILES": "C[C@@H]1CCc2ccccc2N1CC(=N)O",
"gap": 5.548401411695
},
"node": null
} |
[
[
3.6501,
-1.7145,
0.2789
],
[
2.8347,
-4.1228,
0.634
],
[
-1.6532,
-4.6845,
2.9812
],
[
-2.1191,
-4.1953,
4.2044
],
[
-0.7742,
-3.9113,
2.2256
],
[
-1.7094,
-2.9458,
4.6582
],
[
0.4657,
-0.3412,
2.2396
],
... | [
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
] | [
[
7.5013000000000005,
0,
0
],
[
0,
6.4819,
0
],
[
0,
0,
7.8767
]
] | {
"object": {
"SMILES": "CC(C)/C(O)=N\\[C@H]1CCOc2ccccc21",
"gap": 5.766092492095
},
"node": null
} |
[
[
1.6606,
-1.2808,
-0.4985
],
[
2.0514,
1.2443,
-0.6792
],
[
-0.9531,
-2.735,
3.7346
],
[
-1.3467,
-2.306,
5.0063
],
[
-0.2828,
-1.8486,
2.8957
],
[
-1.0648,
-1.0114,
5.4254
],
[
0.4633,
1.8715,
2.8317
],
... | [
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
] | [
[
6.5939000000000005,
0,
0
],
[
0,
6.716200000000001,
0
],
[
0,
0,
8.1776
]
] | {
"object": {
"SMILES": "CC(C)/C(O)=N\\[C@@H]1CCOc2ccccc21",
"gap": 5.684458336945
},
"node": null
} |
[
[
1.392,
0.5901,
0.008
],
[
9.4174,
0.667,
-0.7341
],
[
7.9114,
0.9344,
2.7823
],
[
6.8178,
-2.5624,
-0.1982
],
[
5.4126,
-2.4475,
0.3899
],
[
3.7591,
1.4862,
-0.1897
],
[
5.1412,
1.3236,
-0.1927
],
[
... | [
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,
1,
1
] | [
[
9.114799999999999,
0,
0
],
[
0,
7.525600000000001,
0
],
[
0,
0,
5.396
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@@H](C)N1CCCc2cc(C)ccc21",
"gap": 5.107576973885
},
"node": null
} |
[
[
1.0638,
0.5918,
1.1648
],
[
7.6826,
1.4576,
-1.7534
],
[
8.188,
0.3392,
2.5364
],
[
5.9719,
-2.5359,
-1.0155
],
[
4.8965,
-2.5336,
0.0742
],
[
3.3794,
1.4588,
0.5796
],
[
4.7086,
1.2676,
0.2056
],
[
... | [
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,
1,
1
] | [
[
10.2324,
0,
0
],
[
0,
6.0136,
0
],
[
0,
0,
5.892099999999999
]
] | {
"object": {
"SMILES": "C/N=C(/O)[C@@H](C)N1CCCc2cc(C)ccc21",
"gap": 5.05587534229
},
"node": null
} |
[
[
1.7483,
-3.0014,
-0.3456
],
[
1.3437,
-5.0493,
-1.6751
],
[
0.0561,
-4.669,
0.4679
],
[
-1.2252,
-1.0733,
2.5356
],
[
-0.2932,
-0.1489,
3.0171
],
[
-1.3257,
-1.2946,
1.1627
],
[
0.5097,
0.5586,
2.1285
],
... | [
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
] | [
[
4.5215,
0,
0
],
[
0,
7.769,
0
],
[
0,
0,
7.1609
]
] | {
"object": {
"SMILES": "CC(C)(C)/C(O)=N\\[C@@H]1CCOc2ccccc21",
"gap": 5.71983313751
},
"node": null
} |
[
[
2.1682,
0.4249,
1.248
],
[
4.113,
1.327,
0.0017
],
[
4.354,
-0.7597,
1.4276
],
[
-0.5705,
-2.4396,
2.3422
],
[
-1.4491,
-1.365,
2.5216
],
[
0.1459,
-2.5392,
1.152
],
[
-1.6025,
-0.4095,
1.5228
],
[
... | [
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
] | [
[
7.587200000000001,
0,
0
],
[
0,
5.3681,
0
],
[
0,
0,
6.6235
]
] | {
"object": {
"SMILES": "CC(C)(C)/C(O)=N\\[C@@H]1CCOc2ccccc21",
"gap": 5.635477843855001
},
"node": null
} |
[
[
1.0377,
-0.2055,
-1.2127
],
[
8.1601,
0.6292,
-1.1778
],
[
6.8439,
-2.1184,
0.4188
],
[
5.3367,
-2.3688,
0.3306
],
[
3.0409,
1.1887,
-0.5166
],
[
4.3435,
1.31,
-0.0543
],
[
7.0902,
-0.87,
1.2703
],
[
... | [
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
] | [
[
9.518799999999999,
0,
0
],
[
0,
5.9854,
0
],
[
0,
0,
4.4825
]
] | {
"object": {
"SMILES": "Cc1ccc2c(c1)CCCN2[C@H](C)C(=N)O",
"gap": 5.390575378405
},
"node": null
} |
[
[
1.3116,
0.7459,
0.4475
],
[
7.4237,
1.3019,
-1.3401
],
[
6.5126,
-2.6023,
-0.9823
],
[
5.0041,
-2.4973,
-0.73
],
[
3.747,
1.3042,
0.8936
],
[
5.0989,
0.9901,
0.8658
],
[
7.2508,
-1.9725,
0.2034
],
[
... | [
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
] | [
[
9.1481,
0,
0
],
[
0,
6.2034,
0
],
[
0,
0,
4.5148
]
] | {
"object": {
"SMILES": "Cc1ccc2c(c1)CCCN2[C@@H](C)[C]([NH])O",
"gap": 5.28989325372
},
"node": null
} |
[
[
1.0377,
0.3321,
-0.0477
],
[
6.5804,
-2.6486,
-0.4559
],
[
5.162,
-2.5814,
0.1144
],
[
3.3616,
1.3116,
-0.3396
],
[
4.7446,
1.1846,
-0.4333
],
[
7.3857,
-1.45,
0.0343
],
[
3.1713,
-1.0384,
0.0191
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0026,
0,
0
],
[
0,
7.0303,
0
],
[
0,
0,
3.7622
]
] | {
"object": {
"SMILES": "Cc1ccc2c(c1)CCCN2CC(=N)O",
"gap": 5.45860384103
},
"node": null
} |
[
[
-2.578,
0.5226,
-0.2547
],
[
-2.4025,
-0.3146,
1.0171
],
[
-1.3294,
1.3772,
-0.5086
],
[
-1.2294,
-1.2886,
0.8536
],
[
1.1562,
1.1574,
-0.8864
],
[
2.3791,
0.5109,
-0.7568
],
[
1.2548,
-1.2859,
0.4265
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5309,
0,
0
],
[
0,
5.619,
0
],
[
0,
0,
3.6371
]
] | {
"object": {
"SMILES": "NS(=O)(=O)c1ccc2c(c1)CCCC2",
"gap": 5.956572187445
},
"node": null
} |
[
[
-0.1128,
-3.8142,
0.4376
],
[
0.8707,
-3.0328,
1.0933
],
[
5.1762,
0.9565,
-2.4895
],
[
5.1308,
-1.2568,
-3.4083
],
[
6.0237,
1.3011,
-3.5404
],
[
5.9816,
-0.8057,
-4.4138
],
[
-0.2699,
-3.4633,
-0.8808
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3835,
0,
0
],
[
0,
6.918799999999999,
0
],
[
0,
0,
7.3309999999999995
]
] | {
"object": {
"SMILES": "N#C/C(=C\\c1ccncc1)C(=O)c1cccs1",
"gap": 4.206880128730001
},
"node": null
} |
[
[
3.439,
4.3159,
1.6093
],
[
6.1576,
3.9278,
-1.0306
],
[
5.4312,
3.8419,
-2.2193
],
[
-2.788,
5.6845,
-1.2759
],
[
5.4896,
4.0785,
0.1827
],
[
-1.4376,
5.261,
-1.3327
],
[
4.0428,
3.8991,
-2.1726
],
[
... | [
6,
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
] | [
[
11.6898,
0,
0
],
[
0,
5.4489,
0
],
[
0,
0,
5.432
]
] | {
"object": {
"SMILES": "Cc1ccccc1C(=O)/C(C#N)=C\\c1ccco1",
"gap": 3.73884430587
},
"node": null
} |
[
[
1.7781,
-0.2936,
-1.501
],
[
3.4504,
-1.1473,
1.8288
],
[
9.6854,
-3.4234,
-5.0772
],
[
2.5582,
-0.6292,
0.8873
],
[
4.5709,
-1.8569,
1.4121
],
[
8.6915,
-2.785,
-4.2928
],
[
10.0232,
-4.5683,
-4.4055
],
... | [
6,
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
] | [
[
9.77,
0,
0
],
[
0,
6.017799999999999,
0
],
[
0,
0,
8.9048
]
] | {
"object": {
"SMILES": "Cc1cccc(C(=O)/C(C#N)=C/c2ccco2)c1",
"gap": 3.73884430587
},
"node": null
} |
[
[
1.1326,
0.811,
0.0768
],
[
0.5431,
-0.4942,
-0.5155
],
[
1.3943,
0.1845,
2.5925
],
[
0.2043,
-2.8741,
-4.0782
],
[
1.0481,
0.5975,
3.8469
],
[
-0.7843,
-2.6327,
-4.9873
],
[
0.1417,
2.0714,
2.0715
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2375,
0,
0
],
[
0,
6.3418,
0
],
[
0,
0,
10.807300000000001
]
] | {
"object": {
"SMILES": "O/C(CCc1ccsc1)=N/c1nccs1",
"gap": 4.813694015345
},
"node": null
} |
[
[
1.8357,
-1.6722,
-4.8704
],
[
9.3919,
1.8358,
-1.5532
],
[
9.1797,
0.4779,
-1.9008
],
[
8.3489,
2.7329,
-1.5909
],
[
7.9297,
0.0441,
-2.2789
],
[
4.6961,
2.773,
-2.4107
],
[
5.9443,
3.2108,
-2.0295
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.390899999999998,
0,
0
],
[
0,
6.5747,
0
],
[
0,
0,
6.017899999999999
]
] | {
"object": {
"SMILES": "C=N/C(O)=C(/C#N)Cc1ccc2ccccc2c1",
"gap": 4.07082320348
},
"node": null
} |
[
[
3.3174,
1.0091,
-1.372
],
[
8.3651,
-1.9801,
-1.1352
],
[
5.5671,
-6.1618,
-1.6547
],
[
5.8352,
0.8248,
-1.6452
],
[
7.0241,
0.0979,
-1.5817
],
[
4.6243,
-1.1058,
-0.9159
],
[
5.8141,
-3.2596,
-0.435
],
... | [
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
] | [
[
6.6716,
0,
0
],
[
0,
8.9312,
0
],
[
0,
0,
4.5855
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C\\c1cc(C)ccc1C",
"gap": 4.193274436205
},
"node": null
} |
[
[
2.1209,
-1.5371,
-0.2084
],
[
6.9375,
-2.9008,
0.3427
],
[
9.9659,
0.6268,
2.2019
],
[
3.9706,
0.1926,
-0.2263
],
[
5.3119,
0.5427,
-0.1689
],
[
4.572,
-2.1119,
0.0728
],
[
7.7318,
-0.0839,
0.0897
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.110899999999999,
0,
0
],
[
0,
6.822,
0
],
[
0,
0,
4.9638
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C\\c1ccc(C)cc1C",
"gap": 4.127967112085
},
"node": null
} |
[
[
5.5249,
-0.6221,
1.4237
],
[
1.682,
-6.1126,
3.7233
],
[
2.5249,
-5.826,
2.6474
],
[
1.3754,
-5.1327,
4.6668
],
[
3.3528,
-2.1351,
3.2868
],
[
1.2398,
-1.1781,
2.3341
],
[
2.6506,
-1.3381,
2.1939
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4556000000000004,
0,
0
],
[
0,
7.0305,
0
],
[
0,
0,
6.1568
]
] | {
"object": {
"SMILES": "C=N/C(O)=C(/C#N)Cc1c(F)cccc1F",
"gap": 4.32116794594
},
"node": null
} |
[
[
0.84,
0.4912,
0.1548
],
[
1.554,
-7.5872,
-5.17
],
[
2.3112,
0.0338,
0.159
],
[
2.4356,
-2.4129,
-0.5051
],
[
2.9504,
-0.7541,
-2.1669
],
[
2.6412,
-3.4282,
-1.4309
],
[
3.1588,
-1.7615,
-3.1004
],
[
... | [
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
] | [
[
5.0073,
0,
0
],
[
0,
9.8101,
0
],
[
0,
0,
7.1875
]
] | {
"object": {
"SMILES": "CCc1ccc(/C=C(C#N)/C(O)=N\\C)cc1",
"gap": 4.09803458853
},
"node": null
} |
[
[
3.5371,
1.1716,
-0.7668
],
[
5.6592,
-6.2484,
-1.8041
],
[
6.971,
-0.1028,
-1.8616
],
[
5.8809,
0.7393,
-1.6363
],
[
6.9068,
-1.4377,
-1.4813
],
[
4.6601,
-1.0854,
-0.6485
],
[
5.7724,
-3.3656,
-0.4952
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2782,
0,
0
],
[
0,
9.184999999999999,
0
],
[
0,
0,
4.6442
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C\\c1cccc(C)c1",
"gap": 4.236812652285
},
"node": null
} |
[
[
4.0073,
-1.3117,
-0.09
],
[
4.8203,
-2.1336,
4.6016
],
[
5.0611,
0.0883,
3.6691
],
[
6.1104,
-2.0721,
5.1109
],
[
6.3491,
0.1615,
4.1823
],
[
2.9158,
-1.2151,
3.3398
],
[
8.2189,
-0.8455,
5.4252
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.440299999999999,
0,
0
],
[
0,
5.191599999999999,
0
],
[
0,
0,
6.9473
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C/c1ccc(C#N)cc1",
"gap": 4.351100469495
},
"node": null
} |
[
[
1.4381,
1.1682,
0.6597
],
[
9.514,
-1.513,
-2.7637
],
[
2.8973,
-0.7985,
0.9173
],
[
3.0601,
0.6234,
-1.1128
],
[
3.8859,
-1.5837,
0.4646
],
[
4.0498,
-0.1455,
-1.5901
],
[
6.0835,
-1.0604,
-0.5332
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1085,
0,
0
],
[
0,
5.966,
0
],
[
0,
0,
5.1043
]
] | {
"object": {
"SMILES": "C=C1C=CC(/C=C(C#N)/C(O)=N\\C)C=C1",
"gap": 4.166063051155001
},
"node": null
} |
[
[
0.6983,
1.9386,
-2.8338
],
[
1.9849,
5.1221,
0.8588
],
[
-0.1829,
0.2038,
0.4446
],
[
0.9295,
0.4798,
1.2403
],
[
-0.235,
0.6808,
-0.8653
],
[
1.9739,
1.2384,
0.7231
],
[
3.0366,
2.5121,
-1.1531
],
[
... | [
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
] | [
[
6.9830000000000005,
0,
0
],
[
0,
6.5824,
0
],
[
0,
0,
5.7288
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C/c1ccccc1C",
"gap": 4.4463403171700016
},
"node": null
} |
[
[
-0.3371,
1.6945,
-0.469
],
[
2.6033,
5.0563,
-2.4083
],
[
0.765,
-0.6204,
-0.2376
],
[
1.982,
-1.2437,
-0.1329
],
[
2.5881,
2.6042,
-0.4145
],
[
5.0261,
2.4557,
-0.1712
],
[
0.8641,
0.7919,
-0.3456
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2947999999999995,
0,
0
],
[
0,
7.9375,
0
],
[
0,
0,
4.3486
]
] | {
"object": {
"SMILES": "C/N=C(O)\\C(C#N)=C\\c1sccc1C",
"gap": 3.839526430555
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.